vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.18 21:20:47
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 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
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.766 0.415 0.591- 2 1.04 3 1.04
2 0.786 0.437 0.651- 1 1.04
3 0.806 0.422 0.548- 1 1.04
4 0.146 0.519 0.365- 25 1.10
5 0.200 0.614 0.371- 25 1.10
6 0.217 0.527 0.293- 25 1.10
7 0.105 0.553 0.657- 26 1.10
8 0.146 0.642 0.599- 26 1.10
9 0.101 0.558 0.538- 26 1.10
10 0.415 0.435 0.294- 27 1.10
11 0.413 0.345 0.372- 27 1.10
12 0.341 0.414 0.357- 27 1.10
13 0.524 0.275 0.573- 28 1.11
14 0.528 0.349 0.481- 28 1.10
15 0.549 0.388 0.590- 28 1.10
16 0.242 0.693 0.505- 29 1.10
17 0.299 0.669 0.592- 29 1.10
18 0.325 0.659 0.480- 29 1.10
19 0.436 0.621 0.559- 30 1.10
20 0.445 0.558 0.659- 30 1.10
21 0.508 0.553 0.575- 30 1.10
22 0.319 0.449 0.641- 24 1.10
23 0.304 0.380 0.548- 24 1.10
24 0.321 0.448 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.198 0.541 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.133 0.570 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.396 0.413 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.515 0.344 0.552- 15 1.10 14 1.10 13 1.11 36 1.43
29 0.283 0.648 0.526- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.454 0.557 0.587- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.411 0.460 0.534- 35 1.66 36 1.68 30 1.87 24 1.87
32 0.257 0.528 0.527- 33 1.67 34 1.67 24 1.86 29 1.88
33 0.239 0.495 0.423- 25 1.42 32 1.67
34 0.192 0.516 0.595- 26 1.42 32 1.67
35 0.420 0.474 0.425- 27 1.43 31 1.66
36 0.446 0.364 0.567- 28 1.43 31 1.68
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.765802940 0.415243470 0.590967650
0.785519100 0.436767710 0.651039640
0.806151600 0.421901670 0.547676260
0.145992850 0.518881600 0.365180100
0.199828040 0.614274010 0.370616680
0.216865640 0.526989760 0.293062930
0.104961240 0.553272190 0.657126850
0.145945270 0.641749640 0.599129310
0.101214480 0.557915820 0.538214350
0.415205410 0.435153100 0.294314470
0.413157840 0.344620660 0.371856010
0.340750070 0.413749020 0.357153870
0.523609610 0.274573290 0.573264620
0.527777870 0.349328900 0.480618010
0.548672580 0.388256760 0.589890010
0.242345120 0.693259490 0.504787770
0.298936450 0.669303790 0.592492840
0.325042130 0.658504180 0.479554590
0.436383810 0.620730770 0.559043400
0.445114210 0.557942290 0.658903900
0.507921340 0.553088910 0.575419200
0.319013990 0.448619580 0.641459410
0.303806630 0.380478170 0.548009070
0.320828070 0.447646000 0.567951720
0.198381660 0.541394690 0.360669490
0.133476150 0.570077690 0.596680200
0.395828970 0.413361860 0.359395590
0.514945690 0.344326210 0.552042750
0.282926190 0.648196550 0.525560050
0.453670020 0.556953520 0.586519810
0.410507430 0.459763670 0.534481650
0.256943240 0.527817990 0.526545230
0.239008520 0.494907080 0.423215110
0.191718770 0.515563240 0.594527650
0.419947190 0.473820780 0.425445390
0.446055940 0.363892860 0.567094080
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.76580294 0.41524347 0.59096765
0.78551910 0.43676771 0.65103964
0.80615160 0.42190167 0.54767626
0.14599285 0.51888160 0.36518010
0.19982804 0.61427401 0.37061668
0.21686564 0.52698976 0.29306293
0.10496124 0.55327219 0.65712685
0.14594527 0.64174964 0.59912931
0.10121448 0.55791582 0.53821435
0.41520541 0.43515310 0.29431447
0.41315784 0.34462066 0.37185601
0.34075007 0.41374902 0.35715387
0.52360961 0.27457329 0.57326462
0.52777787 0.34932890 0.48061801
0.54867258 0.38825676 0.58989001
0.24234512 0.69325949 0.50478777
0.29893645 0.66930379 0.59249284
0.32504213 0.65850418 0.47955459
0.43638381 0.62073077 0.55904340
0.44511421 0.55794229 0.65890390
0.50792134 0.55308891 0.57541920
0.31901399 0.44861958 0.64145941
0.30380663 0.38047817 0.54800907
0.32082807 0.44764600 0.56795172
0.19838166 0.54139469 0.36066949
0.13347615 0.57007769 0.59668020
0.39582897 0.41336186 0.35939559
0.51494569 0.34432621 0.55204275
0.28292619 0.64819655 0.52556005
0.45367002 0.55695352 0.58651981
0.41050743 0.45976367 0.53448165
0.25694324 0.52781799 0.52654523
0.23900852 0.49490708 0.42321511
0.19171877 0.51556324 0.59452765
0.41994719 0.47382078 0.42544539
0.44605594 0.36389286 0.56709408
position of ions in cartesian coordinates (Angst):
15.31605880 6.22865205 8.86451475
15.71038200 6.55151565 9.76559460
16.12303200 6.32852505 8.21514390
