vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.02 15:28:05
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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 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 F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.921 0.228 0.544- 30 1.19 22 1.56 11 2.15 4 2.25 9 2.49
2 0.107 0.567 0.213- 16 1.03
3 0.682 0.515 0.851- 25 2.15
4 0.658 0.250 0.490- 11 0.99 9 1.48 38 1.49 10 2.03 5 2.20 1 2.25
5 0.469 0.328 0.334- 10 0.39 19 1.42 29 1.54 14 1.76 9 2.11 4 2.20 11 2.47
6 0.658 0.124 0.881- 27 1.61 13 1.85
7 0.705 0.702 0.804- 31 1.42 24 1.71
8 0.667 0.904 0.271-
9 0.721 0.319 0.336- 38 0.20 23 1.32 11 1.33 4 1.48 5 2.11 10 2.19 1 2.49
10 0.460 0.307 0.351- 5 0.39 19 1.29 14 1.47 29 1.55 4 2.03 33 2.05 9 2.19 11 2.35
11 0.706 0.247 0.272- 4 0.99 38 1.25 9 1.33 19 2.01 1 2.15 10 2.35 5 2.47
12 0.225 0.022 0.782- 26 2.19
13 0.586 0.125 0.299- 6 1.85
14 0.308 0.265 0.357- 33 0.73 29 1.36 10 1.47 5 1.76
15 0.275 0.501 0.759-
16 0.129 0.584 0.444- 2 1.03
17 0.768 0.622 0.212- 31 1.15
18 0.139 0.393 0.034- 32 1.23 37 1.24
19 0.495 0.277 0.079- 10 1.29 5 1.42 11 2.01
20 0.921 0.831 0.714-
21 0.906 0.334 0.875- 22 0.96 23 1.57
22 0.962 0.299 0.741- 21 0.96 1 1.56
23 0.835 0.360 0.206- 9 1.32 21 1.57
24 0.836 0.728 0.513- 7 1.71
25 0.925 0.476 0.915- 36 0.56 3 2.15
26 0.357 0.924 0.617- 12 2.19
27 0.493 0.130 0.686- 6 1.61
28 0.426 0.424 0.926- 32 1.64 37 1.68
29 0.299 0.329 0.187- 32 1.22 37 1.22 33 1.34 14 1.36 35 1.44 5 1.54 10 1.55
30 0.998 0.173 0.512- 1 1.19
31 0.674 0.655 0.068- 17 1.15 7 1.42
32 0.270 0.368 0.956- 37 0.06 29 1.22 18 1.23 28 1.64
33 0.241 0.261 0.247- 14 0.73 29 1.34 35 1.65 10 2.05
34 0.970 0.465 0.418- 36 1.65
35 0.164 0.338 0.396- 29 1.44 33 1.65
36 0.946 0.462 0.026- 25 0.56 34 1.65
37 0.268 0.366 0.949- 32 0.06 29 1.22 18 1.24 28 1.68
38 0.709 0.316 0.296- 9 0.20 11 1.25 4 1.49
39 0.425 0.651 0.682-
-----------------------------------------------------------------------------
| |
| 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 = 4.1738000000
B/A-ratio = 2.0000000000
C/A-ratio = 4.3123532512
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 4.1738000000)
A2 = ( 8.3476000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 17.9989000000, 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 .
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 : 627.1035
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
position of ions in fractional coordinates (direct lattice)
0.921233390 0.228110330 0.543676450
0.106666000 0.566916810 0.212756350
0.682400770 0.514560080 0.850831830
0.657666160 0.250364850 0.489512890
0.469076430 0.328045900 0.333690530
0.658152550 0.123965290 0.880836320
0.704734600 0.702001380 0.804361710
0.666697110 0.903829170 0.270895130
0.720563840 0.318822890 0.336352180
0.459608830 0.307012040 0.350530570
0.706133100 0.246806670 0.272311750
0.224701370 0.021844990 0.781988010
0.586464730 0.125077370 0.299436960
0.308245540 0.265047490 0.356690220
0.274533810 0.500719860 0.759196300
0.128890640 0.583914470 0.443567040
0.768098790 0.621641190 0.211747220
0.138669270 0.392823280 0.034220750
0.495056780 0.277080320 0.078758020
0.921004830 0.831340160 0.714485820
0.906495670 0.333703630 0.874921140
0.962459810 0.299355660 0.741099450
0.835284570 0.359641410 0.205792340
0.836403900 0.728373970 0.513236260
0.924643880 0.476478370 0.915282340
0.357195410 0.924405970 0.616506580
0.492731890 0.130161500 0.685912170
0.426126380 0.423660210 0.926457110
0.299476760 0.329202590 0.186784120
0.997754160 0.172929980 0.511624070
0.673802150 0.654774710 0.068351030
0.270370450 0.368372280 0.956083460
0.241060650 0.261352260 0.246526630
0.970101680 0.465265640 0.417800110
0.163652160 0.338354330 0.395963910
0.945576980 0.462225680 0.026307280
0.268259030 0.365958050 0.948518230
0.708638860 0.315991200 0.295688810
0.425052890 0.651419030 0.681684320
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
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059897456 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055558951 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.059897456 0.000000000 0.000000000 0.250000000
Length of vectors
0.059897456 0.055558951 0.059897456
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 6 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 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
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
0.059897 0.000000 0.000000 1.000000
0.000000 0.000000 0.059897 2.000000
0.059897 0.000000 0.059897 2.000000
0.000000 0.000000 0.119795 1.000000
0.059897 0.000000 0.119795 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 120
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 75600
max r-space proj IRMAX = 1378 max aug-charges IRDMAX= 4230
dimension x,y,z NGX = 42 NGY = 90 NGZ = 20
dimension x,y,z NGXF= 84 NGYF= 180 NGZF= 40
support grid NGXF= 84 NGYF= 180 NGZF= 40
ions per type = 12 24 1 2
NGX,Y,Z is equivalent to a cutoff of 8.36, 8.31, 7.97 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.73, 16.63, 15.93 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 13.61 29.35 6.81*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.159E-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 19.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 201.0000 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 = 0.21E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.08 108.51
Fermi-wavevector in a.u.,A,eV,Ry = 1.120367 2.117187 17.078345 1.255223
Thomas-Fermi vector in A = 2.257013
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 19
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 : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05989746 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.05989746 0.250
0.05989746 0.00000000 0.05989746 0.250
0.00000000 0.00000000 0.11979491 0.125
0.05989746 0.00000000 0.11979491 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.25000000 0.250
0.50000000 0.00000000 0.25000000 0.250
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.92123339 0.22811033 0.54367645
0.10666600 0.56691681 0.21275635
0.68240077 0.51456008 0.85083183
0.65766616 0.25036485 0.48951289
0.46907643 0.32804590 0.33369053
0.65815255 0.12396529 0.88083632
0.70473460 0.70200138 0.80436171
0.66669711 0.90382917 0.27089513
0.72056384 0.31882289 0.33635218
0.45960883 0.30701204 0.35053057
0.70613310 0.24680667 0.27231175
0.22470137 0.02184499 0.78198801
0.58646473 0.12507737 0.29943696
0.30824554 0.26504749 0.35669022
0.27453381 0.50071986 0.75919630
0.12889064 0.58391447 0.44356704
0.76809879 0.62164119 0.21174722
0.13866927 0.39282328 0.03422075
0.49505678 0.27708032 0.07875802
0.92100483 0.83134016 0.71448582
0.90649567 0.33370363 0.87492114
0.96245981 0.29935566 0.74109945
0.83528457 0.35964141 0.20579234
0.83640390 0.72837397 0.51323626
0.92464388 0.47647837 0.91528234
0.35719541 0.92440597 0.61650658
0.49273189 0.13016150 0.68591217
0.42612638 0.42366021 0.92645711
0.29947676 0.32920259 0.18678412
0.99775416 0.17292998 0.51162407
0.67380215 0.65477471 0.06835103
0.27037045 0.36837228 0.95608346
0.24106065 0.26135226 0.24652663
0.97010168 0.46526564 0.41780011
