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 21:20:48
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 0.690 0.460 0.594- 2 1.03 3 1.04
2 0.713 0.459 0.656- 1 1.03
3 0.730 0.450 0.550- 1 1.04
4 0.152 0.517 0.367- 25 1.10
5 0.208 0.610 0.368- 25 1.10
6 0.221 0.519 0.293- 25 1.10
7 0.111 0.548 0.657- 26 1.10
8 0.151 0.637 0.598- 26 1.10
9 0.107 0.551 0.539- 26 1.10
10 0.420 0.430 0.295- 27 1.10
11 0.419 0.340 0.373- 27 1.10
12 0.347 0.409 0.359- 27 1.10
13 0.535 0.277 0.572- 28 1.10
14 0.534 0.349 0.479- 28 1.10
15 0.562 0.392 0.583- 28 1.11
16 0.248 0.689 0.505- 29 1.10
17 0.305 0.666 0.591- 29 1.10
18 0.330 0.655 0.478- 29 1.10
19 0.442 0.621 0.559- 30 1.10
20 0.451 0.557 0.659- 30 1.10
21 0.514 0.553 0.575- 30 1.10
22 0.326 0.445 0.641- 24 1.10
23 0.311 0.377 0.547- 24 1.10
24 0.327 0.444 0.568- 22 1.10 23 1.10 32 1.87 31 1.89
25 0.205 0.537 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.140 0.565 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.402 0.408 0.360- 10 1.10 12 1.10 11 1.10 35 1.44
28 0.526 0.346 0.551- 14 1.10 13 1.10 15 1.11 36 1.41
29 0.289 0.645 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.460 0.557 0.586- 21 1.10 20 1.10 19 1.10 31 1.88
31 0.418 0.457 0.535- 35 1.67 36 1.67 30 1.88 24 1.89
32 0.263 0.524 0.526- 34 1.66 33 1.66 24 1.87 29 1.88
33 0.245 0.491 0.423- 25 1.42 32 1.66
34 0.199 0.512 0.595- 26 1.42 32 1.66
35 0.427 0.470 0.426- 27 1.44 31 1.67
36 0.458 0.366 0.570- 28 1.41 31 1.67
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)
0.690340170 0.460353710 0.593744550
0.713380960 0.458648500 0.655502640
0.729721750 0.449725780 0.549816630
0.151639470 0.516969210 0.367433260
0.207947530 0.609794140 0.367806220
0.221350370 0.519073300 0.293100810
0.111297410 0.548257700 0.657384650
0.150645310 0.636901860 0.598082280
0.107276620 0.550897130 0.538614250
0.420191710 0.429937660 0.294893760
0.419488120 0.339767070 0.372822950
0.346506930 0.408678860 0.359439410
0.534854490 0.277387580 0.572468860
0.533895290 0.348836640 0.478633010
0.562251090 0.391757910 0.582840020
0.247721870 0.689137550 0.504549730
0.305438390 0.666347490 0.591101730
0.330289680 0.655415630 0.477623220
0.441643520 0.621367410 0.558718520
0.450956650 0.556713890 0.658522960
0.513798580 0.552559360 0.574652530
0.325573880 0.444709160 0.641452490
0.310958150 0.377252530 0.547417430
0.327269890 0.444435210 0.567966550
0.204545240 0.536656890 0.360697730
0.139513990 0.564793220 0.596661680
0.401647870 0.408310080 0.360386050
0.525612130 0.346235070 0.550884930
0.288827020 0.644610960 0.524605340
0.459510140 0.557335140 0.585978110
0.418214130 0.456986850 0.535183780
0.262905250 0.524424000 0.526413520
0.245325110 0.490766220 0.423469970
0.198596010 0.512002970 0.595382280
0.427060990 0.469667900 0.425528380
0.458060330 0.365612340 0.570129420
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)
0.69034017 0.46035371 0.59374455
0.71338096 0.45864850 0.65550264
0.72972175 0.44972578 0.54981663
0.15163947 0.51696921 0.36743326
0.20794753 0.60979414 0.36780622
0.22135037 0.51907330 0.29310081
0.11129741 0.54825770 0.65738465
0.15064531 0.63690186 0.59808228
0.10727662 0.55089713 0.53861425
0.42019171 0.42993766 0.29489376
0.41948812 0.33976707 0.37282295
0.34650693 0.40867886 0.35943941
0.53485449 0.27738758 0.57246886
0.53389529 0.34883664 0.47863301
0.56225109 0.39175791 0.58284002
0.24772187 0.68913755 0.50454973
0.30543839 0.66634749 0.59110173
0.33028968 0.65541563 0.47762322
0.44164352 0.62136741 0.55871852
0.45095665 0.55671389 0.65852296
0.51379858 0.55255936 0.57465253
0.32557388 0.44470916 0.64145249
0.31095815 0.37725253 0.54741743
0.32726989 0.44443521 0.56796655
0.20454524 0.53665689 0.36069773
0.13951399 0.56479322 0.59666168
0.40164787 0.40831008 0.36038605
0.52561213 0.34623507 0.55088493
0.28882702 0.64461096 0.52460534
0.45951014 0.55733514 0.58597811
0.41821413 0.45698685 0.53518378
0.26290525 0.52442400 0.52641352
0.24532511 0.49076622 0.42346997
0.19859601 0.51200297 0.59538228
0.42706099 0.46966790 0.42552838
0.45806033 0.36561234 0.57012942
position of ions in cartesian coordinates (Angst):
13.80680340 6.90530565 8.90616825
14.26761920 6.87972750 9.83253960
14.59443500 6.74588670 8.24724945
3.03278940 7.75453815 5.51149890
4.15895060 9.14691210 5.51709330
4.42700740 7.78609950 4.39651215
2.22594820 8.22386550 9.86076975
3.01290620 9.55352790 8.97123420
2.14553240 8.26345695 8.07921375
8.40383420 6.44906490 4.42340640
8.38976240 5.09650605 5.59234425
6.93013860 6.13018290 5.39159115
10.69708980 4.16081370 8.58703290
10.67790580 5.23254960 7.17949515
11.24502180 5.87636865 8.74260030
4.95443740 10.33706325 7.56824595
6.10876780 9.99521235 8.86652595
6.60579360 9.83123445 7.16434830
8.83287040 9.32051115 8.38077780
9.01913300 8.35070835 9.87784440
10.27597160 8.28839040 8.61978795
6.51147760 6.67063740 9.62178735
6.21916300 5.65878795 8.21126145
6.54539780 6.66652815 8.51949825
4.09090480 8.04985335 5.41046595
