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 2024.09.03 18:17:16
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 0.869 0.906 0.754- 8 2.32
2 0.941 0.201 0.081- 19 2.10
3 0.442 0.790 0.460- 21 0.68 6 2.31
4 0.724 0.041 0.635-
5 0.615 0.409 0.563- 30 2.16 25 2.54 16 2.60
6 0.523 0.732 0.285- 15 1.88 33 2.16 3 2.31 21 2.64
7 0.883 0.603 0.304-
8 0.029 0.806 0.749- 1 2.32 11 2.53
9 0.137 0.005 0.959-
10 0.417 0.538 0.489- 22 1.84 16 2.12
11 0.141 0.744 0.938- 8 2.53
12 0.587 0.159 0.899- 19 2.56
13 0.250 0.029 0.725- 17 1.57
14 0.347 0.251 0.481-
15 0.379 0.783 0.179- 33 1.66 31 1.87 6 1.88
16 0.497 0.518 0.673- 10 2.12 5 2.60
17 0.155 0.981 0.630- 13 1.57 27 2.34
18 0.787 0.893 0.046- 35 1.39 24 1.92 31 2.64
19 0.750 0.260 0.992- 2 2.10 12 2.56
20 0.481 0.384 0.144- 32 2.43 28 2.50
21 0.490 0.781 0.510- 3 0.68 6 2.64
22 0.212 0.496 0.536- 10 1.84
23 0.970 0.394 0.402-
24 0.662 0.978 0.043- 18 1.92
25 0.821 0.510 0.544- 30 1.71 5 2.54
26 0.447 0.846 0.879- 31 1.95
27 0.143 0.033 0.436- 17 2.34
28 0.186 0.431 0.096- 20 2.50
29 0.790 0.156 0.344-
30 0.837 0.452 0.660- 25 1.71 5 2.16
31 0.510 0.814 0.044- 15 1.87 26 1.95 33 2.15 18 2.64
32 0.516 0.506 0.126- 20 2.43
33 0.428 0.714 0.100- 15 1.66 31 2.15 6 2.16
34 0.155 0.366 0.712-
35 0.836 0.888 0.169- 18 1.39
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.868700740 0.905705950 0.753940450
0.941060430 0.201410350 0.081358580
0.442463670 0.790207860 0.460384330
0.724181470 0.040645940 0.634849140
0.615400530 0.409416330 0.563332840
0.523083940 0.732113330 0.284620630
0.882708820 0.602643540 0.304086760
0.029467480 0.805956300 0.748619110
0.136946530 0.005067380 0.959137140
0.416501570 0.537705710 0.488523790
0.140627950 0.744119720 0.937881470
0.587370930 0.158761230 0.898761700
0.250106820 0.029360630 0.724533690
0.347013100 0.250519030 0.481378520
0.378737760 0.783044580 0.179044730
0.496522200 0.517899650 0.672532930
0.154931250 0.981253950 0.629959870
0.787012120 0.893095000 0.046194380
0.750126570 0.260107190 0.991751560
0.481000840 0.383624620 0.144253850
0.490318810 0.781270910 0.510290640
0.212016830 0.495824010 0.536068380
0.970448060 0.393834320 0.402134990
0.662478500 0.977685270 0.043487050
0.820733580 0.510206540 0.544438370
0.447382720 0.845631220 0.879045940
0.143222890 0.032875710 0.435637220
0.186084050 0.430671010 0.095693550
0.789889410 0.156265360 0.344090400
0.837000260 0.451795350 0.660332590
0.509668340 0.813692590 0.044003740
0.515555180 0.506046000 0.125549560
0.427731460 0.713585700 0.099645840
0.154576540 0.366295050 0.712412080
0.836198540 0.887737410 0.169033870
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)
0.86870074 0.90570595 0.75394045
0.94106043 0.20141035 0.08135858
0.44246367 0.79020786 0.46038433
0.72418147 0.04064594 0.63484914
0.61540053 0.40941633 0.56333284
0.52308394 0.73211333 0.28462063
0.88270882 0.60264354 0.30408676
0.02946748 0.80595630 0.74861911
0.13694653 0.00506738 0.95913714
0.41650157 0.53770571 0.48852379
0.14062795 0.74411972 0.93788147
0.58737093 0.15876123 0.89876170
0.25010682 0.02936063 0.72453369
0.34701310 0.25051903 0.48137852
0.37873776 0.78304458 0.17904473
0.49652220 0.51789965 0.67253293
0.15493125 0.98125395 0.62995987
0.78701212 0.89309500 0.04619438
0.75012657 0.26010719 0.99175156
0.48100084 0.38362462 0.14425385
0.49031881 0.78127091 0.51029064
0.21201683 0.49582401 0.53606838
0.97044806 0.39383432 0.40213499
0.66247850 0.97768527 0.04348705
0.82073358 0.51020654 0.54443837
0.44738272 0.84563122 0.87904594
0.14322289 0.03287571 0.43563722
0.18608405 0.43067101 0.09569355
0.78988941 0.15626536 0.34409040
0.83700026 0.45179535 0.66033259
0.50966834 0.81369259 0.04400374
0.51555518 0.50604600 0.12554956
0.42773146 0.71358570 0.09964584
0.15457654 0.36629505 0.71241208
0.83619854 0.88773741 0.16903387
position of ions in cartesian coordinates (Angst):
6.65694064 17.80898667 8.17064868
7.21144018 3.96035185 0.88170408
3.39064335 15.53793617 4.98930468
5.54947502 0.79922518 6.88002519
4.71587580 8.05039424 6.10498445
4.00844454 14.39561762 3.08450777
6.76428596 11.84984019 3.29546728
0.22581225 15.84759932 8.11297994
1.04943495 0.09964040 10.39441856
3.19169318 10.57296115 5.29425933
1.07764604 14.63170047 10.16406534
4.50108217 3.12173794 9.74011422
1.91659357 0.57732100 7.85195998
2.65919609 4.92598074 5.21682418
2.90230533 15.39708388 1.94035429
3.80489927 10.18351261 7.28841422
1.18725366 19.29449454 6.82703890
6.03095258 17.56101629 0.50062051
5.74829492 5.11451369 10.74786951
3.68595754 7.54324927 1.56331648
3.75736207 15.36220803 5.53015234
1.62470617 9.74943709 5.80951241
7.43664053 7.74400362 4.35804144
5.07663899 19.22432323 0.47128047
6.28936350 10.03224222 5.90022017
3.42833852 16.62773124 9.52644940
1.09753133 0.64643837 4.72111382
1.42598068 8.46832714 1.03705588
6.05300154 3.07266140 3.72899713
6.41401669 8.88369715 7.15619596
3.90563946 15.99971877 0.47687997
3.95075090 9.95043310 1.36061322
3.27774895 14.03130698 1.07988788
1.18453548 7.20249620 7.72059494
6.40787303 17.45566947 1.83186400
--------------------------------------------------------------------------------------------------------
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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. 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 1360
Maximum index for augmentation-charges 1048 (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 : 1408
total energy-change (2. order) : 0.6666339E+03 (-0.3800704E+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 = -1460.43229742
-Hartree energ DENC = -1742.13101274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.76708788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00044528
eigenvalues EBANDS = -178.29256147
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.63387607 eV
energy without entropy = 666.63343079 energy(sigma->0) = 666.63372764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5613810E+03 (-0.5395621E+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 = -1460.43229742
-Hartree energ DENC = -1742.13101274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.76708788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01821370
eigenvalues EBANDS = -739.65495032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.25282824 eV
energy without entropy = 105.27104194 energy(sigma->0) = 105.25889947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.8147070E+02 (-0.7940543E+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 = -1460.43229742
-Hartree energ DENC = -1742.13101274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.76708788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01386363