0.16365216 0.33835433 0.39596391
0.94557698 0.46222568 0.02630728
0.26825903 0.36595805 0.94851823
0.70863886 0.31599120 0.29568881
0.42505289 0.65141903 0.68168432
position of ions in cartesian coordinates (Angst):
7.69008785 4.10573502 2.26919677
0.89040510 10.20387897 0.88800245
5.69640867 9.26151542 3.55120189
5.48993404 4.50629190 2.04312890
3.91566241 5.90446535 1.39275753
5.49399423 2.23123886 3.67643463
5.88284255 12.63525264 3.35724491
5.56532080 16.26793085 1.13066209
6.01497871 5.73846131 1.40386673
3.83663067 5.52587901 1.46304449
5.89451667 4.44224857 1.13657478
1.87571716 0.39318579 3.26386156
4.89557298 2.25125507 1.24978998
2.57311047 4.77056327 1.48875364
2.29169843 9.01240669 3.16873352
1.07592751 10.50981815 1.85136011
6.41178146 11.18885761 0.88379055
1.15755560 7.07038693 0.14283057
4.13253598 4.98714097 0.32872022
7.68817992 14.96320841 2.98212092
7.56706325 6.00629827 3.65174585
8.03422951 5.38807259 3.09320088
6.97262148 6.47314977 0.85893607
6.98196520 13.10993025 2.14214550
7.71855725 8.57608653 3.82020543
2.98172440 16.63829061 2.57317516
4.11312872 2.34276382 2.86286022
3.55713257 7.62541775 3.86684669
2.49991220 5.92528450 0.77959956
8.32885263 3.11254942 2.13541654
5.62463083 11.78522453 0.28528353
2.25694437 6.63029583 3.99050115
2.01227788 4.70405319 1.02895285
8.09802078 8.37426973 1.74381410
1.36610277 6.09000575 1.65267417
7.89329840 8.31955379 0.10980133
2.23931908 6.58684235 3.95892539
5.91543375 5.68749401 1.23414596
3.54817150 11.72482598 2.84521401
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11337
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11380
k-point 3 : 0.0000 0.0000 0.2500 plane waves: 11406
k-point 4 : 0.5000 0.0000 0.2500 plane waves: 11360
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 11434
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11432
maximum and minimum number of plane-waves per node : 11434 11337
maximum number of plane-waves: 11434
maximum index in each direction:
IXMAX= 13 IYMAX= 29 IZMAX= 6
IXMIN= -14 IYMIN= -29 IZMIN= -7
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 56 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 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 88015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4009. kBytes
fftplans : 5671. kBytes
grid : 14394. kBytes
one-center: 119. kBytes
wavefun : 33822. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 59 NGZ = 13
(NGX = 84 NGY =180 NGZ = 40)
gives a total of 20709 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 201.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1298
Maximum index for augmentation-charges 1003 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.207
Maximum number of real-space cells 3x 2x 5
Maximum number of reciprocal cells 3x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1202724E+05 (-0.9419100E+04)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -26831.41650363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.08386901
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.00312496
eigenvalues EBANDS = -911.83459276
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12027.24489529 eV
energy without entropy = 12027.24802025 energy(sigma->0) = 12027.24593694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1695833E+04 (-0.1628356E+04)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -26831.41650363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.08386901
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.01140714
eigenvalues EBANDS = -2607.65897627
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10331.41222960 eV
energy without entropy = 10331.42363674 energy(sigma->0) = 10331.41603198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2053831E+03 (-0.1977248E+03)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -26831.41650363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.08386901
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.00279411
eigenvalues EBANDS = -2813.05629747
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10126.02910965 eV
energy without entropy = 10126.02631554 energy(sigma->0) = 10126.02817828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1187901E+02 (-0.1145057E+02)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -26831.41650363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.08386901
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.03072331
eigenvalues EBANDS = -2824.96323650
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10114.15009982 eV
energy without entropy = 10114.11937651 energy(sigma->0) = 10114.13985872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3828760E+00 (-0.3756004E+00)
number of electron 201.0000037 magnetization
augmentation part 16.4066630 magnetization
Broyden mixing:
rms(total) = 0.22468E+03 rms(broyden)= 0.22468E+03
rms(prec ) = 0.22471E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -26831.41650363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.08386901
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.03129579
eigenvalues EBANDS = -2825.34668497
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10113.76722383 eV
energy without entropy = 10113.73592804 energy(sigma->0) = 10113.75679190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8963869E+02 (-0.7212809E+02)
number of electron 201.0000113 magnetization
augmentation part 15.0983185 magnetization
Broyden mixing:
rms(total) = 0.30095E+02 rms(broyden)= 0.30093E+02
rms(prec ) = 0.30387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27195.83619244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 653.01751200
PAW double counting = 3192397.11341743 -3192248.94279971
entropy T*S EENTRO = -0.00844429
eigenvalues EBANDS = -2378.52087222
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10203.40591746 eV
energy without entropy = 10203.41436175 energy(sigma->0) = 10203.40873222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9946129E+02 (-0.9276451E+02)
number of electron 200.9999937 magnetization
augmentation part 11.8778615 magnetization
Broyden mixing:
rms(total) = 0.16566E+02 rms(broyden)= 0.16563E+02
rms(prec ) = 0.18553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
0.9152 1.4856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27318.77564404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 653.65743794
PAW double counting = 3718141.20668675 -3717999.21102832
entropy T*S EENTRO = 0.00913851
eigenvalues EBANDS = -2349.52526412
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10103.94462342 eV
energy without entropy = 10103.93548491 energy(sigma->0) = 10103.94157725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1857934E+03 (-0.4244210E+03)
number of electron 201.0000150 magnetization
augmentation part 15.2886476 magnetization
Broyden mixing:
rms(total) = 0.17184E+02 rms(broyden)= 0.17180E+02
rms(prec ) = 0.21302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.0196 0.9357 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -26351.69882105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 646.95950084
PAW double counting = 4189511.44110962 -4189369.54286001
entropy T*S EENTRO = 0.00341831