2.79027980 8.47189830 8.94992520
8.03295740 6.12465120 5.40579075
10.51224260 5.19352605 8.26327395
5.77654040 9.66916440 7.86908010
9.19020280 8.36002710 8.78967165
8.36428260 6.85480275 8.02775670
5.25810500 7.86636000 7.89620280
4.90650220 7.36149330 6.35204955
3.97192020 7.68004455 8.93073420
8.54121980 7.04501850 6.38292570
9.16120660 5.48418510 8.55194130
--------------------------------------------------------------------------------------------------------
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 541231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4075. 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 2536
Maximum index for augmentation-charges 2260 (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 : 384
total energy-change (2. order) : 0.6886038E+03 (-0.2068588E+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 = 5724.69944107
-Hartree energ DENC = -8290.06882127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05379810
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01700379
eigenvalues EBANDS = -543.25623926
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.60378502 eV
energy without entropy = 688.58678123 energy(sigma->0) = 688.59811709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5850519E+03 (-0.5271864E+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 = 5724.69944107
-Hartree energ DENC = -8290.06882127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05379810
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00921486
eigenvalues EBANDS = -1128.28190669
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.55189894 eV
energy without entropy = 103.56111380 energy(sigma->0) = 103.55497056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2497636E+03 (-0.2476630E+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 = 5724.69944107
-Hartree energ DENC = -8290.06882127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05379810
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01326963
eigenvalues EBANDS = -1378.06796456
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.21167444 eV
energy without entropy = -146.22494407 energy(sigma->0) = -146.21609765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2294616E+02 (-0.2281569E+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 = 5724.69944107
-Hartree energ DENC = -8290.06882127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05379810
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01695490
eigenvalues EBANDS = -1401.01780562
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.15783023 eV
energy without entropy = -169.17478513 energy(sigma->0) = -169.16348186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4991962E+00 (-0.4979936E+00)
number of electron 87.0000010 magnetization 30.9695110
augmentation part 4.2651228 magnetization 30.1110013
Broyden mixing:
rms(total) = 0.41782E+01 rms(broyden)= 0.41754E+01
rms(prec ) = 0.43503E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8290.06882127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05379810
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01747955
eigenvalues EBANDS = -1401.51752648
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.65702645 eV
energy without entropy = -169.67450599 energy(sigma->0) = -169.66285296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9961955E+02 (-0.2438097E+02)
number of electron 87.0000012 magnetization 26.4561301
augmentation part 3.8651392 magnetization 25.1508382
Broyden mixing:
rms(total) = 0.20341E+01 rms(broyden)= 0.20331E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8492.66186788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.16779856
PAW double counting = 4228.54960808 -4208.07045255
entropy T*S EENTRO = 0.01887846
eigenvalues EBANDS = -1194.16912625
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.03747872 eV
energy without entropy = -70.05635717 energy(sigma->0) = -70.04377154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4979598E+02 (-0.3999114E+01)
number of electron 87.0000012 magnetization 22.4438744
augmentation part 3.5911302 magnetization 21.2056254
Broyden mixing:
rms(total) = 0.12883E+01 rms(broyden)= 0.12880E+01
rms(prec ) = 0.13270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
1.0515 0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8598.24921532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.63746232
PAW double counting = 5730.30324466 -5710.56932329
entropy T*S EENTRO = 0.01780074
eigenvalues EBANDS = -1102.10111520
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.83346320 eV
energy without entropy = -119.85126394 energy(sigma->0) = -119.83939678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1519738E+02 (-0.6572527E+00)
number of electron 87.0000012 magnetization 16.8626250
augmentation part 3.5748181 magnetization 15.6974182
Broyden mixing:
rms(total) = 0.82438E+00 rms(broyden)= 0.82430E+00