eigenvalues EBANDS = -821.15772678
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.78212911 eV
energy without entropy = 23.76826548 energy(sigma->0) = 23.77750790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.7199867E+01 (-0.6926872E+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 = -1460.43229742
-Hartree energ DENC = -1742.13101274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.76708788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01046417
eigenvalues EBANDS = -828.35419414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.58226229 eV
energy without entropy = 16.57179812 energy(sigma->0) = 16.57877423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.6196638E+00 (-0.6063710E+00)
number of electron 136.0000006 magnetization 0.0927689
augmentation part -8.0874402 magnetization 0.0824671
Broyden mixing:
rms(total) = 0.44555E+02 rms(broyden)= 0.44555E+02
rms(prec ) = 0.44618E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1742.13101274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.76708788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01544765
eigenvalues EBANDS = -828.97884143
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.96259848 eV
energy without entropy = 15.94715083 energy(sigma->0) = 15.95744926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.9525193E+01 (-0.3812801E+02)
number of electron 136.0000009 magnetization 0.0740917
augmentation part -7.6890882 magnetization 0.0825490
Broyden mixing:
rms(total) = 0.10647E+02 rms(broyden)= 0.10647E+02
rms(prec ) = 0.11297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1900.92796822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.18560390
PAW double counting = 159227.51758411 -158669.46064608
entropy T*S EENTRO = -0.01106286
eigenvalues EBANDS = -664.10000164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.48779167 eV
energy without entropy = 25.49885453 energy(sigma->0) = 25.49147929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1024834E+03 (-0.1397048E+03)
number of electron 135.9999998 magnetization 0.0790197
augmentation part -7.1502874 magnetization -0.0878490
Broyden mixing:
rms(total) = 0.91599E+01 rms(broyden)= 0.91597E+01
rms(prec ) = 0.11405E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
1.5171 0.4870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1749.61380965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.84753379
PAW double counting = 253069.84584683 -252511.67120970
entropy T*S EENTRO = -0.00906315
eigenvalues EBANDS = -917.35535643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.99563562 eV
energy without entropy = -76.98657247 energy(sigma->0) = -76.99261457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1186351E+03 (-0.3820309E+02)
number of electron 136.0000008 magnetization 0.0663559
augmentation part -7.4997673 magnetization 0.1069426
Broyden mixing:
rms(total) = 0.76349E+01 rms(broyden)= 0.76347E+01
rms(prec ) = 0.79014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
1.7834 0.4764 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1820.07632189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.36911931
PAW double counting = 310646.78956018 -310088.81098822
entropy T*S EENTRO = 0.01561574
eigenvalues EBANDS = -728.56475445
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 41.63948233 eV
energy without entropy = 41.62386659 energy(sigma->0) = 41.63427708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1754123E+01 (-0.1234771E+02)
number of electron 136.0000005 magnetization 0.0641442
augmentation part -7.8220200 magnetization 0.0352567
Broyden mixing:
rms(total) = 0.46280E+01 rms(broyden)= 0.46280E+01
rms(prec ) = 0.47980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
1.8557 0.5118 0.5118 0.4692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1849.08055970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.15585863
PAW double counting = 367249.71616900 -366692.48653307
entropy T*S EENTRO = 0.06085742
eigenvalues EBANDS = -698.31595993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.39360536 eV
energy without entropy = 43.33274795 energy(sigma->0) = 43.37331956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1563040E+01 (-0.3324384E+01)
number of electron 136.0000003 magnetization 0.0628521
augmentation part -7.9805331 magnetization 0.0298264
Broyden mixing:
rms(total) = 0.47754E+01 rms(broyden)= 0.47754E+01
rms(prec ) = 0.48894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
1.9359 0.5675 0.5675 0.3991 0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1859.76468898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.69698858
PAW double counting = 389096.74332403 -388539.86604128
entropy T*S EENTRO = 0.01346106
eigenvalues EBANDS = -686.12791101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.95664550 eV
energy without entropy = 44.94318444 energy(sigma->0) = 44.95215848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1514423E+01 (-0.1100743E+01)
number of electron 136.0000004 magnetization 0.0628679
augmentation part -7.9639512 magnetization 0.0035685
Broyden mixing:
rms(total) = 0.48705E+01 rms(broyden)= 0.48705E+01
rms(prec ) = 0.49118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
2.0857 0.7495 0.7495 0.4583 0.4583 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1861.78480007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.52246780
PAW double counting = 411748.88897011 -411192.22554077
entropy T*S EENTRO = -0.01647878
eigenvalues EBANDS = -682.52410456
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.47106841 eV
energy without entropy = 46.48754719 energy(sigma->0) = 46.47656133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3875995E+00 (-0.2156343E+00)
number of electron 136.0000004 magnetization 0.0669520
augmentation part -7.9379406 magnetization -0.0019280
Broyden mixing:
rms(total) = 0.31951E+01 rms(broyden)= 0.31951E+01
rms(prec ) = 0.32312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9202
2.2463 1.1611 1.1611 0.5563 0.5563 0.4945 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1865.49189289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.33078018
PAW double counting = 449685.47792140 -449129.04306047
entropy T*S EENTRO = -0.07679446
eigenvalues EBANDS = -678.33221576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.85866791 eV
energy without entropy = 46.93546237 energy(sigma->0) = 46.88426606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.2566590E+00 (-0.1123335E+00)
number of electron 136.0000004 magnetization 0.0720067
augmentation part -7.9295361 magnetization -0.0012898