eigenvalues EBANDS = -3495.59445483
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9918.15118957 eV
energy without entropy = 9918.14777126 energy(sigma->0) = 9918.15005013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2548444E+03 (-0.1864082E+03)
number of electron 201.0000080 magnetization
augmentation part 18.5680410 magnetization
Broyden mixing:
rms(total) = 0.22020E+02 rms(broyden)= 0.22019E+02
rms(prec ) = 0.22354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
1.8327 1.1725 0.4497 0.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -26774.52709632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 643.42404783
PAW double counting = 4781541.21208507 -4781401.12543643
entropy T*S EENTRO = 0.00990692
eigenvalues EBANDS = -2812.58119443
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10172.99560933 eV
energy without entropy = 10172.98570241 energy(sigma->0) = 10172.99230703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4769199E+02 (-0.4860648E+02)
number of electron 201.0000108 magnetization
augmentation part 16.4376753 magnetization
Broyden mixing:
rms(total) = 0.17669E+02 rms(broyden)= 0.17668E+02
rms(prec ) = 0.18010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9321
1.9431 1.2602 0.5371 0.5371 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -26941.73364129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 653.87826099
PAW double counting = 4376438.12481915 -4376299.22091625
entropy T*S EENTRO = -0.00612056
eigenvalues EBANDS = -2606.93810322
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10220.68759551 eV
energy without entropy = 10220.69371607 energy(sigma->0) = 10220.68963569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5873485E+01 (-0.1494381E+02)
number of electron 201.0000075 magnetization
augmentation part 15.3525035 magnetization
Broyden mixing:
rms(total) = 0.62626E+01 rms(broyden)= 0.62594E+01
rms(prec ) = 0.70909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
2.0926 1.0359 0.6740 0.6740 0.4081 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27108.61595541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 656.38747407
PAW double counting = 4198628.57617280 -4198489.61749625
entropy T*S EENTRO = -0.02550007
eigenvalues EBANDS = -2436.72691136
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10226.56108047 eV
energy without entropy = 10226.58658054 energy(sigma->0) = 10226.56958049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1328314E+02 (-0.9713759E+01)
number of electron 201.0000056 magnetization
augmentation part 15.7404289 magnetization
Broyden mixing:
rms(total) = 0.83126E+01 rms(broyden)= 0.83109E+01
rms(prec ) = 0.85000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
2.2385 0.9885 0.7018 0.7018 0.4027 0.2803 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27031.35381741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 657.08090446
PAW double counting = 4245599.13968171 -4245459.28655303
entropy T*S EENTRO = -0.00176203
eigenvalues EBANDS = -2502.31752669
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10239.84422370 eV
energy without entropy = 10239.84598573 energy(sigma->0) = 10239.84481104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6395654E+01 (-0.3013957E+01)
number of electron 201.0000074 magnetization
augmentation part 15.2344207 magnetization
Broyden mixing:
rms(total) = 0.85462E+01 rms(broyden)= 0.85455E+01
rms(prec ) = 0.86754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
2.3775 0.9717 0.7081 0.7081 0.3918 0.3385 0.3385 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27108.37269258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.52997219
PAW double counting = 4320957.67777070 -4320817.94765973
entropy T*S EENTRO = -0.00926738
eigenvalues EBANDS = -2420.22154173
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10246.23987816 eV
energy without entropy = 10246.24914554 energy(sigma->0) = 10246.24296729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2498527E+01 (-0.7381561E+00)
number of electron 201.0000044 magnetization
augmentation part 14.7596509 magnetization
Broyden mixing:
rms(total) = 0.98205E+01 rms(broyden)= 0.98203E+01
rms(prec ) = 0.99056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
2.4976 0.9363 0.7459 0.7459 0.5414 0.5414 0.3849 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27123.49221823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 659.22031076
PAW double counting = 4379422.20867417 -4379282.41629986
entropy T*S EENTRO = -0.00930138
eigenvalues EBANDS = -2403.35605662
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10248.73840552 eV
energy without entropy = 10248.74770691 energy(sigma->0) = 10248.74150598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2026522E+01 (-0.1036133E+01)
number of electron 201.0000085 magnetization
augmentation part 15.1282572 magnetization
Broyden mixing:
rms(total) = 0.75508E+01 rms(broyden)= 0.75504E+01
rms(prec ) = 0.76857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8163
2.4902 1.1586 1.1586 0.7697 0.6874 0.6874 0.3889 0.3006 0.3006 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27118.81933436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.70933215
PAW double counting = 4543242.61336327 -4543102.17847304
entropy T*S EENTRO = -0.01926559
eigenvalues EBANDS = -2406.12399160
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10250.76492752 eV
energy without entropy = 10250.78419311 energy(sigma->0) = 10250.77134938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2947817E+01 (-0.1494999E+01)
number of electron 201.0000080 magnetization
augmentation part 14.8339498 magnetization
Broyden mixing:
rms(total) = 0.59376E+01 rms(broyden)= 0.59360E+01
rms(prec ) = 0.60017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.4389 1.4004 1.4004 0.6930 0.6930 0.6928 0.3701 0.3701 0.2683 0.2683
0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27110.19422905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.32051291
PAW double counting = 4788678.47294083 -4788537.09414334
entropy T*S EENTRO = -0.03183233
eigenvalues EBANDS = -2412.34380128
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10253.71274444 eV
energy without entropy = 10253.74457676 energy(sigma->0) = 10253.72335521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1451884E+01 (-0.3789087E+00)
number of electron 201.0000069 magnetization
augmentation part 14.7284464 magnetization
Broyden mixing:
rms(total) = 0.25923E+01 rms(broyden)= 0.25918E+01
rms(prec ) = 0.26502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
2.9738 1.6324 1.6324 0.7007 0.7007 0.7059 0.5208 0.5208 0.3641 0.2741
0.2741 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27114.20487123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.04757431
PAW double counting = 4934734.78104165 -4934592.94765095
entropy T*S EENTRO = -0.03913272
eigenvalues EBANDS = -2407.05562978
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10255.16462797 eV
energy without entropy = 10255.20376069 energy(sigma->0) = 10255.17767221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1210269E+01 (-0.1140722E+01)
number of electron 201.0000057 magnetization
augmentation part 13.6615096 magnetization
