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 23:48:31
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 0.207 0.548 0.707- 9 1.50 3 1.65 7 1.87 6 1.87
2 0.417 0.523 0.645- 3 1.64 5 1.87 4 1.90 8 2.00
3 0.314 0.569 0.673- 2 1.64 1 1.65
4 0.427 0.471 0.463- 12 1.10 11 1.10 10 1.10 2 1.90
5 0.493 0.665 0.683- 15 1.10 14 1.10 13 1.10 2 1.87
6 0.180 0.366 0.727- 17 1.10 16 1.10 18 1.10 1 1.87
7 0.140 0.627 0.570- 20 1.10 19 1.10 21 1.10 1 1.87
8 0.452 0.360 0.749- 23 1.18 22 1.27 2 2.00
9 0.189 0.619 0.836- 1 1.50
10 0.497 0.446 0.436- 4 1.10
11 0.406 0.555 0.399- 4 1.10
12 0.385 0.384 0.438- 4 1.10
13 0.475 0.752 0.620- 5 1.10
14 0.563 0.639 0.662- 5 1.10
15 0.488 0.695 0.788- 5 1.10
16 0.108 0.353 0.747- 6 1.10
17 0.217 0.321 0.810- 6 1.10
18 0.196 0.310 0.635- 6 1.10
19 0.150 0.574 0.475- 7 1.10
20 0.160 0.732 0.555- 7 1.10
21 0.069 0.625 0.595- 7 1.10
22 0.532 0.326 0.736- 8 1.27
23 0.402 0.291 0.810- 8 1.18
24 0.702 0.441 0.852-
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)
0.207395340 0.548237490 0.707297840
0.417230170 0.522698990 0.644562490
0.314353120 0.569167310 0.673341420
0.427306970 0.470571330 0.462917260
0.493433280 0.665329660 0.682545930
0.179808470 0.366457500 0.726834470
0.140363450 0.626822610 0.570346800
0.451528450 0.360307560 0.748800070
0.188927770 0.619295840 0.836153610
0.496731640 0.445544620 0.436033410
0.405814570 0.554820110 0.399401120
0.385116490 0.383861040 0.437977670
0.474851960 0.751683890 0.620306590
0.563375800 0.639419640 0.662059820
0.488039420 0.694697820 0.787839330
0.108171110 0.353493800 0.747453090
0.217092080 0.321257430 0.810122160
0.195503400 0.309699360 0.635363800
0.149559860 0.573723690 0.474917550
0.159833930 0.731807690 0.555450790
0.068841060 0.624750410 0.595168130
0.532351210 0.326045710 0.736140750
0.402435330 0.290577140 0.809965990
0.701888420 0.440829980 0.851932880
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)
0.20739534 0.54823749 0.70729784
0.41723017 0.52269899 0.64456249
0.31435312 0.56916731 0.67334142
0.42730697 0.47057133 0.46291726
0.49343328 0.66532966 0.68254593
0.17980847 0.36645750 0.72683447
0.14036345 0.62682261 0.57034680
0.45152845 0.36030756 0.74880007
0.18892777 0.61929584 0.83615361
0.49673164 0.44554462 0.43603341
0.40581457 0.55482011 0.39940112
0.38511649 0.38386104 0.43797767
0.47485196 0.75168389 0.62030659
0.56337580 0.63941964 0.66205982
0.48803942 0.69469782 0.78783933
0.10817111 0.35349380 0.74745309
0.21709208 0.32125743 0.81012216
0.19550340 0.30969936 0.63536380
0.14955986 0.57372369 0.47491755
0.15983393 0.73180769 0.55545079
0.06884106 0.62475041 0.59516813
0.53235121 0.32604571 0.73614075
0.40243533 0.29057714 0.80996599
0.70188842 0.44082998 0.85193288
position of ions in cartesian coordinates (Angst):
3.11093010 5.48237490 7.07297840
6.25845255 5.22698990 6.44562490
4.71529680 5.69167310 6.73341420
6.40960455 4.70571330 4.62917260
7.40149920 6.65329660 6.82545930
2.69712705 3.66457500 7.26834470
2.10545175 6.26822610 5.70346800
6.77292675 3.60307560 7.48800070
2.83391655 6.19295840 8.36153610
7.45097460 4.45544620 4.36033410
6.08721855 5.54820110 3.99401120
5.77674735 3.83861040 4.37977670
7.12277940 7.51683890 6.20306590
8.45063700 6.39419640 6.62059820
7.32059130 6.94697820 7.87839330
1.62256665 3.53493800 7.47453090
3.25638120 3.21257430 8.10122160
2.93255100 3.09699360 6.35363800
2.24339790 5.73723690 4.74917550
2.39750895 7.31807690 5.55450790
1.03261590 6.24750410 5.95168130
7.98526815 3.26045710 7.36140750
6.03652995 2.90577140 8.09965990
10.52832630 4.40829980 8.51932880
--------------------------------------------------------------------------------------------------------
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 126081. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2014. 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 1430
Maximum index for augmentation-charges 1454 (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) : 0.2885344E+03 (-0.1254683E+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 = 1475.75269136
-Hartree energ DENC = -2517.24159646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49962278
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = 0.00140753
eigenvalues EBANDS = -309.04349173
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.53441017 eV
energy without entropy = 288.53300263 energy(sigma->0) = 288.53394099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.3268606E+03 (-0.3162391E+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 = 1475.75269136
-Hartree energ DENC = -2517.24159646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49962278