2.91985700 7.78322400 5.47770150
3.99656080 9.21411015 5.55925020
4.33731280 7.90484640 4.39594395
2.09922480 8.29908285 9.85690275
2.91890540 9.62624460 8.98693965
2.02428960 8.36873730 8.07321525
8.30410820 6.52729650 4.41471705
8.26315680 5.16930990 5.57784015
6.81500140 6.20623530 5.35730805
10.47219220 4.11859935 8.59896930
10.55555740 5.23993350 7.20927015
10.97345160 5.82385140 8.84835015
4.84690240 10.39889235 7.57181655
5.97872900 10.03955685 8.88739260
6.50084260 9.87756270 7.19331885
8.72767620 9.31096155 8.38565100
8.90228420 8.36913435 9.88355850
10.15842680 8.29633365 8.63128800
6.38027980 6.72929370 9.62189115
6.07613260 5.70717255 8.22013605
6.41656140 6.71469000 8.51927580
3.96763320 8.12092035 5.41004235
2.66952300 8.55116535 8.95020300
7.91657940 6.20042790 5.39093385
10.29891380 5.16489315 8.28064125
5.65852380 9.72294825 7.88340075
9.07340040 8.35430280 8.79779715
8.21014860 6.89645505 8.01722475
5.13886480 7.91726985 7.89817845
4.78017040 7.42360620 6.34822665
3.83437540 7.73344860 8.91791475
8.39894380 7.10731170 6.38168085
8.92111880 5.45839290 8.50641120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 541224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4068. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2531
Maximum index for augmentation-charges 2258 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.6229822E+03 (-0.2138573E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8154.99462866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02838960
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.02135226
eigenvalues EBANDS = -608.80989172
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.98222270 eV
energy without entropy = 623.00357496 energy(sigma->0) = 622.98934012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5458922E+03 (-0.4937528E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8154.99462866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02838960
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02874275
eigenvalues EBANDS = -1154.75217285
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.09003658 eV
energy without entropy = 77.06129383 energy(sigma->0) = 77.08045566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2253872E+03 (-0.2238994E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8154.99462866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02838960
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02782692
eigenvalues EBANDS = -1380.13849364
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.29720003 eV
energy without entropy = -148.32502696 energy(sigma->0) = -148.30647567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2099258E+02 (-0.2089297E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8154.99462866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02838960
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01523149
eigenvalues EBANDS = -1401.11847575
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.28977757 eV
energy without entropy = -169.30500906 energy(sigma->0) = -169.29485474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4479704E+00 (-0.4468751E+00)
number of electron 86.9999921 magnetization 30.9695108
augmentation part 4.2632968 magnetization 30.1117175
Broyden mixing:
rms(total) = 0.41818E+01 rms(broyden)= 0.41791E+01
rms(prec ) = 0.43546E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8154.99462866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02838960
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01537194
eigenvalues EBANDS = -1401.56658658
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73774795 eV
energy without entropy = -169.75311990 energy(sigma->0) = -169.74287194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9876970E+02 (-0.2412684E+02)
number of electron 86.9999922 magnetization 26.4601541
augmentation part 3.8614343 magnetization 25.1546691
Broyden mixing:
rms(total) = 0.20292E+01 rms(broyden)= 0.20282E+01
rms(prec ) = 0.21133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8357.69838032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.78236567
PAW double counting = 4231.87752102 -4211.40037230
entropy T*S EENTRO = 0.01677727
eigenvalues EBANDS = -1194.59530555
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.96804926 eV
energy without entropy = -70.98482653 energy(sigma->0) = -70.97364168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5019871E+02 (-0.4031719E+01)