Broyden mixing:
rms(total) = 0.23564E+01 rms(broyden)= 0.23540E+01
rms(prec ) = 0.28984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8361
2.8578 1.6710 1.6710 0.8462 0.7146 0.7146 0.5273 0.5273 0.3215 0.3215
0.2492 0.2492 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27141.05487430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 659.11107535
PAW double counting = 5225365.34604564 -5225222.41006515
entropy T*S EENTRO = -0.02453770
eigenvalues EBANDS = -2383.59658137
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10253.95435915 eV
energy without entropy = 10253.97889685 energy(sigma->0) = 10253.96253838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2016929E+01 (-0.1353344E+01)
number of electron 201.0000054 magnetization
augmentation part 14.4166498 magnetization
Broyden mixing:
rms(total) = 0.13553E+01 rms(broyden)= 0.13534E+01
rms(prec ) = 0.14205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8114
3.0064 1.3601 1.2778 1.2778 0.7355 0.7355 0.6692 0.5364 0.4444 0.3160
0.3160 0.2417 0.2417 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27128.86551419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.26838870
PAW double counting = 5210010.33675823 -5209867.27846397
entropy T*S EENTRO = -0.02988543
eigenvalues EBANDS = -2393.04329157
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10255.97128846 eV
energy without entropy = 10256.00117389 energy(sigma->0) = 10255.98125027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4739762E+00 (-0.6407644E+00)
number of electron 201.0000067 magnetization
augmentation part 13.8287518 magnetization
Broyden mixing:
rms(total) = 0.19458E+01 rms(broyden)= 0.19450E+01
rms(prec ) = 0.21033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7811
3.0797 1.4613 1.2647 1.2647 0.7524 0.7524 0.6952 0.4735 0.4735 0.3272
0.3272 0.2492 0.2492 0.2124 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27154.33892017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.83910521
PAW double counting = 5222620.93184628 -5222477.48619338
entropy T*S EENTRO = -0.03173587
eigenvalues EBANDS = -2369.00008651
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10255.49731225 eV
energy without entropy = 10255.52904812 energy(sigma->0) = 10255.50789087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.3225601E+00 (-0.4500896E-01)
number of electron 201.0000069 magnetization
augmentation part 13.9406034 magnetization
Broyden mixing:
rms(total) = 0.15416E+01 rms(broyden)= 0.15416E+01
rms(prec ) = 0.16693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
3.1508 1.3792 1.3134 1.3134 0.7764 0.7764 0.6101 0.6101 0.3269 0.3269
0.3983 0.3116 0.3116 0.2411 0.2411 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27148.57610732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.75445007
PAW double counting = 5204326.39758463 -5204182.93060207
entropy T*S EENTRO = -0.03565634
eigenvalues EBANDS = -2374.37309335
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10255.81987231 eV
energy without entropy = 10255.85552865 energy(sigma->0) = 10255.83175776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6332379E-01 (-0.2603655E-01)
number of electron 201.0000069 magnetization
augmentation part 13.9649310 magnetization
Broyden mixing:
rms(total) = 0.14555E+01 rms(broyden)= 0.14555E+01
rms(prec ) = 0.15783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
3.1601 1.5504 1.5504 1.2617 0.8566 0.8566 0.5914 0.5914 0.5812 0.5812
0.4080 0.3093 0.3093 0.2554 0.2554 0.2177 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27151.26088713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.66544014
PAW double counting = 5200225.57972577 -5200082.07227344
entropy T*S EENTRO = -0.02789995
eigenvalues EBANDS = -2371.58420599
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10255.88319610 eV
energy without entropy = 10255.91109605 energy(sigma->0) = 10255.89249609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3702368E+00 (-0.1265604E+00)
number of electron 201.0000059 magnetization
augmentation part 14.3170098 magnetization
Broyden mixing:
rms(total) = 0.56836E+00 rms(broyden)= 0.56691E+00
rms(prec ) = 0.62912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
3.3476 1.7322 1.7322 1.0449 1.0449 0.8321 0.7238 0.7238 0.5421 0.5421
0.4910 0.3319 0.2985 0.2985 0.2356 0.2356 0.2107 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27141.58199373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.31786561
PAW double counting = 5148065.84746480 -5147922.38933800
entropy T*S EENTRO = -0.02815440
eigenvalues EBANDS = -2380.49570805
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.25343291 eV
energy without entropy = 10256.28158731 energy(sigma->0) = 10256.26281771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.9531497E-02 (-0.6785087E-01)
number of electron 201.0000061 magnetization
augmentation part 14.3368197 magnetization
Broyden mixing:
rms(total) = 0.62855E+00 rms(broyden)= 0.62791E+00
rms(prec ) = 0.67919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
3.1764 1.7591 1.7591 1.2108 1.2108 0.9688 0.7287 0.7287 0.5185 0.5185
0.4913 0.4913 0.3164 0.3164 0.2549 0.2549 0.2376 0.2026 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27140.72758768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.25869875
PAW double counting = 5141217.99377298 -5141074.44381613
entropy T*S EENTRO = -0.03424718
eigenvalues EBANDS = -2381.36715302
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.26296441 eV
energy without entropy = 10256.29721159 energy(sigma->0) = 10256.27438013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2013572E-01 (-0.3039542E-01)
number of electron 201.0000061 magnetization
augmentation part 14.3869304 magnetization
Broyden mixing:
rms(total) = 0.43650E+00 rms(broyden)= 0.43629E+00
rms(prec ) = 0.50988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
3.1493 1.8134 1.6814 1.6814 1.1250 0.9100 0.7525 0.7525 0.5827 0.5827
0.5064 0.5064 0.3748 0.3100 0.3100 0.2493 0.2493 0.2345 0.2040 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27139.62075268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.20876405
PAW double counting = 5115316.05935478 -5115172.47843276
entropy T*S EENTRO = -0.02262701
eigenvalues EBANDS = -2382.48677439
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.24282868 eV
energy without entropy = 10256.26545569 energy(sigma->0) = 10256.25037102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6933492E-01 (-0.3089387E-01)
number of electron 201.0000063 magnetization
augmentation part 14.2758464 magnetization
Broyden mixing:
rms(total) = 0.17969E+00 rms(broyden)= 0.17822E+00
rms(prec ) = 0.18979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
3.0920 1.9506 1.6356 1.6356 1.1322 1.0451 0.7617 0.7617 0.5650 0.5650
0.5163 0.5163 0.3989 0.3012 0.3012 0.3178 0.2468 0.2468 0.2279 0.2048
0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27140.53151173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.30753783
PAW double counting = 5108624.84869420 -5108481.20619332
entropy T*S EENTRO = -0.04612157
eigenvalues EBANDS = -2381.64353850
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31216360 eV