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.04852560
eigenvalues EBANDS = -635.85420552
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.32623676 eV
energy without entropy = -38.27771116 energy(sigma->0) = -38.31006156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.8879932E+02 (-0.8842039E+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 = 1475.75269136
-Hartree energ DENC = -2517.24159646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49962278
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05434484
eigenvalues EBANDS = -724.64770608
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.12555656 eV
energy without entropy = -127.07121172 energy(sigma->0) = -127.10744162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5511073E+01 (-0.5494539E+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 = 1475.75269136
-Hartree energ DENC = -2517.24159646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49962278
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.04970592
eigenvalues EBANDS = -730.16341752
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.63662908 eV
energy without entropy = -132.58692316 energy(sigma->0) = -132.62006044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1676531E+00 (-0.1675861E+00)
number of electron 49.0000005 magnetization
augmentation part 1.2969579 magnetization
Broyden mixing:
rms(total) = 0.21381E+01 rms(broyden)= 0.21374E+01
rms(prec ) = 0.25022E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2517.24159646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49962278
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.04937433
eigenvalues EBANDS = -730.33140222
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.80428219 eV
energy without entropy = -132.75490786 energy(sigma->0) = -132.78782408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1365217E+02 (-0.3510698E+01)
number of electron 49.0000003 magnetization
augmentation part 1.0080788 magnetization
Broyden mixing:
rms(total) = 0.10548E+01 rms(broyden)= 0.10546E+01
rms(prec ) = 0.11685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2619.95534911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.69055202
PAW double counting = 2063.69349093 -2032.95153287
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -619.06778092
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.15211597 eV
energy without entropy = -119.09569706 energy(sigma->0) = -119.13330966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1782704E+01 (-0.5803342E+00)
number of electron 49.0000003 magnetization
augmentation part 0.9350830 magnetization
Broyden mixing:
rms(total) = 0.51418E+00 rms(broyden)= 0.51406E+00
rms(prec ) = 0.57131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
1.4389 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2670.97174041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.08972899
PAW double counting = 3318.93888002 -3288.44496054
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -569.41982403
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.36941195 eV
energy without entropy = -117.31299309 energy(sigma->0) = -117.35060566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.5741762E+00 (-0.6340323E-01)
number of electron 49.0000003 magnetization
augmentation part 0.9534326 magnetization
Broyden mixing:
rms(total) = 0.15589E+00 rms(broyden)= 0.15587E+00
rms(prec ) = 0.20019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
2.3064 1.1419 1.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2693.73906828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.75013042
PAW double counting = 3912.93172157 -3882.42256953
entropy T*S EENTRO = -0.03977452
eigenvalues EBANDS = -547.77059828
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.79523574 eV
energy without entropy = -116.75546121 energy(sigma->0) = -116.78197756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.2368064E-01 (-0.1508581E+00)
number of electron 49.0000007 magnetization
augmentation part 0.9140234 magnetization
Broyden mixing:
rms(total) = 0.47378E+00 rms(broyden)= 0.47352E+00
rms(prec ) = 0.67452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
2.2914 1.1434 1.1434 0.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2713.31443721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.93267576
PAW double counting = 4211.01135429 -4180.53090105
entropy T*S EENTRO = -0.04584693
eigenvalues EBANDS = -529.31932284
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.77155509 eV
energy without entropy = -116.72570816 energy(sigma->0) = -116.75627278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.1115316E+00 (-0.4279396E-01)