number of electron 86.9999923 magnetization 22.4660067
augmentation part 3.5849502 magnetization 21.2313837
Broyden mixing:
rms(total) = 0.12853E+01 rms(broyden)= 0.12850E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
1.0457 0.7826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8462.56399430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.89692947
PAW double counting = 5734.64655627 -5714.90825088
entropy T*S EENTRO = 0.01681387
eigenvalues EBANDS = -1103.30416196
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.16676257 eV
energy without entropy = -121.18357644 energy(sigma->0) = -121.17236720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1505613E+02 (-0.6402905E+00)
number of electron 86.9999923 magnetization 16.8882192
augmentation part 3.5709466 magnetization 15.7285735
Broyden mixing:
rms(total) = 0.82317E+00 rms(broyden)= 0.82310E+00
rms(prec ) = 0.84698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
1.7228 1.1160 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8502.24785747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.94739424
PAW double counting = 6638.11954300 -6618.25730769
entropy T*S EENTRO = 0.01903556
eigenvalues EBANDS = -1069.85304336
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.22289076 eV
energy without entropy = -136.24192632 energy(sigma->0) = -136.22923594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2895765E+02 (-0.1257257E+01)
number of electron 86.9999924 magnetization 13.7576335
augmentation part 3.5847099 magnetization 12.6548714
Broyden mixing:
rms(total) = 0.40730E+00 rms(broyden)= 0.40713E+00
rms(prec ) = 0.41749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.2062 1.3144 0.7633 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8539.48606856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.51209776
PAW double counting = 7463.16142336 -7443.13129606
entropy T*S EENTRO = 0.02805990
eigenvalues EBANDS = -1041.31409857
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.18053721 eV
energy without entropy = -165.20859711 energy(sigma->0) = -165.18989051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1155130E+02 (-0.5575129E+00)
number of electron 86.9999924 magnetization 10.4993038
augmentation part 3.5572754 magnetization 9.4191830
Broyden mixing:
rms(total) = 0.31120E+00 rms(broyden)= 0.31107E+00
rms(prec ) = 0.32003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
1.8845 1.8845 0.8224 0.8224 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8553.77365341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.92486897
PAW double counting = 7614.27777635 -7594.19975995
entropy T*S EENTRO = 0.03320769
eigenvalues EBANDS = -1031.04361686
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.73183226 eV
energy without entropy = -176.76503995 energy(sigma->0) = -176.74290149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6780934E+01 (-0.3199600E+00)
number of electron 86.9999924 magnetization 6.5351379
augmentation part 3.5346168 magnetization 5.4979499
Broyden mixing:
rms(total) = 0.21517E+00 rms(broyden)= 0.21509E+00
rms(prec ) = 0.22084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
2.5663 2.5663 1.1274 0.8830 0.6907 0.5995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8555.57570741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.71929653
PAW double counting = 7523.56745074 -7503.41772908
entropy T*S EENTRO = 0.03071245
eigenvalues EBANDS = -1030.88613402
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.51276583 eV
energy without entropy = -183.54347828 energy(sigma->0) = -183.52300331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4709296E+01 (-0.2467089E+00)
number of electron 86.9999924 magnetization 5.0717212
augmentation part 3.5290118 magnetization 4.0949052
Broyden mixing:
rms(total) = 0.14223E+00 rms(broyden)= 0.14207E+00
rms(prec ) = 0.14745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
3.0213 2.4782 1.2437 0.8153 0.8153 0.6343 0.7648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.04591300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.80528972
PAW double counting = 7435.74553714 -7415.50572180
entropy T*S EENTRO = 0.02504948
eigenvalues EBANDS = -1030.29564804
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.22206155 eV