energy without entropy = 10256.35828517 energy(sigma->0) = 10256.32753746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3554912E-01 (-0.2451541E-01)
number of electron 201.0000060 magnetization
augmentation part 14.3461194 magnetization
Broyden mixing:
rms(total) = 0.33975E+00 rms(broyden)= 0.33905E+00
rms(prec ) = 0.41850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
3.2292 1.7980 1.5821 1.5821 1.4759 1.0017 0.7823 0.7823 0.6374 0.6374
0.5345 0.5345 0.4102 0.4102 0.3109 0.3109 0.2536 0.2536 0.2262 0.1761
0.2030 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27139.90062400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.25450272
PAW double counting = 5101628.37158928 -5101484.70482063
entropy T*S EENTRO = -0.02843101
eigenvalues EBANDS = -2382.29889857
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.27661448 eV
energy without entropy = 10256.30504549 energy(sigma->0) = 10256.28609148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.3775079E-01 (-0.8668299E-02)
number of electron 201.0000063 magnetization
augmentation part 14.3032713 magnetization
Broyden mixing:
rms(total) = 0.24939E+00 rms(broyden)= 0.24915E+00
rms(prec ) = 0.26567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
3.1862 1.9453 1.9453 1.6008 1.6008 0.7763 0.7763 0.7394 0.7394 0.6860
0.6860 0.5543 0.5221 0.5221 0.4006 0.3099 0.3099 0.2517 0.2517 0.2293
0.1760 0.1971 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27139.52279366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.28979952
PAW double counting = 5100613.30629445 -5100469.61694096
entropy T*S EENTRO = -0.04342669
eigenvalues EBANDS = -2382.68186410
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31436526 eV
energy without entropy = 10256.35779195 energy(sigma->0) = 10256.32884083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4205073E-02 (-0.1800129E-02)
number of electron 201.0000063 magnetization
augmentation part 14.2630666 magnetization
Broyden mixing:
rms(total) = 0.87097E-01 rms(broyden)= 0.86844E-01
rms(prec ) = 0.93093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
3.3265 2.1740 2.1740 1.5956 1.5956 0.9084 0.9084 0.7662 0.7662 0.8503
0.5888 0.5888 0.5369 0.5369 0.4275 0.3881 0.3098 0.3098 0.2520 0.2520
0.2288 0.1761 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27140.02994786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.33242213
PAW double counting = 5109161.88533205 -5109018.18228795
entropy T*S EENTRO = -0.04542766
eigenvalues EBANDS = -2382.22481706
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31857034 eV
energy without entropy = 10256.36399799 energy(sigma->0) = 10256.33371289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3980566E-03 (-0.3592034E-03)
number of electron 201.0000063 magnetization
augmentation part 14.2602875 magnetization
Broyden mixing:
rms(total) = 0.67540E-01 rms(broyden)= 0.67527E-01
rms(prec ) = 0.75853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
3.4394 2.3828 2.3828 1.6111 1.6111 1.0530 0.9270 0.9270 0.7690 0.7690
0.6030 0.6030 0.5535 0.5535 0.4681 0.4681 0.3925 0.3098 0.3098 0.2520
0.2520 0.2288 0.1761 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27139.96904859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.34150914
PAW double counting = 5110049.72903994 -5109906.01348867
entropy T*S EENTRO = -0.04509355
eigenvalues EBANDS = -2382.30804267
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31817228 eV
energy without entropy = 10256.36326584 energy(sigma->0) = 10256.33320347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7451521E-03 (-0.2205559E-03)
number of electron 201.0000064 magnetization
augmentation part 14.2600880 magnetization
Broyden mixing:
rms(total) = 0.57401E-01 rms(broyden)= 0.57382E-01
rms(prec ) = 0.59451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
3.5277 2.3255 2.3255 1.6268 1.6268 0.9717 0.9717 0.7709 0.7709 0.8827
0.8827 0.6157 0.6157 0.5255 0.5255 0.4243 0.4243 0.3711 0.3099 0.3099
0.2520 0.2520 0.2288 0.1761 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27139.48072768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.33206618
PAW double counting = 5110047.71477281 -5109903.99205453
entropy T*S EENTRO = -0.04575230
eigenvalues EBANDS = -2382.79268372
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31891743 eV
energy without entropy = 10256.36466974 energy(sigma->0) = 10256.33416820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2673781E-03 (-0.1098176E-03)
number of electron 201.0000063 magnetization
augmentation part 14.2643225 magnetization
Broyden mixing:
rms(total) = 0.49887E-01 rms(broyden)= 0.49874E-01
rms(prec ) = 0.54492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8608
3.4625 2.4069 2.4069 1.6330 1.6330 1.1988 1.1988 0.8966 0.8966 0.7695
0.7695 0.6134 0.6134 0.5381 0.5381 0.5527 0.4190 0.4190 0.3098 0.3098
0.3512 0.2520 0.2520 0.2288 0.1761 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27139.20512867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.32667076
PAW double counting = 5110290.23494037 -5110146.50943270
entropy T*S EENTRO = -0.04596163
eigenvalues EBANDS = -2383.06573476
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31865005 eV
energy without entropy = 10256.36461169 energy(sigma->0) = 10256.33397060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.3108960E-03 (-0.5062317E-04)
number of electron 201.0000064 magnetization
augmentation part 14.2611899 magnetization
Broyden mixing:
rms(total) = 0.22485E-01 rms(broyden)= 0.22471E-01
rms(prec ) = 0.24935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
3.5874 2.4686 2.4686 1.6037 1.6037 1.5279 1.5279 0.9516 0.9516 0.7691
0.7691 0.6111 0.6111 0.6394 0.6394 0.5258 0.5258 0.4271 0.4175 0.3098
0.3098 0.3432 0.2520 0.2520 0.2288 0.1761 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27139.16432409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.32547217
PAW double counting = 5111863.13068947 -5111719.40534591
entropy T*S EENTRO = -0.04631977
eigenvalues EBANDS = -2383.10450762
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31896095 eV
energy without entropy = 10256.36528072 energy(sigma->0) = 10256.33440087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5450007E-04 (-0.2722527E-04)
number of electron 201.0000064 magnetization
augmentation part 14.2595506 magnetization
Broyden mixing:
rms(total) = 0.12293E-01 rms(broyden)= 0.12266E-01
rms(prec ) = 0.12605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
3.6107 2.5990 2.5990 2.0424 1.6271 1.6271 1.2530 1.2530 0.7698 0.7698
0.8200 0.8200 0.6089 0.6089 0.6402 0.5667 0.5319 0.5319 0.4222 0.4222
0.3098 0.3098 0.3473 0.2520 0.2520 0.2288 0.1761 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27139.03308545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.32190858
PAW double counting = 5113145.79300712 -5113002.06654529
entropy T*S EENTRO = -0.04667664
eigenvalues EBANDS = -2383.23299857
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31890645 eV
energy without entropy = 10256.36558309 energy(sigma->0) = 10256.33446533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1417464E-03 (-0.6164286E-04)
number of electron 201.0000064 magnetization
augmentation part 14.2575433 magnetization