rms(prec ) = 0.84846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.7299 1.1172 0.6577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8639.06897440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.74970363
PAW double counting = 6637.63933730 -6617.78928584
entropy T*S EENTRO = 0.02087972
eigenvalues EBANDS = -1067.71018159
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.03083831 eV
energy without entropy = -135.05171802 energy(sigma->0) = -135.03779821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2961694E+02 (-0.1313744E+01)
number of electron 87.0000012 magnetization 13.7528381
augmentation part 3.5883551 magnetization 12.6480438
Broyden mixing:
rms(total) = 0.40984E+00 rms(broyden)= 0.40968E+00
rms(prec ) = 0.42042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.2047 1.3209 0.7562 0.6816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8676.85667888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.92164664
PAW double counting = 7458.16426863 -7438.14496120
entropy T*S EENTRO = 0.02837947
eigenvalues EBANDS = -1038.88811361
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.64777607 eV
energy without entropy = -164.67615554 energy(sigma->0) = -164.65723589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1178392E+02 (-0.5715993E+00)
number of electron 87.0000012 magnetization 10.1014583
augmentation part 3.5622848 magnetization 9.0105573
Broyden mixing:
rms(total) = 0.31195E+00 rms(broyden)= 0.31183E+00
rms(prec ) = 0.32127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
1.9403 1.9403 0.8480 0.8480 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8691.00798167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.16827728
PAW double counting = 7603.09863953 -7583.02849003
entropy T*S EENTRO = 0.03574518
eigenvalues EBANDS = -1028.82557016
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.43169699 eV
energy without entropy = -176.46744217 energy(sigma->0) = -176.44361205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7687749E+01 (-0.3955977E+00)
number of electron 87.0000012 magnetization 6.6649663
augmentation part 3.5374956 magnetization 5.6363203
Broyden mixing:
rms(total) = 0.21249E+00 rms(broyden)= 0.21234E+00
rms(prec ) = 0.21896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
2.4362 2.4362 1.1115 0.8827 0.7170 0.6119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8692.99310241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.18326748
PAW double counting = 7494.41193045 -7474.26173062
entropy T*S EENTRO = 0.03132340
eigenvalues EBANDS = -1028.61881734
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.11944617 eV
energy without entropy = -184.15076957 energy(sigma->0) = -184.12988730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4023255E+01 (-0.1900670E+00)
number of electron 87.0000012 magnetization 5.0042153
augmentation part 3.5321617 magnetization 4.0358499
Broyden mixing:
rms(total) = 0.14097E+00 rms(broyden)= 0.14089E+00
rms(prec ) = 0.14517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
3.1987 2.4396 1.2642 0.7616 0.6713 0.6669 0.6669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8695.16750921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.86699047
PAW double counting = 7426.23867942 -7406.01474405
entropy T*S EENTRO = 0.03328942
eigenvalues EBANDS = -1027.22708978
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.14270084 eV
energy without entropy = -188.17599026 energy(sigma->0) = -188.15379731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1158197E+01 (-0.3206850E-01)
number of electron 87.0000012 magnetization 3.5849913
augmentation part 3.5286084 magnetization 2.6070659
Broyden mixing:
rms(total) = 0.94221E-01 rms(broyden)= 0.94149E-01
rms(prec ) = 0.98518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
4.1776 2.3057 1.3161 0.8140 0.8140 0.9034 0.6192 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.79640099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.85521166
PAW double counting = 7397.87015109 -7377.63875871
entropy T*S EENTRO = 0.03622714
eigenvalues EBANDS = -1025.75501119
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.30089813 eV
energy without entropy = -189.33712527 energy(sigma->0) = -189.31297384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.9453179E+00 (-0.1781965E-01)
number of electron 87.0000012 magnetization 2.6344225
augmentation part 3.5345697 magnetization 1.6832234
Broyden mixing:
rms(total) = 0.68419E-01 rms(broyden)= 0.68341E-01
rms(prec ) = 0.72458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
4.8150 2.1292 1.7698 1.0626 0.8988 0.7187 0.6163 0.6803 0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.81917210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.88859965
PAW double counting = 7359.94173949 -7339.70477758
entropy T*S EENTRO = 0.03695309
eigenvalues EBANDS = -1025.71724143
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.24621601 eV