energy without entropy = -188.24711102 energy(sigma->0) = -188.23041137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1114870E+01 (-0.2798608E-01)
number of electron 86.9999925 magnetization 3.4310530
augmentation part 3.5233636 magnetization 2.4495117
Broyden mixing:
rms(total) = 0.94564E-01 rms(broyden)= 0.94523E-01
rms(prec ) = 0.99038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
4.2159 2.3318 1.2518 0.8641 0.8641 0.8973 0.6187 0.7219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8558.85071526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.86511351
PAW double counting = 7413.02628777 -7392.79127120
entropy T*S EENTRO = 0.03458749
eigenvalues EBANDS = -1028.67027902
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.33693176 eV
energy without entropy = -189.37151926 energy(sigma->0) = -189.34846093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1066112E+01 (-0.2799369E-01)
number of electron 86.9999924 magnetization 2.9178621
augmentation part 3.5300407 magnetization 1.9712431
Broyden mixing:
rms(total) = 0.85340E-01 rms(broyden)= 0.85104E-01
rms(prec ) = 0.91098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
4.4811 2.1816 1.5752 0.8964 0.8964 0.7404 0.7404 0.6411 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.87643725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.72103766
PAW double counting = 7364.11040726 -7343.86051570
entropy T*S EENTRO = 0.03197596
eigenvalues EBANDS = -1029.57885702
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.40304414 eV
energy without entropy = -190.43502010 energy(sigma->0) = -190.41370279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2742621E+00 (-0.4319365E-02)
number of electron 86.9999924 magnetization 2.1442628
augmentation part 3.5288567 magnetization 1.2071743
Broyden mixing:
rms(total) = 0.51150E-01 rms(broyden)= 0.51117E-01
rms(prec ) = 0.54260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
5.1970 2.1387 1.7777 1.0898 0.7400 0.7400 0.8611 0.8611 0.6493 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8558.81124742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49647517
PAW double counting = 7367.48243747 -7347.24714759
entropy T*S EENTRO = 0.03538768
eigenvalues EBANDS = -1028.68255651
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.67730623 eV
energy without entropy = -190.71269391 energy(sigma->0) = -190.68910213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5195686E+00 (-0.5017985E-02)
number of electron 86.9999924 magnetization 1.6173437
augmentation part 3.5266793 magnetization 0.6822966
Broyden mixing:
rms(total) = 0.35393E-01 rms(broyden)= 0.35243E-01
rms(prec ) = 0.38032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
5.6461 2.1629 2.1629 1.3329 0.9820 0.9820 0.7072 0.7072 0.7298 0.6201
0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8558.63694342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.93925679
PAW double counting = 7349.37214830 -7329.14324116
entropy T*S EENTRO = 0.03523488
eigenvalues EBANDS = -1028.81267517
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.19687482 eV
energy without entropy = -191.23210970 energy(sigma->0) = -191.20861978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4031427E+00 (-0.2335075E-02)
number of electron 86.9999924 magnetization 1.3067428
augmentation part 3.5242837 magnetization 0.3820116
Broyden mixing:
rms(total) = 0.20668E-01 rms(broyden)= 0.20576E-01
rms(prec ) = 0.22456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
6.1214 2.4683 2.4683 1.3899 0.6854 0.6854 0.9891 0.8639 0.8639 0.7587
0.6257 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8558.48935192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53719374
PAW double counting = 7353.37808226 -7333.15301281
entropy T*S EENTRO = 0.03513391
eigenvalues EBANDS = -1028.95740763
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.60001750 eV
energy without entropy = -191.63515141 energy(sigma->0) = -191.61172880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.2571429E+00 (-0.6911784E-03)
number of electron 86.9999924 magnetization 1.1138912
augmentation part 3.5244753 magnetization 0.1994035
Broyden mixing:
rms(total) = 0.10753E-01 rms(broyden)= 0.10730E-01
rms(prec ) = 0.11703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
6.5590 2.8157 2.4812 1.3168 1.2262 1.2262 0.6836 0.6836 0.8495 0.8495