Broyden mixing:
rms(total) = 0.15629E-01 rms(broyden)= 0.15576E-01
rms(prec ) = 0.18943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
3.5760 2.6732 2.6732 1.6336 1.6336 1.6654 1.6654 0.7694 0.7694 0.9728
0.9465 0.8547 0.8547 0.6080 0.6080 0.5381 0.5381 0.4977 0.4977 0.4216
0.4216 0.3098 0.3098 0.3437 0.2520 0.2520 0.2288 0.1761 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27138.93886259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.31967182
PAW double counting = 5113108.10774887 -5112964.38222828
entropy T*S EENTRO = -0.04718681
eigenvalues EBANDS = -2383.32367500
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31876470 eV
energy without entropy = 10256.36595151 energy(sigma->0) = 10256.33449364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.8198898E-04 (-0.5476316E-04)
number of electron 201.0000064 magnetization
augmentation part 14.2610816 magnetization
Broyden mixing:
rms(total) = 0.90555E-02 rms(broyden)= 0.90172E-02
rms(prec ) = 0.93358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
3.4692 2.3961 2.3961 2.3837 1.6232 1.6232 1.5692 1.3063 0.9696 0.9696
0.7694 0.7694 0.7798 0.7798 0.6088 0.6088 0.5310 0.5310 0.5231 0.4590
0.4102 0.4102 0.3098 0.3098 0.3441 0.2520 0.2520 0.2288 0.1761 0.1983
0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27138.94055193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.31730218
PAW double counting = 5112784.85069503 -5112641.12613167
entropy T*S EENTRO = -0.04665785
eigenvalues EBANDS = -2383.31910575
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31884669 eV
energy without entropy = 10256.36550455 energy(sigma->0) = 10256.33439931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4279148E-04 (-0.3439608E-05)
number of electron 201.0000064 magnetization
augmentation part 14.2624667 magnetization
Broyden mixing:
rms(total) = 0.62604E-02 rms(broyden)= 0.62523E-02
rms(prec ) = 0.76463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
3.5908 2.6680 2.3434 2.3434 1.6310 1.6310 1.7877 1.2202 1.0544 1.0544
0.7695 0.7695 0.8370 0.8370 0.6093 0.6093 0.5791 0.5384 0.5384 0.4971
0.4971 0.4130 0.4130 0.3098 0.3098 0.3447 0.2520 0.2520 0.2288 0.1761
0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27138.87015508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.31558673
PAW double counting = 5112300.18713987 -5112156.46304465
entropy T*S EENTRO = -0.04667222
eigenvalues EBANDS = -2383.38734743
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31880390 eV
energy without entropy = 10256.36547612 energy(sigma->0) = 10256.33436131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1940876E-04 (-0.6890926E-05)
number of electron 201.0000064 magnetization
augmentation part 14.2606049 magnetization
Broyden mixing:
rms(total) = 0.26760E-02 rms(broyden)= 0.26558E-02
rms(prec ) = 0.28013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
3.2041 3.2041 2.3722 2.3722 1.9508 1.6322 1.6322 1.4228 1.0296 0.7695
0.7695 0.8601 0.8601 0.8840 0.8840 0.6089 0.6089 0.5350 0.5350 0.5578
0.5578 0.4666 0.4117 0.4117 0.3098 0.3098 0.3446 0.2520 0.2520 0.2288
0.1761 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27138.89552297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.31715626
PAW double counting = 5112380.26374687 -5112236.53929651
entropy T*S EENTRO = -0.04682548
eigenvalues EBANDS = -2383.36373156
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31882331 eV
energy without entropy = 10256.36564879 energy(sigma->0) = 10256.33443180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2638437E-05 (-0.5208517E-06)
number of electron 201.0000064 magnetization
augmentation part 14.2606049 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 26460.94636361
-Hartree energ DENC = -27138.90830200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 658.31785165
PAW double counting = 5112314.94984101 -5112171.22595834
entropy T*S EENTRO = -0.04679076
eigenvalues EBANDS = -2383.35111758
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10256.31882067 eV
energy without entropy = 10256.36561143 energy(sigma->0) = 10256.33441759
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -88.2582 2 -87.8056 3 -89.4935 4 -99.8156 5-141.0424
6 -87.7741 7 -88.5466 8 -89.8192 9 -98.8229 10-141.4848
11-101.1377 12 -89.4635 13 -74.1879 14 -91.8295 15 -73.1060
16 -74.7243 17 -75.8855 18 -74.4438 19 -78.2067 20 -72.9033
21 -79.5365 22 -81.9105 23 -75.2647 24 -73.5396 25-102.2220
26 -72.8043 27 -74.1830 28 -74.3023 29 -82.8322 30 -74.0376
31 -78.1602 32-158.5433 33 -89.8972 34 -72.7163 35 -75.0471
36-101.6040 37-158.7286 38-133.7099 39 -33.9227
E-fermi : 1.8703 XC(G=0): -7.8001 alpha+bet : -7.6464
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -81.1034 2.00000
2 -80.3953 2.00000
3 -79.8873 2.00000
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90 0.7319 2.00000
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92 0.8200 2.00000
93 0.9775 2.00000
94 1.0594 2.00000
95 1.1218 2.00000
96 1.2087 2.00003
97 1.3348 2.00101
98 1.4802 2.01871
99 1.5726 2.05633
100 1.7786 1.69255
101 1.8485 1.18307
102 1.9953 0.13797
103 2.0850 -0.06238
104 2.1405 -0.06679
105 2.1961 -0.04346
106 2.3858 -0.00163
107 2.4900 -0.00011
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112 3.0751 -0.00000
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116 3.4832 -0.00000
117 3.9073 -0.00000
118 4.5159 -0.00000
119 4.7870 -0.00000
120 4.9236 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -81.1065 2.00000
2 -80.3964 2.00000
3 -79.8901 2.00000
4 -75.7343 2.00000
5 -52.1882 2.00000
6 -48.2799 2.00000
7 -35.0235 2.00000
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11 -27.5999 2.00000
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35 -12.3307 2.00000
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70 -2.2722 2.00000
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80 -0.4803 2.00000
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85 0.1289 2.00000
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88 0.5204 2.00000
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92 0.8256 2.00000
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94 1.0583 2.00000
95 1.1292 2.00000
96 1.2119 2.00003
97 1.3216 2.00073
98 1.4500 2.01137
99 1.5877 2.06259
100 1.8021 1.54103
101 1.8434 1.22519
102 1.8775 0.93868
103 1.9747 0.23611
104 2.0607 -0.03879
105 2.1694 -0.05568
106 2.3577 -0.00305
107 2.6113 -0.00000
108 2.6689 -0.00000
109 2.7643 -0.00000
110 2.8858 -0.00000
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112 3.1012 -0.00000
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116 3.5212 -0.00000
117 3.9636 -0.00000
118 4.3195 -0.00000
119 4.6987 -0.00000
120 4.8510 -0.00000
k-point 3 : 0.0000 0.0000 0.2500
band No. band energies occupation
1 -81.1060 2.00000
2 -80.3974 2.00000
3 -79.8902 2.00000
4 -75.7349 2.00000
5 -52.1882 2.00000
6 -48.2802 2.00000
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63 -3.3391 2.00000
64 -3.2109 2.00000
65 -3.1628 2.00000
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94 0.9990 2.00000
95 1.0801 2.00000
96 1.2204 2.00004
97 1.2453 2.00009
98 1.5281 2.03618
99 1.6354 2.07007
100 1.8039 1.52858
101 1.8572 1.11050