Broyden mixing:
rms(total) = 0.12936E+01 rms(broyden)= 0.12936E+01
rms(prec ) = 0.13756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.7818 1.8188 0.7292 0.7292 0.7887 0.5001 0.5001 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1873.00230903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.92481129
PAW double counting = 498659.18779881 -498103.12655786
entropy T*S EENTRO = -0.05909720
eigenvalues EBANDS = -670.61518681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.11532689 eV
energy without entropy = 47.17442409 energy(sigma->0) = 47.13502596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.3162624E-01 (-0.4349609E+00)
number of electron 136.0000004 magnetization 0.0718349
augmentation part -7.9176452 magnetization -0.0018422
Broyden mixing:
rms(total) = 0.82005E+00 rms(broyden)= 0.82003E+00
rms(prec ) = 0.95376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9272
2.6489 1.9028 0.7661 0.7661 0.7179 0.5216 0.5216 0.2602 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.63725445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.46974646
PAW double counting = 540621.00279152 -540065.34350688
entropy T*S EENTRO = 0.01912889
eigenvalues EBANDS = -658.07994977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.14695313 eV
energy without entropy = 47.12782424 energy(sigma->0) = 47.14057684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2835414E+00 (-0.1239799E+00)
number of electron 136.0000004 magnetization 0.0706304
augmentation part -7.9397001 magnetization 0.0200733
Broyden mixing:
rms(total) = 0.86622E+00 rms(broyden)= 0.86622E+00
rms(prec ) = 0.88530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
2.4018 2.0151 0.7756 0.7756 0.6125 0.5478 0.5478 0.2616 0.2918 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.35728695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.46948941
PAW double counting = 532506.27322442 -531950.59290686
entropy T*S EENTRO = -0.02156545
eigenvalues EBANDS = -658.05697146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.43049456 eV
energy without entropy = 47.45206002 energy(sigma->0) = 47.43768305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3271009E-01 (-0.1297321E-01)
number of electron 136.0000003 magnetization 0.0669742
augmentation part -7.9456175 magnetization 0.0313982
Broyden mixing:
rms(total) = 0.67894E+00 rms(broyden)= 0.67894E+00
rms(prec ) = 0.69450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
2.2561 2.0971 0.7487 0.7487 0.5562 0.5562 0.6284 0.5295 0.5295 0.2628
0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.62589001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.50369257
PAW double counting = 526362.55552402 -525806.84787628
entropy T*S EENTRO = -0.02010131
eigenvalues EBANDS = -658.75024946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46320466 eV
energy without entropy = 47.48330597 energy(sigma->0) = 47.46990509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1052698E-02 (-0.4094925E-02)
number of electron 136.0000004 magnetization 0.0537138
augmentation part -7.9404039 magnetization 0.0531884
Broyden mixing:
rms(total) = 0.42440E+00 rms(broyden)= 0.42440E+00
rms(prec ) = 0.44898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
2.3726 1.8433 0.8760 0.8760 0.7303 0.7303 0.7339 0.5245 0.5245 0.2890
0.2674 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.05660562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.53407176
PAW double counting = 521087.80430076 -520532.08242234
entropy T*S EENTRO = -0.02317096
eigenvalues EBANDS = -659.30136840
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46215196 eV
energy without entropy = 47.48532291 energy(sigma->0) = 47.46987561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1426004E-01 (-0.9241780E-02)
number of electron 136.0000004 magnetization 0.0222201
augmentation part -7.9402677 magnetization 0.1384438
Broyden mixing:
rms(total) = 0.24475E+00 rms(broyden)= 0.24475E+00
rms(prec ) = 0.26061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
2.3895 1.9122 1.0783 1.0783 0.7606 0.7606 0.6682 0.5375 0.5375 0.4280
0.4280 0.2630 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1883.90936261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.51169568
PAW double counting = 515363.58009959 -514807.86145674
entropy T*S EENTRO = -0.02535354
eigenvalues EBANDS = -659.45130931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.47641200 eV
energy without entropy = 47.50176553 energy(sigma->0) = 47.48486317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3901706E-01 (-0.2057612E-01)
number of electron 136.0000004 magnetization 0.0331134
augmentation part -7.9439152 magnetization 0.3093043
Broyden mixing:
rms(total) = 0.13003E+00 rms(broyden)= 0.13002E+00
rms(prec ) = 0.16383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
2.3336 1.9227 0.8744 1.1734 1.1734 0.7696 0.7696 0.5827 0.5827 0.5759
0.4690 0.4690 0.2632 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.32532349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.45099827
PAW double counting = 513274.46077812 -512718.75429531
entropy T*S EENTRO = -0.01479874
eigenvalues EBANDS = -659.13345766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.43739494 eV
energy without entropy = 47.45219367 energy(sigma->0) = 47.44232785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1158036E-01 (-0.1832224E-02)
number of electron 136.0000004 magnetization 0.0573672
augmentation part -7.9453759 magnetization 0.3101138
Broyden mixing:
rms(total) = 0.12366E+00 rms(broyden)= 0.12366E+00
rms(prec ) = 0.16186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
2.3760 1.8800 1.1412 1.2115 1.2115 0.7711 0.7711 0.5931 0.5931 0.5720
0.4625 0.4625 0.2632 0.2336 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.37913560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.46065555
PAW double counting = 513072.31856652 -512516.61213545
entropy T*S EENTRO = -0.01712421
eigenvalues EBANDS = -659.05603070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.44897530 eV
energy without entropy = 47.46609951 energy(sigma->0) = 47.45468337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3280623E-01 (-0.1115302E-01)
number of electron 136.0000004 magnetization 0.0650690
augmentation part -7.9449872 magnetization 0.2134211
Broyden mixing:
rms(total) = 0.12011E+00 rms(broyden)= 0.12011E+00
rms(prec ) = 0.14479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
2.5347 1.5139 1.4740 1.4740 1.5863 0.7738 0.7738 0.7810 0.5337 0.5337
0.5337 0.5337 0.4674 0.4299 0.2633 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.21593495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.47768758