0.6926 0.6276 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8558.16558115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26831038
PAW double counting = 7357.02883337 -7336.80446398
entropy T*S EENTRO = 0.03539156
eigenvalues EBANDS = -1029.26899551
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.85716039 eV
energy without entropy = -191.89255195 energy(sigma->0) = -191.86895758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1696211E+00 (-0.3414073E-03)
number of electron 86.9999924 magnetization 1.0406666
augmentation part 3.5257740 magnetization 0.1355417
Broyden mixing:
rms(total) = 0.67945E-02 rms(broyden)= 0.67637E-02
rms(prec ) = 0.75715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6172
6.8213 3.3186 2.2851 1.7609 1.5951 0.9762 0.9762 0.6821 0.6821 0.8405
0.7627 0.6231 0.6585 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.62957240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.07375266
PAW double counting = 7360.47370197 -7340.24586399
entropy T*S EENTRO = 0.03543735
eigenvalues EBANDS = -1029.78358199
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02678145 eV
energy without entropy = -192.06221880 energy(sigma->0) = -192.03859390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.8312932E-01 (-0.1190933E-03)
number of electron 86.9999924 magnetization 1.0209359
augmentation part 3.5255666 magnetization 0.1206598
Broyden mixing:
rms(total) = 0.33673E-02 rms(broyden)= 0.33428E-02
rms(prec ) = 0.39596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6089
6.9302 3.5704 2.2101 2.0851 1.5725 0.9964 0.9964 0.6789 0.6789 0.8698
0.8698 0.7157 0.7157 0.6218 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.42153180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98616996
PAW double counting = 7365.99922806 -7345.77006735
entropy T*S EENTRO = 0.03541267
eigenvalues EBANDS = -1029.98846726
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10991077 eV
energy without entropy = -192.14532344 energy(sigma->0) = -192.12171499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2104399E-01 (-0.3704085E-04)
number of electron 86.9999924 magnetization 1.0120224
augmentation part 3.5247830 magnetization 0.1132041
Broyden mixing:
rms(total) = 0.18860E-02 rms(broyden)= 0.18717E-02
rms(prec ) = 0.23786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6023
7.0295 3.7326 2.3016 2.3016 1.4713 1.1000 1.1000 0.6803 0.6803 0.9304
0.9304 0.7266 0.7266 0.6590 0.6379 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.39385889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96883477
PAW double counting = 7367.75469771 -7347.52626005
entropy T*S EENTRO = 0.03538591
eigenvalues EBANDS = -1030.01909916
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13095476 eV
energy without entropy = -192.16634066 energy(sigma->0) = -192.14275006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3679101E-02 (-0.9774458E-05)
number of electron 86.9999924 magnetization 1.0058308
augmentation part 3.5246851 magnetization 0.1081967
Broyden mixing:
rms(total) = 0.13765E-02 rms(broyden)= 0.13695E-02
rms(prec ) = 0.17840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
7.0812 3.8399 2.4001 2.4001 1.5717 1.3712 0.9637 0.9637 0.6809 0.6809
0.9946 0.8114 0.8114 0.7598 0.6192 0.6192 0.6685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.31720002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96284885
PAW double counting = 7367.33201255 -7347.10339604
entropy T*S EENTRO = 0.03538362
eigenvalues EBANDS = -1030.09362777
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13463386 eV
energy without entropy = -192.17001747 energy(sigma->0) = -192.14642840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1777558E-02 (-0.8347734E-05)
number of electron 86.9999924 magnetization 1.0035854
augmentation part 3.5248765 magnetization 0.1074644
Broyden mixing:
rms(total) = 0.69165E-03 rms(broyden)= 0.68059E-03
rms(prec ) = 0.10337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
7.1142 3.9244 2.4540 2.4540 1.8762 1.3783 1.0325 1.0325 1.0691 0.6807
0.6807 0.8103 0.8103 0.8329 0.7002 0.6220 0.6308 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.22397813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95762400
PAW double counting = 7366.50301964 -7346.27418285
entropy T*S EENTRO = 0.03539922
eigenvalues EBANDS = -1030.18363825
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13641141 eV