number of electron 49.0000004 magnetization
augmentation part 0.9318912 magnetization
Broyden mixing:
rms(total) = 0.18145E+00 rms(broyden)= 0.18134E+00
rms(prec ) = 0.25420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.2171 1.3158 0.9730 0.9730 0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2712.18171051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.90939986
PAW double counting = 4198.72590877 -4168.23756161
entropy T*S EENTRO = -0.06018165
eigenvalues EBANDS = -530.31080123
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66002348 eV
energy without entropy = -116.59984183 energy(sigma->0) = -116.63996293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.1468918E-01 (-0.1766639E-01)
number of electron 49.0000003 magnetization
augmentation part 0.9473159 magnetization
Broyden mixing:
rms(total) = 0.34565E-01 rms(broyden)= 0.33830E-01
rms(prec ) = 0.63140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
2.2941 2.2941 1.1154 1.1154 0.7818 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2714.84755415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.98620069
PAW double counting = 4177.02003355 -4146.50023863
entropy T*S EENTRO = -0.03448179
eigenvalues EBANDS = -527.76421685
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.64533430 eV
energy without entropy = -116.61085251 energy(sigma->0) = -116.63384037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) :-0.4569248E-02 (-0.2936226E-02)
number of electron 49.0000003 magnetization
augmentation part 0.9464953 magnetization
Broyden mixing:
rms(total) = 0.52424E-01 rms(broyden)= 0.52374E-01
rms(prec ) = 0.79033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
2.5812 2.5812 1.2316 1.2316 0.9179 0.9179 0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2721.60544713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.22299160
PAW double counting = 4156.05074219 -4125.50992627
entropy T*S EENTRO = -0.03108826
eigenvalues EBANDS = -521.27209856
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.64990355 eV
energy without entropy = -116.61881529 energy(sigma->0) = -116.63954079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3470369E-02 (-0.9233485E-03)
number of electron 49.0000003 magnetization
augmentation part 0.9439440 magnetization
Broyden mixing:
rms(total) = 0.47843E-01 rms(broyden)= 0.47841E-01
rms(prec ) = 0.70168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
2.6806 2.6806 1.4574 1.3111 1.3111 0.9408 0.9408 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2724.87348292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.31301177
PAW double counting = 4143.43198518 -4112.88561186
entropy T*S EENTRO = -0.03094998
eigenvalues EBANDS = -518.10324899
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.65337392 eV
energy without entropy = -116.62242393 energy(sigma->0) = -116.64305726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.2986931E-02 (-0.1473982E-02)
number of electron 49.0000003 magnetization
augmentation part 0.9421137 magnetization
Broyden mixing:
rms(total) = 0.12316E-01 rms(broyden)= 0.12279E-01
rms(prec ) = 0.18860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
3.6340 2.4776 1.4643 1.3653 1.3653 1.0059 0.9637 0.9637 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2727.39617320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35024798
PAW double counting = 4133.00757790 -4102.46027244
entropy T*S EENTRO = -0.03692386
eigenvalues EBANDS = -515.61574012
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.65636085 eV
energy without entropy = -116.61943699 energy(sigma->0) = -116.64405290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2428929E-02 (-0.1196560E-03)
number of electron 49.0000003 magnetization
augmentation part 0.9418593 magnetization
Broyden mixing:
rms(total) = 0.50253E-02 rms(broyden)= 0.49996E-02
rms(prec ) = 0.83513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
4.5538 2.3147 2.3147 1.3360 1.3360 1.1525 1.1525 0.9634 0.9634 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2728.33405282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.36339797
PAW double counting = 4130.17285077 -4099.62444102
entropy T*S EENTRO = -0.03899372
eigenvalues EBANDS = -514.69247385
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.65878978 eV
energy without entropy = -116.61979605 energy(sigma->0) = -116.64579187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4434763E-02 (-0.6029157E-04)
number of electron 49.0000003 magnetization
augmentation part 0.9412640 magnetization
Broyden mixing:
rms(total) = 0.60668E-02 rms(broyden)= 0.60589E-02
rms(prec ) = 0.92257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