102 1.9642 0.29419
103 2.0434 -0.01001
104 2.1490 -0.06400
105 2.2435 -0.02402
106 2.4690 -0.00019
107 2.5126 -0.00005
108 2.5712 -0.00001
109 2.6440 -0.00000
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119 4.7322 -0.00000
120 4.9834 -0.00000
k-point 4 : 0.5000 0.0000 0.2500
band No. band energies occupation
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3 -79.8877 2.00000
4 -75.7310 2.00000
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96 1.2249 2.00005
97 1.2545 2.00012
98 1.4824 2.01934
99 1.6703 2.05023
100 1.7933 1.60112
101 1.8978 0.76938
102 1.9533 0.36020
103 2.0393 -0.00145
104 2.1379 -0.06753
105 2.2084 -0.03793
106 2.3495 -0.00363
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k-point 5 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -79.8907 2.00000
4 -75.7360 2.00000
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93 0.8173 2.00000
94 0.8782 2.00000
95 0.9928 2.00000
96 1.1458 2.00000
97 1.2202 2.00004
98 1.3961 2.00404
99 1.6116 2.06960
100 1.8121 1.47024
101 1.8378 1.27033
102 1.9012 0.74147
103 2.0163 0.05991
104 2.0590 -0.03656
105 2.2121 -0.03628
106 2.2777 -0.01415
107 2.3411 -0.00433
108 2.5122 -0.00006
109 2.5523 -0.00002
110 2.5846 -0.00001
111 2.9231 -0.00000
112 3.0399 -0.00000
113 3.1090 -0.00000
114 3.2039 -0.00000
115 3.3927 -0.00000
116 3.6337 -0.00000
117 4.0432 -0.00000
118 4.1618 -0.00000
119 4.8045 -0.00000
120 4.9971 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -81.1056 2.00000
2 -80.3981 2.00000
3 -79.8904 2.00000
4 -75.7351 2.00000
5 -52.1884 2.00000
6 -48.2802 2.00000
7 -35.0185 2.00000
8 -30.7072 2.00000
9 -30.4132 2.00000
10 -30.2756 2.00000
11 -27.5892 2.00000
12 -25.9122 2.00000
13 -23.4450 2.00000
14 -21.7400 2.00000
15 -20.9317 2.00000
16 -20.7156 2.00000
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18 -19.1100 2.00000
19 -19.0199 2.00000
20 -18.0545 2.00000
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30 -14.2490 2.00000
31 -14.1054 2.00000
32 -13.7946 2.00000
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34 -13.0404 2.00000
35 -12.2827 2.00000
36 -11.8399 2.00000
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57 -4.0930 2.00000
58 -3.9655 2.00000
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60 -3.8151 2.00000
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62 -3.5413 2.00000
63 -3.3694 2.00000
64 -3.2706 2.00000
65 -3.1999 2.00000
66 -3.0061 2.00000
67 -2.8624 2.00000
68 -2.7811 2.00000
69 -2.6073 2.00000
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74 -1.3239 2.00000
75 -1.2720 2.00000
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78 -0.7739 2.00000
79 -0.5929 2.00000
80 -0.4998 2.00000
81 -0.3778 2.00000
82 -0.2522 2.00000
83 -0.2252 2.00000
84 -0.0811 2.00000
85 0.0552 2.00000
86 0.1069 2.00000
87 0.2071 2.00000
88 0.3973 2.00000
89 0.4275 2.00000
90 0.6014 2.00000
91 0.7083 2.00000
92 0.7531 2.00000
93 0.8599 2.00000
94 0.9008 2.00000
95 1.1271 2.00000
96 1.1617 2.00001
97 1.2461 2.00009
98 1.3446 2.00128
99 1.5397 2.04128
100 1.8436 1.22372
101 1.8949 0.79303
102 1.9499 0.38193
103 2.0188 0.05210
104 2.0509 -0.02396
105 2.1804 -0.05071
106 2.2385 -0.02579
107 2.3041 -0.00892
108 2.3484 -0.00372
109 2.5140 -0.00005
110 2.5660 -0.00001
111 2.9437 -0.00000
112 3.0412 -0.00000
113 3.1014 -0.00000
114 3.1985 -0.00000
115 3.3750 -0.00000
116 3.8555 -0.00000
117 4.0703 -0.00000
118 4.1767 -0.00000
119 4.7416 -0.00000
120 4.9696 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.189 26.774 -0.025 0.006 0.039 -0.044 0.012 0.072
26.774 37.361 -0.034 0.009 0.054 -0.061 0.017 0.100
-0.025 -0.034 4.386 0.012 -0.035 8.173 0.021 -0.064
0.006 0.009 0.012 4.327 -0.004 0.021 8.066 -0.008
0.039 0.054 -0.035 -0.004 4.350 -0.064 -0.008 8.107
-0.044 -0.061 8.173 0.021 -0.064 15.241 0.038 -0.116
0.012 0.017 0.021 8.066 -0.008 0.038 15.045 -0.014
0.072 0.100 -0.064 -0.008 8.107 -0.116 -0.014 15.120
total augmentation occupancy for first ion, spin component: 1
21.619 -12.443 -4.420 0.463 4.600 1.717 -0.229 -1.884
-12.443 7.576 2.554 -0.381 -2.872 -1.107 0.159 1.246
-4.420 2.554 11.999 2.401 -3.158 -4.187 -0.969 1.179
0.463 -0.381 2.401 5.271 0.535 -0.975 -1.536 -0.217
4.600 -2.872 -3.158 0.535 7.336 1.152 -0.226 -2.353
1.717 -1.107 -4.187 -0.975 1.152 1.626 0.401 -0.513
-0.229 0.159 -0.969 -1.536 -0.226 0.401 0.480 0.075
-1.884 1.246 1.179 -0.217 -2.353 -0.513 0.075 0.838
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 220.12430 220.12430 220.12430
Ewald 18580.18214-15488.94033 23369.67195 1191.67780 3549.66203 2244.26066
Hartree 21083.49610-16968.01766 23023.79067 -1046.26011 -499.62792 -24.88341
E(xc) -979.06245 -983.99359 -982.32061 -1.67103 -2.10054 0.31616
Local -41591.37082 36258.89538-45485.56513 2449.39136 1323.81264 -109.03435
n-local -25.18097 41.09332 14.75539 11.09183 39.28391 8.35316
augment 93.57819 105.35210 89.51527 7.61418 0.79539 -13.82999
Kinetic 4125.21035 4126.06109 4145.89521 -12.38091 -30.97395 6.34804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1506.9768442 7310.5746240 4395.8670357 2599.4631131 4380.8515632 2111.5302716
in kB 3850.1525053 18677.6773058 11230.9346658 6641.3292649 11192.5718607 5394.7169768
external PRESSURE = 11252.9214923 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+03 0.441E+03 0.460E+01 -.106E+03 -.466E+03 -.932E+01 -.358E+02 0.552E+02 0.683E+01 -.183E-02 -.591E-02 -.257E-03
-.399E+02 -.523E+03 0.294E+03 0.423E+02 0.531E+03 -.265E+03 -.210E+02 -.401E+02 -.128E+03 -.126E-02 0.620E-02 -.638E-04
0.139E+03 -.424E+03 0.335E+02 -.138E+03 0.423E+03 -.335E+02 -.483E+01 0.171E+01 -.900E+00 0.335E-03 0.603E-02 -.187E-04
-.840E+01 0.461E+03 -.170E+03 -.391E+02 -.450E+03 0.283E+03 -.310E+02 -.367E+02 0.606E+02 0.291E-03 -.495E-02 -.130E-03
-.274E+03 -.139E+03 -.178E+03 0.571E+03 0.152E+04 -.749E+02 -.117E+02 -.301E+02 0.862E+01 0.253E-02 -.257E-02 0.105E-03
-.157E+03 0.590E+03 -.997E+01 0.154E+03 -.591E+03 0.923E+01 0.273E+01 -.140E-01 0.281E+01 0.124E-03 -.501E-02 -.260E-03
0.104E+03 -.449E+03 0.642E+02 -.103E+03 0.446E+03 -.643E+02 -.117E+00 0.122E+02 -.139E+02 0.521E-02 0.677E-02 -.319E-02
0.118E+00 0.712E+02 0.727E+01 -.441E+00 -.700E+02 -.833E+01 0.769E+00 -.189E+01 0.172E+01 0.281E-02 -.134E-02 -.809E-05
0.345E+02 -.671E+01 -.127E+03 0.625E+03 0.351E+03 0.123E+04 0.312E+02 0.117E+03 0.665E+02 -.710E-03 -.365E-02 -.118E-03
-.259E+03 0.797E+02 -.249E+03 -.227E+02 -.147E+04 0.502E+03 0.323E+01 0.521E+02 0.228E+02 0.279E-02 -.343E-02 0.132E-03
-.845E+02 0.550E+03 0.104E+03 0.142E+03 -.565E+03 -.215E+03 0.214E+01 -.733E+02 -.562E+02 -.286E-03 -.487E-02 0.374E-04
0.664E+02 0.356E+03 -.168E+02 -.685E+02 -.355E+03 0.178E+02 0.535E+01 -.540E+01 -.274E+01 -.151E-02 -.443E-03 0.530E-03
-.548E+02 0.910E+03 0.522E+02 0.505E+02 -.917E+03 -.430E+02 0.632E+01 0.640E+01 -.136E+02 0.488E-03 -.719E-02 0.131E-02
-.311E+03 0.995E+03 -.529E+03 0.600E+03 -.100E+04 0.804E+03 -.706E+02 -.572E+01 -.808E+02 0.409E-02 -.876E-02 0.163E-02
-.183E+03 -.895E+03 0.508E+02 0.184E+03 0.899E+03 -.558E+02 -.459E+00 -.451E+01 0.599E+01 0.250E-03 0.644E-02 0.456E-04
-.146E+03 -.933E+03 -.117E+03 0.173E+03 0.979E+03 0.266E+03 -.728E+01 -.129E+02 -.484E+02 -.212E-02 0.909E-02 0.242E-03