energy without entropy = -192.17181063 energy(sigma->0) = -192.14821115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4117212E-03 (-0.3414488E-05)
number of electron 86.9999924 magnetization 1.0024344
augmentation part 3.5249553 magnetization 0.1072254
Broyden mixing:
rms(total) = 0.50682E-03 rms(broyden)= 0.50104E-03
rms(prec ) = 0.76422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6026
7.1421 4.0265 2.9299 2.1323 2.1323 1.4312 1.2907 1.0489 1.0489 0.6805
0.6805 0.8805 0.8805 0.8840 0.6974 0.6688 0.6688 0.6123 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.17822953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95591657
PAW double counting = 7366.10646363 -7345.87768938
entropy T*S EENTRO = 0.03540490
eigenvalues EBANDS = -1030.22803428
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13682314 eV
energy without entropy = -192.17222803 energy(sigma->0) = -192.14862477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2981421E-03 (-0.2935729E-05)
number of electron 86.9999924 magnetization 1.0021262
augmentation part 3.5249603 magnetization 0.1078602
Broyden mixing:
rms(total) = 0.34292E-03 rms(broyden)= 0.33705E-03
rms(prec ) = 0.50092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
7.1661 4.1341 3.3517 2.2552 2.2552 1.3057 1.3057 1.0734 1.0734 0.6806
0.6806 1.0010 1.0010 0.9229 0.7602 0.7602 0.6895 0.6185 0.6185 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.13785083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95460567
PAW double counting = 7365.73971582 -7345.51109323
entropy T*S EENTRO = 0.03540309
eigenvalues EBANDS = -1030.26724675
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13712128 eV
energy without entropy = -192.17252437 energy(sigma->0) = -192.14892231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4065248E-03 (-0.1994644E-05)
number of electron 86.9999924 magnetization 1.0017194
augmentation part 3.5249341 magnetization 0.1082671
Broyden mixing:
rms(total) = 0.24259E-03 rms(broyden)= 0.23641E-03
rms(prec ) = 0.32768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
7.2047 4.4736 3.7716 2.3573 2.3573 1.5750 1.5750 1.0317 1.0317 1.1123
0.6807 0.6807 0.9803 0.8998 0.8329 0.8329 0.6911 0.6388 0.6388 0.6139
0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.11724088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95376015
PAW double counting = 7365.69115817 -7345.46262331
entropy T*S EENTRO = 0.03539994
eigenvalues EBANDS = -1030.28732683
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13752780 eV
energy without entropy = -192.17292775 energy(sigma->0) = -192.14932778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3248133E-03 (-0.1347828E-05)
number of electron 86.9999924 magnetization 1.0013455
augmentation part 3.5249221 magnetization 0.1086233
Broyden mixing:
rms(total) = 0.17295E-03 rms(broyden)= 0.16607E-03
rms(prec ) = 0.21599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
7.3454 5.6935 4.0151 2.4960 2.4960 1.8078 1.8078 1.0508 1.0508 1.1159
1.1159 0.6806 0.6806 0.8820 0.8820 0.8919 0.7220 0.7220 0.6823 0.6160
0.6160 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.10569036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95289665
PAW double counting = 7365.80113773 -7345.57260476
entropy T*S EENTRO = 0.03539996
eigenvalues EBANDS = -1030.29833679
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13785262 eV
energy without entropy = -192.17325257 energy(sigma->0) = -192.14965260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1720573E-03 (-0.1063783E-05)
number of electron 86.9999924 magnetization 1.0012171
augmentation part 3.5249253 magnetization 0.1090871
Broyden mixing:
rms(total) = 0.11454E-03 rms(broyden)= 0.10705E-03
rms(prec ) = 0.13467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
7.8558 6.6416 4.1087 2.5783 2.5783 1.8656 1.8656 1.2087 1.2087 1.0673
1.0673 0.6806 0.6806 0.9001 0.9001 0.8238 0.8238 0.7725 0.6848 0.6431
0.6431 0.6132 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.10047869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95221455
PAW double counting = 7365.90927564 -7345.68072914
entropy T*S EENTRO = 0.03540147
eigenvalues EBANDS = -1030.30305346
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13802467 eV
energy without entropy = -192.17342614 energy(sigma->0) = -192.14982516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2686840E-04 (-0.8702486E-06)
