vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 23:06:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 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 H 15Jun2001 :
energy of atom 3 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 0.872 0.537 0.062- 3 2.35 19 2.35 14 2.39
2 0.878 0.254 0.412- 13 2.32 4 2.35 20 2.35
3 0.121 0.497 0.167- 8 2.32 1 2.35 17 2.35
4 0.128 0.215 0.308- 2 2.35 18 2.35 7 2.39
5 0.874 0.329 0.076- 10 2.32 7 2.37 23 2.37 14 2.39
6 0.872 0.429 0.461- 8 2.37 24 2.37 9 2.40 13 2.40
7 0.123 0.322 0.205- 5 2.37 21 2.37 4 2.39 8 2.40
8 0.121 0.422 0.331- 3 2.32 22 2.37 6 2.37 7 2.40
9 0.877 0.538 0.559- 27 2.36 11 2.36 6 2.40
10 0.872 0.251 0.915- 5 2.32 28 2.35 12 2.36
11 0.129 0.498 0.661- 16 2.33 25 2.36 9 2.36
12 0.123 0.211 0.812- 26 2.35 10 2.36 15 2.39
13 0.875 0.327 0.581- 2 2.32 31 2.37 15 2.37 6 2.40
14 0.876 0.430 0.955- 32 2.37 16 2.37 1 2.39 5 2.39
15 0.125 0.319 0.709- 13 2.37 29 2.37 16 2.39 12 2.39
16 0.125 0.422 0.826- 11 2.33 30 2.37 14 2.37 15 2.39
17 0.372 0.535 0.063- 19 2.35 3 2.35 30 2.38
18 0.378 0.253 0.414- 29 2.32 20 2.35 4 2.35
19 0.623 0.497 0.167- 24 2.31 17 2.35 1 2.35
20 0.627 0.215 0.308- 18 2.35 2 2.35 23 2.39
21 0.374 0.329 0.077- 26 2.32 23 2.37 7 2.37 30 2.39
22 0.372 0.428 0.459- 24 2.37 8 2.37 29 2.40 25 2.40
23 0.624 0.322 0.204- 21 2.37 5 2.37 20 2.39 24 2.40
24 0.623 0.422 0.331- 19 2.31 22 2.37 6 2.37 23 2.40
25 0.377 0.538 0.555- 11 2.36 27 2.37 22 2.40
26 0.372 0.251 0.916- 21 2.32 12 2.35 28 2.36
27 0.626 0.497 0.660- 32 2.33 9 2.36 25 2.37
28 0.622 0.211 0.812- 10 2.35 26 2.36 31 2.39
29 0.375 0.326 0.581- 18 2.32 15 2.37 31 2.37 22 2.40
30 0.376 0.430 0.953- 16 2.37 32 2.37 17 2.38 21 2.39
31 0.626 0.319 0.710- 13 2.37 29 2.37 32 2.39 28 2.39
32 0.626 0.422 0.826- 27 2.33 30 2.37 14 2.37 31 2.39
33 0.365 0.790 0.524- 34 0.94 35 1.00
34 0.372 0.772 0.443- 33 0.94
35 0.370 0.840 0.505- 33 1.00
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.872379840 0.536607200 0.062369740
0.877565600 0.253587470 0.412407340
0.121383380 0.497147190 0.166528890
0.127603870 0.214916010 0.307844310
0.873601910 0.328636190 0.076482970
0.872182090 0.429074530 0.460885230
0.123338360 0.322379920 0.204580080
0.121235760 0.422239420 0.331344540
0.877188140 0.538347270 0.558811050
0.872316260 0.250813000 0.915264480
0.128718470 0.497545750 0.660647630
0.123091510 0.211190440 0.811959060
0.874995280 0.326544260 0.580758470
0.875698630 0.430417210 0.955104490
0.124678480 0.319027460 0.709386090
0.125360970 0.422014930 0.826170010
0.372268210 0.535140910 0.062669800
0.377535160 0.252809330 0.413906290
0.622919670 0.497291630 0.166610650
0.627135010 0.215077970 0.307735330
0.373551830 0.329340450 0.076684190
0.372232490 0.428020810 0.458928840
0.623594630 0.322470800 0.204427340
0.623079730 0.422355300 0.331243600
0.377248370 0.538110100 0.554926230
0.372467760 0.251100730 0.916263970
0.626480420 0.497257380 0.660280990
0.622015440 0.211015090 0.811992240
0.375141630 0.326433550 0.581306050
0.375761190 0.430037100 0.953114230
0.625585520 0.318854140 0.709573530
0.626387210 0.421972780 0.826141120
0.364581810 0.790333520 0.523893260
0.372400470 0.772175080 0.443352940
0.369923900 0.839943550 0.505022920
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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= -0.134E-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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.87237984 0.53660720 0.06236974
0.87756560 0.25358747 0.41240734
0.12138338 0.49714719 0.16652889
0.12760387 0.21491601 0.30784431
0.87360191 0.32863619 0.07648297
0.87218209 0.42907453 0.46088523
0.12333836 0.32237992 0.20458008
0.12123576 0.42223942 0.33134454
0.87718814 0.53834727 0.55881105
0.87231626 0.25081300 0.91526448
0.12871847 0.49754575 0.66064763
0.12309151 0.21119044 0.81195906
0.87499528 0.32654426 0.58075847
0.87569863 0.43041721 0.95510449
0.12467848 0.31902746 0.70938609
0.12536097 0.42201493 0.82617001
0.37226821 0.53514091 0.06266980
0.37753516 0.25280933 0.41390629
0.62291967 0.49729163 0.16661065
0.62713501 0.21507797 0.30773533
0.37355183 0.32934045 0.07668419
0.37223249 0.42802081 0.45892884
0.62359463 0.32247080 0.20442734
0.62307973 0.42235530 0.33124360
0.37724837 0.53811010 0.55492623
0.37246776 0.25110073 0.91626397
0.62648042 0.49725738 0.66028099