-.916E+02 -.475E+03 -.145E+03 0.144E+03 0.438E+03 0.189E+03 -.411E+02 0.251E+02 -.344E+02 0.119E-02 0.177E-01 0.380E-02
0.474E+03 -.562E+03 -.571E+02 -.559E+03 0.602E+03 0.844E+02 0.302E+02 -.136E+02 -.175E+02 0.397E-03 0.153E-02 -.163E-02
-.291E+03 0.618E+03 0.307E+03 0.305E+03 -.663E+03 -.390E+03 -.746E+01 0.300E+02 0.507E+02 0.412E-02 -.725E-02 -.997E-03
-.893E+02 -.249E+03 -.255E+02 0.956E+02 0.249E+03 0.264E+02 -.840E+01 -.433E+00 -.138E+01 -.152E-01 -.674E-02 -.289E-02
0.314E+03 0.110E+02 -.803E+02 -.384E+03 0.934E+02 0.153E+03 0.400E+02 -.614E+02 -.460E+02 -.335E-02 -.339E-02 0.803E-03
-.561E+02 0.643E+03 0.175E+03 0.135E+03 -.706E+03 -.240E+03 -.450E+02 0.228E+02 0.317E+02 -.186E-02 -.748E-02 -.849E-03
0.172E+03 -.146E+03 -.859E+02 -.130E+03 0.186E+03 0.689E+02 -.293E+02 -.238E+02 0.183E+02 -.318E-02 -.316E-02 0.640E-03
-.770E+02 -.525E+03 0.315E+02 0.952E+02 0.531E+03 -.516E+02 -.195E+02 -.704E+01 0.230E+02 -.548E-02 0.996E-02 0.533E-02
0.357E+03 -.948E+03 0.512E+03 -.684E+03 0.143E+04 -.140E+04 0.483E+02 -.747E+02 0.150E+03 -.631E-03 0.638E-02 0.423E-03
0.200E+02 0.275E+03 0.695E+01 -.186E+02 -.287E+03 -.958E+01 -.330E+01 0.161E+02 0.392E+01 0.437E-02 0.207E-02 0.358E-03
0.130E+03 0.865E+03 -.513E+02 -.159E+03 -.863E+03 0.409E+02 0.264E+02 -.129E+01 0.125E+02 0.236E-02 -.735E-02 -.323E-03
-.483E+03 -.747E+03 0.562E+02 0.506E+03 0.766E+03 -.565E+02 -.219E+02 -.165E+02 -.240E-01 0.740E-03 0.175E-02 0.256E-03
-.229E+03 0.137E+03 -.185E+03 0.228E+03 -.142E+03 0.220E+03 0.235E+02 0.168E+02 -.210E+01 0.296E-02 -.116E-02 -.328E-02
-.654E+02 0.105E+04 0.116E+02 0.113E+03 -.113E+04 -.229E+02 -.209E+02 0.410E+02 0.633E+01 -.200E-02 -.945E-02 -.144E-03
0.341E+03 -.686E+03 0.740E+02 -.401E+03 0.693E+03 -.728E+02 0.473E+02 -.495E+01 -.834E+00 0.522E-02 0.139E-01 0.973E-03
-.240E+03 -.315E+03 0.338E+03 0.592E+05 0.146E+06 0.105E+06 0.226E+02 -.821E+01 -.401E+02 0.519E-03 -.284E-03 -.207E-02
0.551E+03 0.118E+04 0.293E+03 -.893E+03 -.125E+04 -.553E+03 0.112E+03 0.139E+02 0.868E+02 -.937E-03 -.995E-02 -.209E-02
0.117E+03 -.626E+03 -.144E+03 -.115E+03 0.619E+03 0.152E+03 -.326E+01 0.953E+01 -.358E+01 -.101E-02 0.556E-02 -.154E-03
0.328E+03 0.218E+02 -.303E+03 -.359E+03 -.631E+01 0.320E+03 0.171E+02 -.121E+02 -.119E+01 -.132E-02 -.183E-02 0.103E-02
0.274E+02 -.425E+03 -.357E+03 0.313E+03 -.766E+02 0.124E+04 -.599E+02 0.874E+02 -.154E+03 -.162E-02 0.600E-02 -.368E-02
-.186E+03 -.123E+03 0.558E+03 -.588E+05 -.145E+06 -.106E+06 0.309E+02 -.868E+01 -.467E+02 0.668E-03 -.351E-03 -.257E-02
0.639E+01 -.217E-01 -.132E+02 -.691E+03 -.346E+03 -.116E+04 0.907E+00 -.144E+02 0.256E+01 -.179E-03 -.103E-02 -.698E-05
0.160E+02 -.110E+03 0.242E+01 -.149E+02 0.111E+03 -.229E+01 0.521E+00 0.180E+00 0.897E-01 0.892E-03 0.113E-02 -.514E-04
-----------------------------------------------------------------------------------------------
-.834E+01 -.494E+02 0.131E+03 -.390E-11 -.240E-10 0.540E-12 0.838E+01 0.495E+02 -.131E+03 -.212E-02 -.705E-02 -.713E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.69009 4.10574 2.26920 -24.359780 30.659548 2.111442
0.89041 10.20388 0.88800 -18.577321 -31.923200 -99.215171
5.69641 9.26152 3.55120 -3.412883 1.139360 -0.921530
5.48993 4.50629 2.04313 -78.495137 -24.837252 173.798173
3.91566 5.90447 1.39276 284.961135 1354.760394 -244.793260
5.49399 2.23124 3.67643 -0.076201 -0.369237 2.070302
5.88284 12.63525 3.35724 0.896086 9.765753 -13.929475
5.56532 16.26793 1.13066 0.447919 -0.697310 0.655252
6.01498 5.73846 1.40387 690.244413 461.119504 1173.508730
3.83663 5.52588 1.46304 -278.675167 -1338.402279 276.176316
5.89452 4.44225 1.13657 59.703185 -88.582422 -167.308422
1.87572 0.39319 3.26386 3.268483 -4.398717 -1.727197
4.89557 2.25126 1.24979 2.029104 -0.407511 -4.318681
2.57311 4.77056 1.48875 217.640349 -11.190627 194.221532
2.29170 9.01241 3.16873 0.468775 0.173972 0.962218
1.07593 10.50982 1.85136 20.334791 33.491396 100.169777
6.41178 11.18886 0.88379 11.738097 -11.755725 10.323705
1.15756 7.07039 0.14283 -55.219426 25.647354 9.754654
4.13254 4.98714 0.32872 6.290295 -15.483262 -32.722099
7.68818 14.96321 2.98212 -2.145832 0.277876 -0.484111
7.56706 6.00630 3.65175 -29.158106 42.926988 26.382973
8.03423 5.38807 3.09320 33.450932 -40.115003 -33.470768
6.97262 6.47315 0.85894 12.912728 15.954470 1.356785
6.98197 13.10993 2.14215 -1.332465 -0.404746 2.886662
7.71856 8.57609 3.82021 -278.859431 410.204712 -733.369604
2.98172 16.63829 2.57318 -1.823508 4.453460 1.293282
4.11313 2.34276 2.86286 -2.528141 0.131158 2.046042
3.55713 7.62542 3.86685 1.508598 2.330600 -0.382199
2.49991 5.92528 0.77960 23.023791 11.819008 32.747117
8.32885 3.11255 2.13542 26.266891 -38.354280 -4.910467
5.62463 11.78522 0.28528 -12.802641 2.136556 0.389216
2.25694 6.63030 3.99050 58977.477149 145374.938925 105591.053504
2.01228 4.70405 1.02895 -229.962649 -55.740766 -173.276700
8.09802 8.37427 1.74381 -0.403348 3.055179 4.625065
1.36610 6.09001 1.65267 -13.588933 3.334306 15.838829
7.89330 8.31955 0.10980 280.158164 -413.941258 728.799534
2.23932 6.58684 3.95893 -58939.427518-145351.698789-105673.590925
5.91543 5.68749 1.23415 -683.671213 -360.811676 -1166.971074
3.54817 11.72483 2.84521 1.698815 0.793543 0.220573
-----------------------------------------------------------------------------------
total drift: 0.043908 0.032317 -0.036708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 10256.3188206716 eV
energy without entropy= 10256.3656114303 energy(sigma->0) = 10256.33441759
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.0 %
volume of typ 2: 6.2 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.816 1.441 0.825 3.082
2 0.986 1.496 0.804 3.286
3 0.981 0.468 0.022 1.472
4 0.920 1.782 1.005 3.707
5 0.659 1.644 2.141 4.444
6 0.804 0.750 0.194 1.747
7 0.757 0.910 0.355 2.023
8 0.979 0.364 0.004 1.347
9 1.301 2.252 1.213 4.766
10 0.670 1.844 2.755 5.269
11 0.960 1.888 1.178 4.026
12 0.947 0.411 0.016 1.373
13 1.325 2.669 0.007 4.001
14 1.378 3.717 0.348 5.442
15 1.329 2.561 0.002 3.893
16 1.370 3.357 0.031 4.757
17 1.297 2.860 0.053 4.209
18 1.337 3.269 0.052 4.659
19 1.309 3.186 0.058 4.552
20 1.329 2.515 0.001 3.845
21 1.319 3.171 0.140 4.630
22 1.286 3.239 0.138 4.663
23 1.332 3.018 0.028 4.378
24 1.310 2.675 0.006 3.990
25 1.524 3.872 0.309 5.705
26 1.307 2.584 0.001 3.892
27 1.299 2.768 0.009 4.076
28 1.296 2.796 0.009 4.101
29 1.384 3.507 0.165 5.057
30 1.304 3.150 0.021 4.475
31 1.279 3.087 0.064 4.429
32 2.383 3.819 0.613 6.816
33 1.413 3.581 0.306 5.299
34 1.310 2.718 0.005 4.033
35 1.353 2.771 0.024 4.147
36 1.530 3.855 0.339 5.725
37 2.538 4.373 0.557 7.468
38 0.501 0.022 0.002 0.525
39 0.097 0.000 0.000 0.098
--------------------------------------------------
tot 47.22 94.39 13.80 155.41
total amount of memory used by VASP MPI-rank0 88015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4009. kBytes
fftplans : 5671. kBytes
grid : 14394. kBytes
one-center: 119. kBytes
wavefun : 33822. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 419.055
User time (sec): 399.750
System time (sec): 19.305
Elapsed time (sec): 421.590
Maximum memory used (kb): 705812.
Average memory used (kb): N/A
Minor page faults: 89425
Major page faults: 6
Voluntary context switches: 8649