number of electron 86.9999924 magnetization 1.0010309
augmentation part 3.5249332 magnetization 0.1091201
Broyden mixing:
rms(total) = 0.78695E-04 rms(broyden)= 0.75559E-04
rms(prec ) = 0.96667E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7884
8.5129 6.8515 4.1281 2.5894 2.5894 1.9100 1.9100 1.3226 1.3226 1.0655
1.0655 0.6806 0.6806 0.9850 0.9850 0.8244 0.8244 0.8201 0.6671 0.6671
0.6782 0.6132 0.6132 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.10239351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95207726
PAW double counting = 7365.92711948 -7345.69857699
entropy T*S EENTRO = 0.03540199
eigenvalues EBANDS = -1030.30102472
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13805154 eV
energy without entropy = -192.17345353 energy(sigma->0) = -192.14985220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1565802E-04 (-0.8385094E-06)
number of electron 86.9999924 magnetization 1.0008594
augmentation part 3.5249405 magnetization 0.1091519
Broyden mixing:
rms(total) = 0.50035E-04 rms(broyden)= 0.46696E-04
rms(prec ) = 0.60299E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
8.9764 6.9098 4.1750 2.6411 2.6411 2.1838 1.8685 1.6686 1.0625 1.0625
1.1621 1.1621 0.6806 0.6806 1.0641 0.8708 0.8708 0.9024 0.7275 0.7275
0.6841 0.6332 0.6332 0.6130 0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.10714408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95205898
PAW double counting = 7365.91281926 -7345.68428802
entropy T*S EENTRO = 0.03540249
eigenvalues EBANDS = -1030.29626079
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13806720 eV
energy without entropy = -192.17346969 energy(sigma->0) = -192.14986803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1030361E-04 (-0.8137967E-06)
number of electron 86.9999924 magnetization 1.0006996
augmentation part 3.5249425 magnetization 0.1091506
Broyden mixing:
rms(total) = 0.45192E-04 rms(broyden)= 0.43288E-04
rms(prec ) = 0.51312E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
8.9746 6.8989 4.2574 2.8468 2.8468 2.0413 2.0413 1.5061 1.4463 1.4463
1.0562 1.0562 0.6806 0.6806 0.9613 0.9613 0.8906 0.8906 0.7964 0.7964
0.7064 0.6525 0.6525 0.6116 0.6116 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.11238756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95212953
PAW double counting = 7365.89956828 -7345.67104274
entropy T*S EENTRO = 0.03540317
eigenvalues EBANDS = -1030.29109314
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13807750 eV
energy without entropy = -192.17348067 energy(sigma->0) = -192.14987856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7466123E-05 (-0.8022638E-06)
number of electron 86.9999924 magnetization 1.0006996
augmentation part 3.5249425 magnetization 0.1091506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5589.62110315
-Hartree energ DENC = -8557.11688203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95222598
PAW double counting = 7365.90162890 -7345.67310001
entropy T*S EENTRO = 0.03540337
eigenvalues EBANDS = -1030.28670612
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13808497 eV
energy without entropy = -192.17348834 energy(sigma->0) = -192.14988609
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -73.3922 2 -43.3942 3 -43.3396 4 -41.5661 5 -41.6676
6 -41.5704 7 -41.5606 8 -41.5984 9 -41.5747 10 -41.3401
11 -41.3405 12 -41.2114 13 -41.2271 14 -41.2745 15 -41.3233
16 -41.5810 17 -41.5264 18 -41.4877 19 -41.4075 20 -41.4308
21 -41.4030 22 -41.5539 23 -41.5059 24 -57.4978 25 -59.3122
26 -59.2884 27 -59.0046 28 -59.0018 29 -57.7185 30 -57.5994
31 -93.0672 32 -93.1646 33 -79.8755 34 -79.8067 35 -79.7846
36 -79.6610
E-fermi : -5.6889 XC(G=0): -0.9591 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7874 1.00000
2 -24.6624 1.00000
3 -24.3662 1.00000
4 -24.1816 1.00000
5 -20.9709 1.00000
6 -17.3538 1.00000
7 -16.8494 1.00000
8 -16.5656 1.00000
9 -16.2897 1.00000
10 -16.2524 1.00000
11 -16.0709 1.00000
12 -15.8920 1.00000
13 -12.5049 1.00000
14 -12.1252 1.00000
15 -11.4084 1.00000
16 -11.2852 1.00000
17 -11.1798 1.00000
18 -10.6488 1.00000
19 -10.6116 1.00000
20 -10.4608 1.00000
21 -10.4141 1.00000
22 -10.2974 1.00000
23 -10.1542 1.00000
24 -10.0653 1.00000
25 -9.8558 1.00000
26 -9.8458 1.00000
27 -9.4045 1.00000
28 -9.2608 1.00000
29 -9.0939 1.00000
30 -8.9956 1.00000
31 -8.8368 1.00000
32 -8.5061 1.00000
33 -7.5919 1.00000
34 -7.5232 1.00000