PAW double counting = 511873.51007005 -511317.80655945
entropy T*S EENTRO = -0.02643192
eigenvalues EBANDS = -659.15716490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.48178153 eV
energy without entropy = 47.50821345 energy(sigma->0) = 47.49059217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3805024E-02 (-0.1256923E-01)
number of electron 136.0000004 magnetization 0.0408367
augmentation part -7.9453219 magnetization 0.1501482
Broyden mixing:
rms(total) = 0.10708E+00 rms(broyden)= 0.10707E+00
rms(prec ) = 0.12827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
2.3712 1.4093 1.7003 1.7003 1.6968 0.8073 0.8073 0.7385 0.7385 0.8003
0.5353 0.5353 0.4759 0.4759 0.3659 0.2633 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.16554816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.46196541
PAW double counting = 512377.59752516 -511821.90022735
entropy T*S EENTRO = -0.02608182
eigenvalues EBANDS = -659.22121620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.47797650 eV
energy without entropy = 47.50405832 energy(sigma->0) = 47.48667044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1035012E-01 (-0.5751680E-02)
number of electron 136.0000004 magnetization 0.0460930
augmentation part -7.9458888 magnetization 0.2386138
Broyden mixing:
rms(total) = 0.16081E+00 rms(broyden)= 0.16081E+00
rms(prec ) = 0.16709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
2.3856 1.3677 1.6698 1.6698 1.5852 0.8336 0.7891 0.7891 0.7290 0.7290
0.5332 0.5332 0.4896 0.4896 0.3780 0.2633 0.2340 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.02886846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.44532652
PAW double counting = 510653.82778174 -510098.12033085
entropy T*S EENTRO = -0.02590268
eigenvalues EBANDS = -659.39521712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46762639 eV
energy without entropy = 47.49352906 energy(sigma->0) = 47.47626061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3607504E-02 (-0.3958321E-03)
number of electron 136.0000004 magnetization 0.0556312
augmentation part -7.9454062 magnetization 0.2299738
Broyden mixing:
rms(total) = 0.17685E+00 rms(broyden)= 0.17685E+00
rms(prec ) = 0.18173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
2.4516 1.3752 1.3752 1.7102 1.7102 1.4866 0.8993 0.8152 0.8152 0.7233
0.7233 0.5333 0.5333 0.4662 0.4662 0.2340 0.2633 0.3839 0.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1883.97058927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.45233521
PAW double counting = 510334.81363762 -509779.10473762
entropy T*S EENTRO = -0.02730614
eigenvalues EBANDS = -659.44292577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.47123389 eV
energy without entropy = 47.49854003 energy(sigma->0) = 47.48033594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3616502E-02 (-0.4091477E-03)
number of electron 136.0000004 magnetization 0.1130879
augmentation part -7.9454676 magnetization 0.2538095
Broyden mixing:
rms(total) = 0.15794E+00 rms(broyden)= 0.15794E+00
rms(prec ) = 0.16536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
2.5741 2.3956 1.5522 1.8946 1.8946 1.8537 0.9602 0.9602 0.7407 0.7407
0.8124 0.5398 0.5398 0.5252 0.5252 0.4807 0.4807 0.3828 0.2633 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.06758231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.45289621
PAW double counting = 510930.94519892 -510375.23966005
entropy T*S EENTRO = -0.02715774
eigenvalues EBANDS = -659.33854249
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.47485039 eV
energy without entropy = 47.50200814 energy(sigma->0) = 47.48390297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1204986E-01 (-0.1026876E-01)
number of electron 136.0000003 magnetization 0.1555930
augmentation part -7.9469580 magnetization 0.0655916
Broyden mixing:
rms(total) = 0.14907E+00 rms(broyden)= 0.14907E+00
rms(prec ) = 0.15711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0462
2.8743 2.6456 2.0120 2.0120 1.5135 1.7695 1.0494 1.0494 0.8585 0.7606
0.7606 0.6313 0.6313 0.5261 0.5261 0.4913 0.4913 0.4800 0.3893 0.2633
0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.43498880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.44475797
PAW double counting = 510818.60337743 -510262.90108757
entropy T*S EENTRO = -0.02845597
eigenvalues EBANDS = -658.96267713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.48690025 eV
energy without entropy = 47.51535622 energy(sigma->0) = 47.49638558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2158702E-02 (-0.5868467E-02)
number of electron 136.0000003 magnetization 0.1577742
augmentation part -7.9484244 magnetization -0.1169440
Broyden mixing:
rms(total) = 0.11933E+00 rms(broyden)= 0.11932E+00
rms(prec ) = 0.12858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
2.7042 2.5736 1.5053 2.0108 2.0108 1.3712 1.1456 1.1456 0.9603 0.7679
0.7679 0.7216 0.7216 0.2340 0.2633 0.5261 0.5261 0.5186 0.5186 0.5274
0.4619 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.61457515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.42900719
PAW double counting = 511769.04163886 -511213.34611990
entropy T*S EENTRO = -0.02783260
eigenvalues EBANDS = -658.79485275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.48474155 eV
energy without entropy = 47.51257416 energy(sigma->0) = 47.49401909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7396325E-04 (-0.2600141E-02)
number of electron 136.0000003 magnetization 0.1525256
augmentation part -7.9476218 magnetization -0.1298709
Broyden mixing:
rms(total) = 0.13727E+00 rms(broyden)= 0.13727E+00
rms(prec ) = 0.13895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.5932 2.7129 2.5029 2.5029 1.5013 1.3488 1.3488 1.4379 0.8729 0.8729
0.8321 0.7209 0.7209 0.6039 0.6039 0.2340 0.2633 0.5485 0.5485 0.4969
0.4969 0.3873 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.37850793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.42863773
PAW double counting = 511333.03640614 -510777.33617098
entropy T*S EENTRO = -0.02666629
eigenvalues EBANDS = -659.03724590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.48466759 eV
energy without entropy = 47.51133388 energy(sigma->0) = 47.49355635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.9081277E-02 (-0.5898329E-02)
number of electron 136.0000003 magnetization 0.1613948
augmentation part -7.9452312 magnetization -0.0603963
Broyden mixing:
rms(total) = 0.55721E-01 rms(broyden)= 0.55720E-01
rms(prec ) = 0.61535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
2.6267 2.7553 2.7553 2.5461 1.5007 1.6259 1.3415 1.3415 0.8734 0.8734