0.62201544 0.21101509 0.81199224
0.37514163 0.32643355 0.58130605
0.37576119 0.43003710 0.95311423
0.62558552 0.31885414 0.70957353
0.62638721 0.42197278 0.82614112
0.36458181 0.79033352 0.52389326
0.37240047 0.77217508 0.44335294
0.36992390 0.83994355 0.50502292
position of ions in cartesian coordinates (Angst):
6.68513395 10.55136103 0.67591709
6.72487295 4.98631578 4.46936557
0.93017298 9.77545491 1.80471688
0.97784122 4.22591500 3.33618883
6.69449880 6.46200627 0.82886583
6.68361857 8.43693539 4.99473307
0.94515419 6.33898860 2.21708752
0.92904175 8.30253594 3.59086693
6.72198044 10.58557620 6.05598064
6.68464673 4.93176110 9.91895914
0.98638251 9.78329184 7.15961013
0.94326255 4.15265874 8.79941144
6.70517633 6.42087244 6.29383054
6.71056617 8.46333664 10.35071569
0.95542366 6.27306885 7.68780150
0.96065365 8.29812177 8.95341920
2.85272852 10.52252923 0.67916892
2.89308968 4.97101514 4.48561008
4.77349572 9.77829505 1.80560293
4.80579830 4.22909963 3.33500778
2.86256503 6.47585420 0.83104650
2.85245479 8.41621599 4.97353116
4.77866801 6.34077559 2.21543223
4.77472228 8.30481450 3.58977302
2.89089198 10.58091271 6.01387984
2.85425769 4.93741876 9.92979087
4.80078211 9.77762159 7.15563676
4.76656652 4.14921082 8.79977102
2.87474782 6.41869554 6.29976480
2.87949558 8.45586250 10.32914672
4.79392440 6.26966084 7.68983283
4.80006783 8.29729297 8.95310611
2.79382687 15.54040704 5.67756747
2.85374204 15.18335582 4.80473108
2.83476384 16.51589402 5.47306469
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186685. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3180. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1361
Maximum index for augmentation-charges 1017 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6065815E+03 (-0.3888351E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -9886.29082159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.90832545
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00354304
eigenvalues EBANDS = -150.13661607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.58147859 eV
energy without entropy = 606.57793555 energy(sigma->0) = 606.58029757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7090836E+03 (-0.6882932E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -9886.29082159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.90832545
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02555212
eigenvalues EBANDS = -859.24222508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.50212135 eV
energy without entropy = -102.52767347 energy(sigma->0) = -102.51063872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.7248358E+02 (-0.7128223E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -9886.29082159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.90832545
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.07523106
eigenvalues EBANDS = -931.77548194
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.98569927 eV
energy without entropy = -175.06093033 energy(sigma->0) = -175.01077629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2869617E+01 (-0.2856036E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -9886.29082159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.90832545
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.08262346
eigenvalues EBANDS = -934.65249141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.85531633 eV
energy without entropy = -177.93793979 energy(sigma->0) = -177.88285749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1150865E+00 (-0.1150317E+00)
number of electron 135.9999940 magnetization 0.0911517
augmentation part -6.9732781 magnetization 0.0895303
Broyden mixing:
rms(total) = 0.19764E+01 rms(broyden)= 0.19756E+01
rms(prec ) = 0.21017E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -9886.29082159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.90832545
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.08288690
eigenvalues EBANDS = -934.76784135
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.97040284 eV
energy without entropy = -178.05328974 energy(sigma->0) = -177.99803180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5258698E+01 (-0.1280819E+01)
number of electron 135.9999946 magnetization 0.0695361
augmentation part -7.0127746 magnetization 0.0686664
Broyden mixing:
rms(total) = 0.11059E+01 rms(broyden)= 0.11057E+01