35 -7.3690 1.00000
36 -7.2377 1.00000
37 -7.0826 1.00000
38 -6.9348 1.00000
39 -6.7176 1.00000
40 -6.2330 1.00041
41 -6.1345 1.00358
42 -6.0646 1.01160
43 -5.9218 1.03485
44 -5.8234 0.94993
45 -0.6374 -0.00000
46 -0.3642 0.00000
47 -0.1193 0.00000
48 0.1292 0.00000
49 0.2948 0.00000
50 0.4156 0.00000
51 0.4974 0.00000
52 0.5201 0.00000
53 0.5764 0.00000
54 0.6346 0.00000
55 0.7062 0.00000
56 0.7809 0.00000
57 0.8473 0.00000
58 0.8592 0.00000
59 0.8944 0.00000
60 0.9941 0.00000
61 1.0427 0.00000
62 1.0594 0.00000
63 1.1665 0.00000
64 1.1780 0.00000
65 1.2163 0.00000
66 1.2384 0.00000
67 1.3419 0.00000
68 1.3933 0.00000
69 1.4486 0.00000
70 1.4798 0.00000
71 1.5331 0.00000
72 1.5798 0.00000
73 1.5958 0.00000
74 1.6033 0.00000
75 1.6396 0.00000
76 1.7106 0.00000
77 1.7626 0.00000
78 1.7744 0.00000
79 1.8217 0.00000
80 1.8707 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7873 1.00000
2 -24.6621 1.00000
3 -24.3661 1.00000
4 -24.1813 1.00000
5 -19.7398 1.00000
6 -17.3537 1.00000
7 -16.8493 1.00000
8 -16.5656 1.00000
9 -16.2897 1.00000
10 -16.2523 1.00000
11 -16.0708 1.00000
12 -15.8920 1.00000
13 -12.5049 1.00000
14 -12.1251 1.00000
15 -11.4084 1.00000
16 -11.1797 1.00000
17 -10.9332 1.00000
18 -10.6488 1.00000
19 -10.6116 1.00000
20 -10.4606 1.00000
21 -10.4140 1.00000
22 -10.2974 1.00000
23 -10.1541 1.00000
24 -10.0653 1.00000
25 -9.8557 1.00000
26 -9.8457 1.00000
27 -9.4044 1.00000
28 -9.2607 1.00000
29 -9.0938 1.00000
30 -8.9956 1.00000
31 -8.8368 1.00000
32 -8.5060 1.00000
33 -7.5917 1.00000
34 -7.3691 1.00000
35 -7.0825 1.00000
36 -6.9569 1.00000
37 -6.9347 1.00000
38 -6.7175 1.00000
39 -6.2329 1.00041
40 -6.1343 1.00359
41 -6.0643 1.01165
42 -5.9214 1.03481
43 -5.8230 0.94918
44 -4.1650 -0.00000
45 -0.5555 -0.00000
46 -0.2962 0.00000
47 -0.1138 0.00000
48 0.1297 0.00000
49 0.2941 0.00000
50 0.4263 0.00000
51 0.5065 0.00000
52 0.5451 0.00000
53 0.5856 0.00000
54 0.6561 0.00000
55 0.7432 0.00000
56 0.8064 0.00000
57 0.8534 0.00000
58 0.8886 0.00000
59 0.9255 0.00000
60 0.9933 0.00000
61 1.0567 0.00000
62 1.0843 0.00000
63 1.1780 0.00000
64 1.1864 0.00000
65 1.2262 0.00000
66 1.2517 0.00000
67 1.3540 0.00000
68 1.4190 0.00000
69 1.4704 0.00000
70 1.5108 0.00000
71 1.5528 0.00000
72 1.5965 0.00000
73 1.6304 0.00000
74 1.6336 0.00000
75 1.6841 0.00000
76 1.7409 0.00000
77 1.7759 0.00000
78 1.7889 0.00000
79 1.8305 0.00000
80 1.8804 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
14.067 16.895 -0.002 -0.001 -0.004 -0.007 -0.004 -0.020
16.895 20.293 -0.002 -0.001 -0.006 -0.009 -0.006 -0.024
-0.002 -0.002 -7.469 0.033 0.053 -10.383 0.052 0.084
-0.001 -0.001 0.033 -7.345 -0.002 0.052 -10.185 -0.003
-0.004 -0.006 0.053 -0.002 -7.317 0.084 -0.003 -10.141
-0.007 -0.009 -10.383 0.052 0.084 -13.788 0.082 0.133
-0.004 -0.006 0.052 -10.185 -0.003 0.082 -13.473 -0.006
-0.020 -0.024 0.084 -0.003 -10.141 0.133 -0.006 -13.406
pseudopotential strength for first ion, spin component: 2
13.700 16.447 -0.002 -0.002 -0.007 -0.008 -0.005 -0.022
16.447 19.746 -0.003 -0.002 -0.009 -0.010 -0.006 -0.027
-0.002 -0.003 -7.031 -0.048 -0.057 -9.686 -0.078 -0.093
-0.002 -0.002 -0.048 -7.246 0.022 -0.078 -10.031 0.034
-0.007 -0.009 -0.057 0.022 -7.207 -0.093 0.034 -9.970
-0.008 -0.010 -9.686 -0.078 -0.093 -12.684 -0.123 -0.148
-0.005 -0.006 -0.078 -10.031 0.034 -0.123 -13.233 0.054
-0.022 -0.027 -0.093 0.034 -9.970 -0.148 0.054 -13.138
total augmentation occupancy for first ion, spin component: 1
5.954 -2.467 0.424 0.264 1.193 -0.111 -0.069 -0.313
-2.467 1.221 -0.378 -0.234 -1.067 0.070 0.044 0.199
0.424 -0.378 1.153 0.259 0.325 -0.056 -0.075 -0.073
0.264 -0.234 0.259 2.278 -0.097 -0.075 -0.418 0.049
1.193 -1.067 0.325 -0.097 2.136 -0.073 0.049 -0.293
-0.111 0.070 -0.056 -0.075 -0.073 0.007 0.014 0.011
-0.069 0.044 -0.075 -0.418 0.049 0.014 0.078 -0.011
-0.313 0.199 -0.073 0.049 -0.293 0.011 -0.011 0.046
total augmentation occupancy for first ion, spin component: 2
-0.286 0.192 0.005 0.003 0.014 0.005 0.003 0.014
0.192 -0.096 -0.004 -0.002 -0.009 -0.003 -0.002 -0.010
0.005 -0.004 0.872 -0.195 -0.265 -0.014 0.005 0.007
0.003 -0.002 -0.195 0.050 0.059 0.005 0.010 -0.002
0.014 -0.009 -0.265 0.059 0.083 0.007 -0.002 0.006
0.005 -0.003 -0.014 0.005 0.007 -0.000 -0.001 -0.001
0.003 -0.002 0.005 0.010 -0.002 -0.001 -0.004 0.001
0.014 -0.010 0.007 -0.002 0.006 -0.001 0.001 -0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------