0.7123 0.7123 0.7502 0.6467 0.6467 0.2633 0.2340 0.5529 0.5019 0.5019
0.4972 0.4972 0.3862 0.4227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.60821427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.39480093
PAW double counting = 513471.90313106 -512916.20689920
entropy T*S EENTRO = -0.01820900
eigenvalues EBANDS = -658.85491161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.47558631 eV
energy without entropy = 47.49379531 energy(sigma->0) = 47.48165598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6675962E-02 (-0.4325384E-02)
number of electron 136.0000003 magnetization 0.1895676
augmentation part -7.9449132 magnetization -0.0324596
Broyden mixing:
rms(total) = 0.44181E-01 rms(broyden)= 0.44180E-01
rms(prec ) = 0.52238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
2.7755 2.5968 2.5968 2.3994 1.4969 1.8258 1.8258 1.0146 1.0146 0.9567
0.9567 0.9964 0.7285 0.7285 0.7074 0.7074 0.2633 0.2340 0.5340 0.5340
0.5035 0.5035 0.5159 0.3869 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.65228205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.36439515
PAW double counting = 513570.80457503 -513015.10296887
entropy T*S EENTRO = -0.01275775
eigenvalues EBANDS = -658.85875114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46891035 eV
energy without entropy = 47.48166810 energy(sigma->0) = 47.47316293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3916206E-04 (-0.1396180E-02)
number of electron 136.0000003 magnetization 0.2236003
augmentation part -7.9445509 magnetization -0.0371301
Broyden mixing:
rms(total) = 0.43279E-01 rms(broyden)= 0.43279E-01
rms(prec ) = 0.47743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.8061 2.2918 2.2918 2.5227 2.3503 2.3503 1.4952 1.1972 1.1972 0.9029
0.9029 0.8229 0.8229 0.7271 0.7271 0.6463 0.6463 0.2340 0.2633 0.5426
0.5426 0.5518 0.5020 0.5020 0.3869 0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.79785071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.34351839
PAW double counting = 513177.62078282 -512621.91874649
entropy T*S EENTRO = -0.01038462
eigenvalues EBANDS = -658.73682339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46894951 eV
energy without entropy = 47.47933413 energy(sigma->0) = 47.47241105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7365200E-03 (-0.1375596E-02)
number of electron 136.0000003 magnetization 0.2334415
augmentation part -7.9457970 magnetization -0.0538739
Broyden mixing:
rms(total) = 0.79191E-01 rms(broyden)= 0.79191E-01
rms(prec ) = 0.80116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.8195 2.3706 2.3706 1.4950 2.6789 2.1543 2.1543 1.3094 1.3094 0.9314
0.9314 0.7770 0.7770 0.7527 0.7527 0.6605 0.6605 0.2633 0.2340 0.5932
0.5307 0.5307 0.5010 0.5010 0.3869 0.4511 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1884.93703677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.32286375
PAW double counting = 512131.98795891 -511576.28590395
entropy T*S EENTRO = -0.01118461
eigenvalues EBANDS = -658.61677407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46968603 eV
energy without entropy = 47.48087064 energy(sigma->0) = 47.47341424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4549330E-03 (-0.5057917E-03)
number of electron 136.0000003 magnetization 0.2473712
augmentation part -7.9464587 magnetization -0.0515728
Broyden mixing:
rms(total) = 0.65983E-01 rms(broyden)= 0.65983E-01
rms(prec ) = 0.66407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.8259 2.4823 2.4823 2.6654 1.4950 2.1002 2.1002 1.4016 1.4016 0.9334
0.9334 0.7631 0.7631 0.7169 0.7169 0.7220 0.7220 0.2633 0.2340 0.6165
0.5192 0.5192 0.5276 0.5276 0.4940 0.4940 0.3869 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.06074768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.32229980
PAW double counting = 512668.09789603 -512112.39908323
entropy T*S EENTRO = -0.01242930
eigenvalues EBANDS = -658.48959519
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46923110 eV
energy without entropy = 47.48166040 energy(sigma->0) = 47.47337420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1006239E-02 (-0.4371330E-03)
number of electron 136.0000003 magnetization 0.2562711
augmentation part -7.9465932 magnetization -0.0631744
Broyden mixing:
rms(total) = 0.43881E-01 rms(broyden)= 0.43880E-01
rms(prec ) = 0.44520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
2.8262 2.5570 2.5570 2.6308 1.4949 2.1527 2.1527 1.3946 1.3946 0.8307
0.8307 0.9249 0.9249 0.7132 0.7132 0.7483 0.7483 0.2340 0.2633 0.5925
0.5925 0.6052 0.5327 0.5327 0.4991 0.4991 0.4642 0.3869 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.10665095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.31953723
PAW double counting = 513270.30345154 -512714.60421253
entropy T*S EENTRO = -0.01310266
eigenvalues EBANDS = -658.44721358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46822486 eV
energy without entropy = 47.48132752 energy(sigma->0) = 47.47259241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8764867E-03 (-0.2602284E-03)
number of electron 136.0000003 magnetization 0.2537014
augmentation part -7.9464137 magnetization -0.0800642
Broyden mixing:
rms(total) = 0.30712E-01 rms(broyden)= 0.30712E-01
rms(prec ) = 0.31355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.8258 2.5271 2.5271 2.6966 1.4950 2.0809 2.0809 1.4970 1.4970 1.0007
0.8851 0.8851 0.9431 0.9431 0.7240 0.7240 0.7617 0.7617 0.2340 0.2633
0.6120 0.6120 0.5731 0.5357 0.5357 0.5018 0.5018 0.3869 0.4846 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.12839742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.31345672
PAW double counting = 513549.81566558 -512994.11526820
entropy T*S EENTRO = -0.01242698
eigenvalues EBANDS = -658.43425817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46734837 eV
energy without entropy = 47.47977535 energy(sigma->0) = 47.47149070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2795310E-03 (-0.3042053E-04)
number of electron 136.0000003 magnetization 0.2499700
augmentation part -7.9462875 magnetization -0.0745504
Broyden mixing:
rms(total) = 0.26264E-01 rms(broyden)= 0.26264E-01
rms(prec ) = 0.27204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
2.8271 2.6861 2.5159 2.5159 2.1040 2.1040 1.4885 1.5062 1.5243 1.5243
0.9101 0.9101 0.9419 0.9419 0.7251 0.7251 0.7664 0.7664 0.2633 0.2340
0.6229 0.6229 0.5712 0.5352 0.5352 0.5019 0.5019 0.3869 0.4854 0.4492
0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.13460941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.31363581
PAW double counting = 513652.40886911 -513096.70880441
entropy T*S EENTRO = -0.01247349