rms(prec ) = 0.11558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
1.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -9963.98721271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.31365206
PAW double counting = 5986.15508803 -5426.72499249
entropy T*S EENTRO = 0.02980267
eigenvalues EBANDS = -854.61583450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.71170502 eV
energy without entropy = -172.74150769 energy(sigma->0) = -172.72163924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1152623E+01 (-0.2881186E+00)
number of electron 135.9999946 magnetization 0.0506069
augmentation part -6.9454399 magnetization 0.0509215
Broyden mixing:
rms(total) = 0.39165E+00 rms(broyden)= 0.39164E+00
rms(prec ) = 0.40848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
1.0264 2.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10016.32305701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.51671485
PAW double counting = 9752.14859270 -9193.75831078
entropy T*S EENTRO = 0.03994928
eigenvalues EBANDS = -803.89463707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.55908168 eV
energy without entropy = -171.59903096 energy(sigma->0) = -171.57239811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9535507E-01 (-0.3669430E-01)
number of electron 135.9999946 magnetization 0.0406961
augmentation part -6.9339830 magnetization 0.0400503
Broyden mixing:
rms(total) = 0.88165E-01 rms(broyden)= 0.88165E-01
rms(prec ) = 0.99273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.3732 0.9820 1.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10039.42644771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.61853598
PAW double counting = 11949.38125593 -11391.28649194
entropy T*S EENTRO = 0.04371728
eigenvalues EBANDS = -782.30232025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.46372661 eV
energy without entropy = -171.50744390 energy(sigma->0) = -171.47829904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6148406E-02 (-0.5887803E-02)
number of electron 135.9999947 magnetization 0.0341723
augmentation part -6.9380992 magnetization 0.0332948
Broyden mixing:
rms(total) = 0.46962E-01 rms(broyden)= 0.46960E-01
rms(prec ) = 0.56229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.3593 1.5184 1.0072 0.7113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10045.18888649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.38125207
PAW double counting = 12104.25054564 -11546.08059189
entropy T*S EENTRO = 0.04282620
eigenvalues EBANDS = -776.85761244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.46987502 eV
energy without entropy = -171.51270121 energy(sigma->0) = -171.48415042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4954312E-02 (-0.6940198E-03)
number of electron 135.9999947 magnetization 0.0262613
augmentation part -6.9388893 magnetization 0.0256353
Broyden mixing:
rms(total) = 0.33102E-01 rms(broyden)= 0.33102E-01
rms(prec ) = 0.40702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.2181 1.5106 1.5106 1.1027 0.6782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10048.37540849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.30002102
PAW double counting = 12080.26354755 -11522.05073119
entropy T*S EENTRO = 0.04277407
eigenvalues EBANDS = -773.80008629
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.47482933 eV
energy without entropy = -171.51760340 energy(sigma->0) = -171.48908735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4382488E-02 (-0.2645145E-03)
number of electron 135.9999947 magnetization 0.0171719
augmentation part -6.9386702 magnetization 0.0166852
Broyden mixing:
rms(total) = 0.15340E-01 rms(broyden)= 0.15340E-01
rms(prec ) = 0.22995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
2.5279 2.5279 1.4232 1.0711 0.9025 0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10051.97466952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.22746306
PAW double counting = 12004.48895074 -11446.24055773
entropy T*S EENTRO = 0.04284177
eigenvalues EBANDS = -770.31341007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.47921182 eV
energy without entropy = -171.52205359 energy(sigma->0) = -171.49349241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3341398E-02 (-0.2817741E-03)
number of electron 135.9999947 magnetization 0.0135232
augmentation part -6.9378024 magnetization 0.0131776