5.6776 2.8447 2.4420 1.4294 1.4294 1.1957 1.1957 0.9870 0.9870 0.9091
0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2728.96243061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.36483322
PAW double counting = 4134.63838003 -4104.09042904
entropy T*S EENTRO = -0.04025223
eigenvalues EBANDS = -514.06824881
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66322454 eV
energy without entropy = -116.62297231 energy(sigma->0) = -116.64980713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.3050205E-02 (-0.2042368E-04)
number of electron 49.0000003 magnetization
augmentation part 0.9411384 magnetization
Broyden mixing:
rms(total) = 0.56255E-02 rms(broyden)= 0.56252E-02
rms(prec ) = 0.81352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
6.0736 3.0073 2.3530 2.3530 1.3355 1.3355 1.1921 1.1921 0.9427 0.9427
0.9939 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2729.10952118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35726986
PAW double counting = 4136.85862213 -4106.31092121
entropy T*S EENTRO = -0.04019794
eigenvalues EBANDS = -513.91644929
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66627474 eV
energy without entropy = -116.62607680 energy(sigma->0) = -116.65287543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2208862E-02 (-0.4732552E-04)
number of electron 49.0000003 magnetization
augmentation part 0.9416909 magnetization
Broyden mixing:
rms(total) = 0.16055E-02 rms(broyden)= 0.15942E-02
rms(prec ) = 0.20664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
6.8221 3.7660 2.4165 2.4165 1.4310 1.4310 1.2493 1.2493 0.9213 0.9213
1.0407 1.0407 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2729.08692706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35255412
PAW double counting = 4136.76647757 -4106.21743529
entropy T*S EENTRO = -0.03900853
eigenvalues EBANDS = -513.93906732
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66848361 eV
energy without entropy = -116.62947508 energy(sigma->0) = -116.65548076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4927072E-03 (-0.5743068E-05)
number of electron 49.0000003 magnetization
augmentation part 0.9417065 magnetization
Broyden mixing:
rms(total) = 0.14507E-02 rms(broyden)= 0.14497E-02
rms(prec ) = 0.19947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
7.1887 3.9851 2.4861 2.4861 0.0945 1.6814 1.2571 1.2571 1.4132 1.4132
0.9384 0.9384 0.9369 1.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2729.08438376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35211785
PAW double counting = 4136.70473009 -4106.15585478
entropy T*S EENTRO = -0.03889723
eigenvalues EBANDS = -513.94161136
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66897631 eV
energy without entropy = -116.63007908 energy(sigma->0) = -116.65601057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2074163E-03 (-0.3272284E-05)
number of electron 49.0000003 magnetization
augmentation part 0.9415256 magnetization
Broyden mixing:
rms(total) = 0.92447E-03 rms(broyden)= 0.92409E-03
rms(prec ) = 0.12948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9733
7.4927 4.6288 2.5672 2.5672 0.0945 1.7080 1.7080 1.2633 1.2633 1.2245
1.2245 0.9487 0.9487 0.9799 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2729.08570302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35208167
PAW double counting = 4136.37526810 -4105.82677765
entropy T*S EENTRO = -0.03897726
eigenvalues EBANDS = -513.93999845
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66918373 eV
energy without entropy = -116.63020647 energy(sigma->0) = -116.65619131
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----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.6853334E-04 (-0.8316521E-06)
number of electron 49.0000003 magnetization
augmentation part 0.9415107 magnetization
Broyden mixing:
rms(total) = 0.15755E-03 rms(broyden)= 0.15605E-03
rms(prec ) = 0.24133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.8152 4.8553 2.7060 2.7060 1.8399 1.8399 0.0945 1.2696 1.2696 1.2904
1.2904 1.2393 0.9482 0.9482 0.9397 0.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1475.75269136
-Hartree energ DENC = -2729.08828064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35208153
PAW double counting = 4136.35927036 -4105.81065292
entropy T*S EENTRO = -0.03913732
eigenvalues EBANDS = -513.93745616
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66925226 eV
energy without entropy = -116.63011494 energy(sigma->0) = -116.65620649
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----------------------------------------- Iteration 1( 22) ---------------------------------------