eigenvalues EBANDS = -658.42720836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46762790 eV
energy without entropy = 47.48010139 energy(sigma->0) = 47.47178573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3857567E-03 (-0.6723295E-04)
number of electron 136.0000003 magnetization 0.2391834
augmentation part -7.9463829 magnetization -0.0727093
Broyden mixing:
rms(total) = 0.22926E-01 rms(broyden)= 0.22926E-01
rms(prec ) = 0.24460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
3.0633 2.8156 2.4383 2.4383 2.5371 2.3637 2.3637 1.4949 1.6815 1.6815
1.0033 1.0033 0.9417 0.9417 0.7327 0.7327 0.8304 0.7660 0.7660 0.7117
0.7117 0.2633 0.2340 0.5310 0.5310 0.5025 0.5025 0.5340 0.5340 0.4538
0.3869 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.14263725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.31381113
PAW double counting = 513705.12192670 -513149.42192652
entropy T*S EENTRO = -0.01259670
eigenvalues EBANDS = -658.41843171
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46801366 eV
energy without entropy = 47.48061036 energy(sigma->0) = 47.47221256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9864227E-03 (-0.4865587E-03)
number of electron 136.0000003 magnetization 0.2267412
augmentation part -7.9465008 magnetization -0.0267079
Broyden mixing:
rms(total) = 0.32174E-01 rms(broyden)= 0.32172E-01
rms(prec ) = 0.32694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
3.3718 2.8314 2.7640 2.7262 2.7262 2.2281 2.2281 1.4949 1.8584 1.8584
1.0836 1.0836 1.0013 1.0013 0.9217 0.9217 0.7284 0.7284 0.7130 0.7130
0.2340 0.2633 0.5848 0.5848 0.5906 0.5305 0.5305 0.5019 0.5019 0.3869
0.4931 0.4516 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.16721020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.30429939
PAW double counting = 513422.84899674 -512867.14809284
entropy T*S EENTRO = -0.01071123
eigenvalues EBANDS = -658.40517327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46900008 eV
energy without entropy = 47.47971131 energy(sigma->0) = 47.47257049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.6279298E-03 (-0.3215977E-03)
number of electron 136.0000003 magnetization 0.2144090
augmentation part -7.9462103 magnetization -0.0061605
Broyden mixing:
rms(total) = 0.23507E-01 rms(broyden)= 0.23505E-01
rms(prec ) = 0.23755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
3.4525 2.8361 2.9582 2.9582 2.6928 1.4949 2.0644 2.0644 1.8962 1.8962
1.2533 1.2533 0.9201 0.9201 0.9728 0.9728 0.7297 0.7297 0.7273 0.7273
0.2340 0.2633 0.6287 0.6287 0.5986 0.5306 0.5306 0.5026 0.5026 0.5055
0.5055 0.3869 0.4567 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.13111041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.30751332
PAW double counting = 513651.74182967 -513096.04086411
entropy T*S EENTRO = -0.01105557
eigenvalues EBANDS = -658.43840438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46837215 eV
energy without entropy = 47.47942772 energy(sigma->0) = 47.47205734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4671296E-03 (-0.1988291E-03)
number of electron 136.0000003 magnetization 0.2055004
augmentation part -7.9455975 magnetization 0.0134634
Broyden mixing:
rms(total) = 0.10346E-01 rms(broyden)= 0.10346E-01
rms(prec ) = 0.10778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
3.4453 2.8406 3.0428 3.0428 2.6351 1.4949 2.0520 2.0520 1.9149 1.9149
1.3043 1.3043 0.9783 0.9783 0.9205 0.9205 0.7398 0.7398 0.7093 0.7093
0.6733 0.6733 0.2340 0.2633 0.5886 0.5350 0.5350 0.5444 0.5444 0.5024
0.5024 0.3869 0.4998 0.4412 0.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.16229462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.30611224
PAW double counting = 513949.66787076 -513393.96680875
entropy T*S EENTRO = -0.01026437
eigenvalues EBANDS = -658.40997603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46790502 eV
energy without entropy = 47.47816939 energy(sigma->0) = 47.47132648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2812098E-03 (-0.8284069E-04)
number of electron 136.0000003 magnetization 0.2077372
augmentation part -7.9453813 magnetization 0.0293650
Broyden mixing:
rms(total) = 0.12368E-01 rms(broyden)= 0.12368E-01
rms(prec ) = 0.13097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
3.3970 2.8416 3.0146 3.0146 1.4949 2.5392 1.9497 1.9497 2.0155 2.0155
1.4981 0.8681 1.2180 0.9822 0.9822 0.9202 0.9202 0.7296 0.7296 0.7679
0.7679 0.6774 0.6774 0.2340 0.2633 0.6035 0.5324 0.5324 0.5029 0.5029
0.5385 0.5385 0.3869 0.5039 0.4479 0.4341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.16903327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.30544805
PAW double counting = 513843.54814983 -513287.84706718
entropy T*S EENTRO = -0.00964426
eigenvalues EBANDS = -658.40482354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46762381 eV
energy without entropy = 47.47726807 energy(sigma->0) = 47.47083857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.6881234E-04 (-0.8195444E-05)
number of electron 136.0000003 magnetization 0.2076447
augmentation part -7.9453365 magnetization 0.0277104
Broyden mixing:
rms(total) = 0.12337E-01 rms(broyden)= 0.12337E-01
rms(prec ) = 0.13152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
3.3871 2.8421 3.0040 3.0040 2.5291 1.4949 1.9519 1.9519 2.0221 2.0221
0.9708 1.4770 1.2418 0.9825 0.9825 0.9198 0.9198 0.7296 0.7296 0.7694
0.7694 0.6772 0.6772 0.2340 0.2633 0.6055 0.5325 0.5325 0.5382 0.5382
0.5030 0.5030 0.3869 0.5033 0.4474 0.4342 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.16256114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.30547475
PAW double counting = 513859.74810063 -513304.04691896
entropy T*S EENTRO = -0.00972290
eigenvalues EBANDS = -658.41122052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46769263 eV
energy without entropy = 47.47741553 energy(sigma->0) = 47.47093359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3641064E-05 (-0.3056711E-06)
number of electron 136.0000003 magnetization 0.2076447
augmentation part -7.9453365 magnetization 0.0277104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1460.43229742
-Hartree energ DENC = -1885.16316409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.30544660
PAW double counting = 513861.04913379 -513305.34795772
entropy T*S EENTRO = -0.00971522
eigenvalues EBANDS = -658.41065145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.46768898 eV
energy without entropy = 47.47740420 energy(sigma->0) = 47.47092739
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3009 2 -89.6894 3-120.7415 4 -91.1820 5 -89.9893
6 -89.9984 7 -91.3837 8 -89.8319 9 -91.2114 10 -89.4910
11 -90.5122 12 -90.7167 13 -89.7849 14 -91.2322 15 -89.5100