Broyden mixing:
rms(total) = 0.72344E-02 rms(broyden)= 0.72341E-02
rms(prec ) = 0.12664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
2.5793 2.5793 1.2547 1.2547 1.0114 0.7778 0.6379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10056.36546338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.11752880
PAW double counting = 11976.30137095 -11418.02950380
entropy T*S EENTRO = 0.04292459
eigenvalues EBANDS = -766.05944882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.48255322 eV
energy without entropy = -171.52547780 energy(sigma->0) = -171.49686141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1780387E-02 (-0.5991176E-04)
number of electron 135.9999947 magnetization 0.0067265
augmentation part -6.9372812 magnetization 0.0064827
Broyden mixing:
rms(total) = 0.54937E-02 rms(broyden)= 0.54933E-02
rms(prec ) = 0.97036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.6594 2.5413 1.7257 1.7257 1.0114 1.0114 0.7134 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10057.97681454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.08384395
PAW double counting = 11985.68195372 -11427.40968448
entropy T*S EENTRO = 0.04302218
eigenvalues EBANDS = -764.48406259
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.48433360 eV
energy without entropy = -171.52735578 energy(sigma->0) = -171.49867433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3264125E-02 (-0.1057537E-03)
number of electron 135.9999947 magnetization 0.0025362
augmentation part -6.9364706 magnetization 0.0024200
Broyden mixing:
rms(total) = 0.25876E-02 rms(broyden)= 0.25873E-02
rms(prec ) = 0.50722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
3.9554 2.4416 2.4416 1.4492 1.0862 0.9757 0.9757 0.6976 0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10060.50811515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.05176935
PAW double counting = 11979.71630386 -11421.44084884
entropy T*S EENTRO = 0.04323910
eigenvalues EBANDS = -761.99150338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.48759773 eV
energy without entropy = -171.53083683 energy(sigma->0) = -171.50201076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1674180E-02 (-0.4605641E-04)
number of electron 135.9999947 magnetization 0.0012237
augmentation part -6.9363643 magnetization 0.0011642
Broyden mixing:
rms(total) = 0.22895E-02 rms(broyden)= 0.22892E-02
rms(prec ) = 0.34297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
4.3379 2.4365 2.3289 1.4485 1.4485 1.0557 1.0557 0.7676 0.6864 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10061.99483361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.03895041
PAW double counting = 11970.66632920 -11412.38810695
entropy T*S EENTRO = 0.04335953
eigenvalues EBANDS = -760.52216572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.48927191 eV
energy without entropy = -171.53263144 energy(sigma->0) = -171.50372509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.7910516E-03 (-0.9498373E-05)
number of electron 135.9999947 magnetization -0.0001373
augmentation part -6.9364834 magnetization -0.0001644
Broyden mixing:
rms(total) = 0.12564E-02 rms(broyden)= 0.12564E-02
rms(prec ) = 0.21877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
4.8129 2.5871 2.5871 2.3314 1.5616 1.1388 0.9498 0.9498 0.7607 0.6708
0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10062.33599084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04167362
PAW double counting = 11971.77782169 -11413.49856737
entropy T*S EENTRO = 0.04337009
eigenvalues EBANDS = -760.18011895
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.49006296 eV
energy without entropy = -171.53343305 energy(sigma->0) = -171.50451966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.7602919E-03 (-0.1529738E-04)
number of electron 135.9999947 magnetization -0.0004066
augmentation part -6.9365998 magnetization -0.0003934
Broyden mixing:
rms(total) = 0.11905E-02 rms(broyden)= 0.11904E-02
rms(prec ) = 0.14787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
5.8361 3.1402 2.4929 2.1281 1.3780 1.3780 1.1489 1.0131 0.8248 0.7373
0.6234 0.6609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10062.62981984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04812013
PAW double counting = 11976.11231782 -11417.83313074
entropy T*S EENTRO = 0.04336366