16 -89.7788 17 -89.7200 18 -89.3359 19 -89.4317 20 -89.5166
21-120.6233 22 -89.8562 23 -91.0905 24 -89.8131 25 -89.9829
26 -89.5779 27 -90.6006 28 -90.0538 29 -91.1750 30 -89.7884
31 -89.8702 32 -89.9850 33 -76.1730 34 -35.5030 35 -37.9882
E-fermi : -0.4290 XC(G=0): -5.8253 alpha+bet : -4.7798
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.0356 1.00000
2 -12.3441 1.00000
3 -11.1328 1.00000
4 -10.8137 1.00000
5 -10.7900 1.00000
6 -10.6409 1.00000
7 -9.7891 1.00000
8 -9.1880 1.00000
9 -8.9487 1.00000
10 -8.7332 1.00000
11 -8.3790 1.00000
12 -8.1630 1.00000
13 -7.7921 1.00000
14 -7.4586 1.00000
15 -7.3315 1.00000
16 -7.2306 1.00000
17 -7.1414 1.00000
18 -7.0704 1.00000
19 -7.0038 1.00000
20 -6.8944 1.00000
21 -6.7994 1.00000
22 -6.5729 1.00000
23 -6.2801 1.00000
24 -6.2719 1.00000
25 -6.1452 1.00000
26 -5.8748 1.00000
27 -5.6605 1.00000
28 -5.5315 1.00000
29 -5.2843 1.00000
30 -4.9445 1.00000
31 -4.8708 1.00000
32 -4.7767 1.00000
33 -4.3705 1.00000
34 -4.3129 1.00000
35 -4.2983 1.00000
36 -4.0940 1.00000
37 -3.7177 1.00000
38 -3.7075 1.00000
39 -3.2739 1.00000
40 -2.9287 1.00000
41 -2.8896 1.00000
42 -2.8317 1.00000
43 -2.6616 1.00000
44 -2.6451 1.00000
45 -2.5253 1.00000
46 -2.2016 1.00000
47 -2.0809 1.00000
48 -1.9615 1.00000
49 -1.9457 1.00000
50 -1.7576 1.00000
51 -1.7106 1.00000
52 -1.6204 1.00000
53 -1.5330 1.00000
54 -1.4617 1.00000
55 -1.4082 1.00000
56 -1.2353 1.00000
57 -1.1822 1.00000
58 -1.1501 1.00000
59 -1.0591 1.00004
60 -1.0278 1.00010
61 -0.9555 1.00063
62 -0.9280 1.00118
63 -0.8775 1.00338
64 -0.7287 1.02772
65 -0.6712 1.03543
66 -0.6272 1.02421
67 -0.5312 0.87627
68 -0.4174 0.45129
69 -0.3878 0.32980
70 -0.3705 0.26391
71 -0.3175 0.10005
72 -0.2083 -0.03279
73 -0.1994 -0.03444
74 -0.1898 -0.03532
75 -0.0641 -0.01352
76 0.0666 -0.00128
77 0.1002 -0.00059
78 0.1537 -0.00015
79 0.1840 -0.00006
80 0.3229 -0.00000
81 0.4000 -0.00000
82 0.4600 -0.00000
83 0.5136 -0.00000
84 0.6498 -0.00000
85 0.6801 -0.00000
86 0.7341 -0.00000
87 0.8013 -0.00000
88 0.8323 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.0353 1.00000
2 -12.2507 1.00000
3 -11.1208 1.00000
4 -11.0798 1.00000
5 -10.7736 1.00000
6 -10.6360 1.00000
7 -9.8360 1.00000
8 -9.1805 1.00000
9 -8.8968 1.00000
10 -8.7199 1.00000
11 -8.4507 1.00000
12 -7.8071 1.00000
13 -7.5576 1.00000
14 -7.5104 1.00000
15 -7.2307 1.00000
16 -7.1952 1.00000
17 -7.1193 1.00000
18 -7.0707 1.00000
19 -7.0059 1.00000
20 -6.9723 1.00000
21 -6.7867 1.00000
22 -6.7486 1.00000
23 -6.6116 1.00000
24 -6.3059 1.00000
25 -6.1331 1.00000
26 -5.9161 1.00000
27 -5.6600 1.00000
28 -5.5153 1.00000
29 -5.1301 1.00000
30 -4.9658 1.00000
31 -4.8808 1.00000
32 -4.7318 1.00000
33 -4.4251 1.00000
34 -4.3355 1.00000
35 -4.2500 1.00000
36 -3.9955 1.00000
37 -3.8880 1.00000
38 -3.7131 1.00000
39 -3.3875 1.00000
40 -3.3058 1.00000
41 -2.8670 1.00000
42 -2.6801 1.00000
43 -2.4645 1.00000
44 -2.4431 1.00000
45 -2.3131 1.00000
46 -2.1462 1.00000
47 -2.0331 1.00000
48 -1.9755 1.00000
49 -1.9116 1.00000
50 -1.7769 1.00000
51 -1.7517 1.00000
52 -1.6649 1.00000
53 -1.5778 1.00000
54 -1.5417 1.00000
55 -1.3144 1.00000
56 -1.2671 1.00000
57 -1.2430 1.00000
58 -1.1851 1.00000
59 -1.1431 1.00000
60 -1.1038 1.00001
61 -1.0247 1.00011
62 -0.9307 1.00111
63 -0.8365 1.00707
64 -0.8021 1.01204
65 -0.7275 1.02799
66 -0.5822 0.98093
67 -0.5460 0.91331
68 -0.4641 0.64629
69 -0.3765 0.28604
70 -0.2992 0.05918
71 -0.2890 0.04024
72 -0.2142 -0.03120
73 -0.1073 -0.02267
74 -0.0399 -0.00951
75 0.0017 -0.00472
76 0.0785 -0.00098
77 0.1610 -0.00012
78 0.2630 -0.00001
79 0.2723 -0.00000
80 0.3060 -0.00000
81 0.4100 -0.00000
82 0.4869 -0.00000
83 0.5348 -0.00000
84 0.5553 -0.00000
85 0.6077 -0.00000
86 0.7417 -0.00000
87 0.7891 -0.00000
88 0.8253 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.0355 1.00000
2 -12.3441 1.00000
3 -11.1283 1.00000
4 -10.8138 1.00000
5 -10.7945 1.00000
6 -10.6442 1.00000
7 -9.7931 1.00000
8 -9.1878 1.00000
9 -8.9214 1.00000
10 -8.7352 1.00000
11 -8.3835 1.00000
12 -8.1607 1.00000
13 -7.8026 1.00000
14 -7.4725 1.00000
15 -7.3338 1.00000
16 -7.2731 1.00000
17 -7.1511 1.00000
18 -7.1188 1.00000
19 -6.9145 1.00000
20 -6.8263 1.00000
21 -6.8071 1.00000
22 -6.6516 1.00000
23 -6.2819 1.00000
24 -6.2296 1.00000
25 -6.1209 1.00000
26 -5.8710 1.00000
27 -5.6953 1.00000
28 -5.4920 1.00000
29 -5.2794 1.00000
30 -4.9412 1.00000
31 -4.8686 1.00000
32 -4.8005 1.00000
33 -4.3505 1.00000
34 -4.3261 1.00000
35 -4.3092 1.00000
36 -4.1454 1.00000
37 -3.7078 1.00000
38 -3.6750 1.00000
39 -3.3027 1.00000
40 -2.9820 1.00000
41 -2.9031 1.00000
42 -2.8292 1.00000
43 -2.6857 1.00000
44 -2.6691 1.00000
45 -2.3520 1.00000
46 -2.2108 1.00000
47 -2.0458 1.00000
48 -1.9468 1.00000
49 -1.9439 1.00000
50 -1.7864 1.00000
51 -1.7772 1.00000
52 -1.5991 1.00000
53 -1.5010 1.00000
54 -1.4483 1.00000
55 -1.3626 1.00000
56 -1.3103 1.00000
57 -1.2944 1.00000
58 -1.1902 1.00000
59 -1.1413 1.00000
60 -1.0005 1.00020
61 -0.9596 1.00057
62 -0.8617 1.00455
63 -0.8351 1.00723
64 -0.6938 1.03413
65 -0.6216 1.02089
66 -0.5985 1.00130
67 -0.5220 0.85040
68 -0.4951 0.76343
69 -0.4109 0.42396
70 -0.3826 0.30944
71 -0.2924 0.04622
72 -0.2503 -0.01026
73 -0.1697 -0.03474
74 -0.0957 -0.02003
75 -0.0114 -0.00595
76 0.0083 -0.00418
77 0.0458 -0.00200
78 0.1705 -0.00009
79 0.2410 -0.00001
80 0.2681 -0.00000
81 0.3148 -0.00000
82 0.4460 -0.00000
83 0.5961 -0.00000
84 0.6615 -0.00000
85 0.6988 -0.00000
86 0.7867 -0.00000
87 0.8917 -0.00000
88 0.9196 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -20.0354 1.00000
2 -12.2507 1.00000
3 -11.1180 1.00000
4 -11.0797 1.00000
5 -10.7725 1.00000
6 -10.6427 1.00000
7 -9.8395 1.00000
8 -9.1798 1.00000
9 -8.8948 1.00000
10 -8.7207 1.00000
11 -8.4079 1.00000
12 -7.8275 1.00000
13 -7.5573 1.00000
14 -7.5472 1.00000
15 -7.2482 1.00000
16 -7.2147 1.00000
17 -7.1374 1.00000
18 -7.0884 1.00000
19 -6.9931 1.00000
20 -6.8644 1.00000
21 -6.8269 1.00000
22 -6.7654 1.00000
23 -6.6437 1.00000
24 -6.2520 1.00000
25 -6.0996 1.00000
26 -5.9116 1.00000
27 -5.6777 1.00000
28 -5.4872 1.00000
29 -5.1279 1.00000
30 -4.9749 1.00000
31 -4.8835 1.00000
32 -4.7299 1.00000
33 -4.4058 1.00000
34 -4.3629 1.00000
35 -4.2774 1.00000
36 -4.0147 1.00000
37 -3.8927 1.00000
38 -3.6964 1.00000
39 -3.3910 1.00000
40 -3.3012 1.00000
41 -2.9540 1.00000
42 -2.6639 1.00000
43 -2.4941 1.00000
44 -2.3288 1.00000
45 -2.2729 1.00000
46 -2.1832 1.00000
47 -2.0617 1.00000
48 -1.9928 1.00000
49 -1.8659 1.00000
50 -1.8442 1.00000
51 -1.7891 1.00000
52 -1.6599 1.00000
53 -1.5924 1.00000
54 -1.4659 1.00000
55 -1.3867 1.00000
56 -1.3064 1.00000
57 -1.2434 1.00000
58 -1.2114 1.00000
59 -1.1170 1.00001
60 -1.0294 1.00009