eigenvalues EBANDS = -759.88053006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.49082325 eV
energy without entropy = -171.53418691 energy(sigma->0) = -171.50527780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1643328E-03 (-0.1661881E-05)
number of electron 135.9999947 magnetization -0.0004935
augmentation part -6.9365927 magnetization -0.0004705
Broyden mixing:
rms(total) = 0.60131E-03 rms(broyden)= 0.60128E-03
rms(prec ) = 0.86395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
6.2375 3.1675 2.3721 1.9763 1.9763 1.6531 1.1826 0.9984 0.8705 0.8705
0.7162 0.6232 0.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10062.73822706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04872497
PAW double counting = 11976.59659940 -11418.31807161
entropy T*S EENTRO = 0.04335720
eigenvalues EBANDS = -759.77101659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.49098758 eV
energy without entropy = -171.53434479 energy(sigma->0) = -171.50543999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2335767E-03 (-0.1932401E-05)
number of electron 135.9999947 magnetization -0.0004234
augmentation part -6.9365752 magnetization -0.0004049
Broyden mixing:
rms(total) = 0.35235E-03 rms(broyden)= 0.35232E-03
rms(prec ) = 0.48871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
7.0553 3.7443 2.5739 2.5739 1.9670 1.4356 1.4356 1.1138 0.9431 0.9431
0.7535 0.6965 0.6232 0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10062.84400244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04871997
PAW double counting = 11975.39557316 -11417.11718646
entropy T*S EENTRO = 0.04334461
eigenvalues EBANDS = -759.66532611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.49122116 eV
energy without entropy = -171.53456577 energy(sigma->0) = -171.50566936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1154684E-03 (-0.9665568E-06)
number of electron 135.9999947 magnetization -0.0003057
augmentation part -6.9365906 magnetization -0.0002908
Broyden mixing:
rms(total) = 0.18499E-03 rms(broyden)= 0.18497E-03
rms(prec ) = 0.26275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8941
7.3733 4.1809 2.6031 2.4832 1.6884 1.6884 1.7231 1.1635 0.9899 0.9129
0.9129 0.7453 0.6839 0.6236 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10062.86471069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04895375
PAW double counting = 11975.08749222 -11416.80909755
entropy T*S EENTRO = 0.04334936
eigenvalues EBANDS = -759.64451226
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.49133663 eV
energy without entropy = -171.53468599 energy(sigma->0) = -171.50578642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4715574E-04 (-0.4210593E-06)
number of electron 135.9999947 magnetization -0.0001778
augmentation part -6.9365985 magnetization -0.0001672
Broyden mixing:
rms(total) = 0.12062E-03 rms(broyden)= 0.12061E-03
rms(prec ) = 0.16893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9523
7.7906 4.6725 2.5499 2.5499 2.4036 1.6858 1.6858 1.4327 1.0628 0.9546
0.9546 0.8279 0.7375 0.6735 0.6236 0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10062.86200868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04896581
PAW double counting = 11975.08113217 -11416.80278183
entropy T*S EENTRO = 0.04335892
eigenvalues EBANDS = -759.64721460
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.49138379 eV
energy without entropy = -171.53474271 energy(sigma->0) = -171.50583676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2894113E-04 (-0.4134146E-06)
number of electron 135.9999947 magnetization -0.0001340
augmentation part -6.9365950 magnetization -0.0001267
Broyden mixing:
rms(total) = 0.57000E-04 rms(broyden)= 0.56983E-04
rms(prec ) = 0.82524E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
8.1211 5.0581 3.0440 2.4962 2.3474 1.6935 1.6031 1.6031 1.0541 1.0541
0.9262 0.9262 0.7665 0.7191 0.6629 0.6247 0.6247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6574.65730835
-Hartree energ DENC = -10062.86936580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04880342
PAW double counting = 11974.94291280 -11416.66453439
entropy T*S EENTRO = 0.04336050
eigenvalues EBANDS = -759.64007846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.49141273 eV
energy without entropy = -171.53477322 energy(sigma->0) = -171.50586623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------