61 -0.9712 1.00043
62 -0.8618 1.00454
63 -0.8200 1.00922
64 -0.7834 1.01553
65 -0.7140 1.03082
66 -0.7122 1.03116
67 -0.5722 0.96546
68 -0.4739 0.68488
69 -0.3968 0.36577
70 -0.3022 0.06529
71 -0.2123 -0.03175
72 -0.1831 -0.03545
73 -0.0861 -0.01792
74 -0.0759 -0.01579
75 0.0072 -0.00427
76 0.1000 -0.00059
77 0.1879 -0.00006
78 0.2117 -0.00003
79 0.2810 -0.00000
80 0.3031 -0.00000
81 0.4526 -0.00000
82 0.5071 -0.00000
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84 0.5259 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 24.76345 24.76345 24.76345
Ewald -238.67923 -1055.61795 -166.14682 -24.97131 -366.45880 328.15054
Hartree 919.85510 209.30345 756.95620 16.51516 -201.31837 72.03893
E(xc) -423.69538 -424.60054 -426.11542 0.20498 1.08078 -1.63041
Local -2328.09719 -872.22428 -2088.89934 -34.84870 502.86731 -240.08644
n-local 1339.37262 1362.38280 1357.99186 4.26604 -15.52756 6.00574
augment -212.96260 -216.54724 -211.13419 -0.40954 0.50518 2.05036
Kinetic 1023.33427 1016.43831 1012.83133 1.41928 3.84793 -6.04609
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 103.8910420 43.8979971 260.2470717 -37.8240875 -75.0035394 160.4826336
in kB 101.9325083 43.0704406 255.3409444 -37.1110351 -73.5895872 157.4572461
external PRESSURE = 133.4479644 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.143E+01 0.184E+03 0.735E+02 -.818E-01 -.214E+03 -.906E+02 -.606E+00 0.295E+02 0.156E+02 0.862E-02 0.271E-01 0.816E-02
-.170E+01 0.136E+02 -.980E+01 0.152E+01 -.132E+02 0.939E+01 -.551E-01 0.113E+00 -.112E+00 -.215E-03 -.131E-01 -.327E-02
-.137E+02 -.454E+01 -.321E+02 0.156E+02 0.398E+01 0.378E+02 -.797E+00 0.207E+00 -.332E+01 -.212E-03 0.132E-01 0.450E-02
-----------------------------------------------------------------------------------------------
-.107E+01 -.221E+02 -.442E+01 0.462E-13 -.208E-12 -.121E-12 0.106E+01 0.219E+02 0.429E+01 -.175E-01 0.139E+00 0.950E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.65694 17.80899 8.17065 -0.096415 0.739344 0.118356
7.21144 3.96035 0.88170 0.845288 -1.833921 1.685003
3.39064 15.53794 4.98930 -259.282092 125.054012 -379.667286
5.54948 0.79923 6.88003 0.494038 -0.457480 0.475362
4.71588 8.05039 6.10498 -1.542804 -1.051864 -1.112866
4.00844 14.39562 3.08451 6.021717 -6.000759 4.466277
6.76429 11.84984 3.29547 -0.853665 -1.118424 1.005074
0.22581 15.84760 8.11298 0.787246 -0.209941 1.092632
1.04943 0.09964 10.39442 0.309076 -0.077224 -1.359378
3.19169 10.57296 5.29426 7.690672 4.935951 -5.379115
1.07765 14.63170 10.16407 -0.062868 1.510144 -1.110399
4.50108 3.12174 9.74011 1.199569 0.671965 0.549381
1.91659 0.57732 7.85196 14.850450 18.974469 21.825924
2.65920 4.92598 5.21682 0.065480 0.401876 -0.069471
2.90231 15.39708 1.94035 -11.007240 2.460388 2.908364
3.80490 10.18351 7.28841 1.314439 -0.841853 2.295022
1.18725 19.29449 6.82704 -15.506919 -19.170233 -21.046909
6.03095 17.56102 0.50062 2.531671 -6.679976 -2.110273
5.74829 5.11451 10.74787 -2.487764 0.227551 -1.299984
3.68596 7.54325 1.56332 -1.041467 1.556596 -0.486390
3.75736 15.36221 5.53015 258.940262 -124.125779 381.599461
1.62471 9.74944 5.80951 -9.549514 -5.514623 2.147326
7.43664 7.74400 4.35804 0.258012 1.290233 1.016264
5.07664 19.22432 0.47128 -4.184818 6.641777 -0.672870
6.28936 10.03224 5.90022 -0.727740 13.950762 -15.744250
3.42834 16.62773 9.52645 -2.193236 2.073516 -6.495925
1.09753 0.64644 4.72111 -0.581123 0.375723 0.563840
1.42598 8.46833 1.03706 1.724372 -0.284050 0.652261
6.05300 3.07266 3.72900 0.529085 0.017750 -0.355854
6.41402 8.88370 7.15620 3.234459 -12.777790 15.147852
3.90564 15.99972 0.47688 6.990411 1.254257 -1.579960
3.95075 9.95043 1.36061 -0.315692 -1.432570 0.503794
3.27775 14.03131 1.07989 0.751081 -0.701199 -1.443445
1.18454 7.20250 7.72059 -0.235440 0.486991 -0.532178
6.40787 17.45567 1.83186 1.131472 -0.345621 2.414359
-----------------------------------------------------------------------------------
total drift: -0.029541 -0.003333 -0.043907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 47.4676889844 eV
energy without entropy= 47.4774042043 energy(sigma->0) = 47.47092739
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.2 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.859 0.631 0.025 1.515
2 0.858 0.703 0.030 1.591
3 0.781 2.090 0.366 3.237
4 0.932 0.475 0.005 1.412
5 0.867 0.690 0.055 1.613
6 0.894 0.790 0.101 1.784
7 0.937 0.470 0.003 1.410
8 0.835 0.699 0.023 1.557
9 0.930 0.490 0.009 1.429
10 0.852 0.947 0.096 1.894
11 0.907 0.548 0.017 1.472
12 0.914 0.525 0.012 1.450
13 0.885 1.058 0.101 2.043
14 0.935 0.483 0.002 1.419
15 0.827 1.115 0.231 2.173
16 0.864 0.718 0.058 1.640
17 0.877 1.115 0.115 2.107
18 0.789 0.998 0.090 1.877
19 0.831 0.765 0.036 1.632
20 0.833 0.679 0.024 1.536
21 0.798 2.037 0.344 3.179
22 0.860 0.827 0.070 1.757
23 0.926 0.484 0.010 1.421
24 0.874 0.774 0.047 1.696
25 0.846 0.954 0.108 1.909
26 0.869 0.760 0.049 1.678
27 0.897 0.582 0.018 1.497
28 0.891 0.578 0.015 1.484
29 0.927 0.483 0.003 1.413
30 0.886 0.976 0.127 1.989
31 0.827 0.986 0.127 1.940
32 0.879 0.596 0.017 1.492
33 1.293 2.783 0.009 4.086
34 0.104 0.000 0.000 0.104
35 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 29.44 28.81 2.34 60.59
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.008 0.000 0.008
2 0.000 -0.004 0.000 -0.004
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.024 -0.000 -0.025
5 0.001 0.006 0.000 0.007
6 -0.000 -0.003 -0.000 -0.003
7 -0.000 0.017 0.000 0.017
8 0.000 0.002 0.000 0.003
9 -0.000 0.016 0.000 0.016
10 0.000 0.006 0.000 0.007
11 0.000 0.008 0.000 0.008
12 -0.000 -0.004 0.000 -0.004
13 0.000 0.004 0.000 0.004
14 -0.000 0.057 -0.000 0.057
15 0.000 -0.002 0.000 -0.001
16 0.001 0.006 0.000 0.006
17 0.001 0.001 0.001 0.002
18 0.000 0.000 0.000 0.001
19 0.000 0.004 -0.000 0.004
20 -0.000 -0.014 -0.000 -0.014
21 -0.000 -0.000 0.000 -0.000
22 -0.001 0.003 0.000 0.002
23 0.001 -0.004 0.000 -0.003
24 -0.000 0.000 0.000 0.000
25 -0.000 0.003 0.000 0.002
26 0.000 -0.001 0.000 -0.001
27 0.000 0.003 0.000 0.003
28 0.000 -0.016 -0.000 -0.017
29 0.001 0.009 0.000 0.010
30 -0.001 0.000 0.000 0.000
31 0.000 0.000 -0.000 0.001
32 -0.000 -0.036 -0.000 -0.037
33 0.000 0.001 -0.000 0.001
34 0.001 0.000 0.000 0.001
35 0.000 -0.000 0.000 0.000
--------------------------------------------------
tot 0.00 0.04 0.00 0.05
total amount of memory used by VASP MPI-rank0 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 332.188
User time (sec): 266.658
System time (sec): 65.530
Elapsed time (sec): 343.521
Maximum memory used (kb): 570448.
Average memory used (kb): N/A
Minor page faults: 308826
Major page faults: 0
Voluntary context switches: 49185