energy without entropy = -190.28316909 energy(sigma->0) = -190.25853370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5489625E+00 (-0.6428456E-02)
number of electron 87.0000012 magnetization 1.9032982
augmentation part 3.5334755 magnetization 0.9605319
Broyden mixing:
rms(total) = 0.42010E-01 rms(broyden)= 0.41971E-01
rms(prec ) = 0.44428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
5.3337 2.0544 2.0544 1.1292 0.9730 0.9730 0.6870 0.6870 0.6924 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8697.67471931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.35033026
PAW double counting = 7346.76097405 -7326.53856217
entropy T*S EENTRO = 0.03767605
eigenvalues EBANDS = -1024.85856028
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.79517853 eV
energy without entropy = -190.83285458 energy(sigma->0) = -190.80773721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5484120E+00 (-0.3202104E-02)
number of electron 87.0000012 magnetization 1.4542385
augmentation part 3.5296291 magnetization 0.5166996
Broyden mixing:
rms(total) = 0.26716E-01 rms(broyden)= 0.26693E-01
rms(prec ) = 0.28567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
5.8621 2.3499 2.3499 1.3437 1.1419 0.6775 0.6775 0.8278 0.8278 0.6189
0.6965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8697.72794508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.78106695
PAW double counting = 7337.09613679 -7316.88103282
entropy T*S EENTRO = 0.03743941
eigenvalues EBANDS = -1024.77693865
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.34359051 eV
energy without entropy = -191.38102993 energy(sigma->0) = -191.35607032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3678861E+00 (-0.1290274E-02)
number of electron 87.0000012 magnetization 1.2351044
augmentation part 3.5278274 magnetization 0.3110727
Broyden mixing:
rms(total) = 0.16039E-01 rms(broyden)= 0.15999E-01
rms(prec ) = 0.17413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
6.2759 2.5341 2.5341 1.3800 1.0677 1.0677 0.8249 0.8249 0.6483 0.6483
0.6562 0.6238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8697.69086240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41608186
PAW double counting = 7342.53772531 -7322.32371830
entropy T*S EENTRO = 0.03800126
eigenvalues EBANDS = -1024.81638720
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71147660 eV
energy without entropy = -191.74947786 energy(sigma->0) = -191.72414369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1927488E+00 (-0.3784275E-03)
number of electron 87.0000012 magnetization 1.0965060
augmentation part 3.5294711 magnetization 0.1768499
Broyden mixing:
rms(total) = 0.92306E-02 rms(broyden)= 0.92203E-02
rms(prec ) = 0.10126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6195
6.6265 3.0156 2.3298 1.4292 1.2969 1.2969 0.8598 0.8598 0.6585 0.6585
0.7469 0.6169 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8697.22126121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19704330
PAW double counting = 7344.03739223 -7323.81899260
entropy T*S EENTRO = 0.03787277
eigenvalues EBANDS = -1025.26396274
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90422537 eV
energy without entropy = -191.94209814 energy(sigma->0) = -191.91684962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1392250E+00 (-0.2431501E-03)
number of electron 87.0000012 magnetization 1.0513407
augmentation part 3.5305622 magnetization 0.1361495
Broyden mixing:
rms(total) = 0.57880E-02 rms(broyden)= 0.57740E-02
rms(prec ) = 0.65619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
6.8089 3.4629 2.2249 1.7281 1.6683 0.9320 0.9320 0.8708 0.8708 0.6504
0.6504 0.7005 0.6178 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.79922712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03926441
PAW double counting = 7348.12549497 -7327.90301658
entropy T*S EENTRO = 0.03776551
eigenvalues EBANDS = -1025.67141443
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.04345037 eV
energy without entropy = -192.08121588 energy(sigma->0) = -192.05603888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6322254E-01 (-0.7039250E-04)
number of electron 87.0000012 magnetization 1.0319670
augmentation part 3.5297745 magnetization 0.1205296
Broyden mixing:
rms(total) = 0.27806E-02 rms(broyden)= 0.27621E-02
rms(prec ) = 0.33810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
6.9323 3.6409 2.1947 2.1947 1.5362 1.0164 1.0164 0.8783 0.8783 0.6534
0.6534 0.7708 0.7708 0.6200 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.77978107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98117883
PAW double counting = 7352.37688106 -7332.15491219
entropy T*S EENTRO = 0.03787826
eigenvalues EBANDS = -1025.69560069
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.10667291 eV
energy without entropy = -192.14455118 energy(sigma->0) = -192.11929900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1349444E-01 (-0.2841559E-04)
number of electron 87.0000012 magnetization 1.0243562
augmentation part 3.5291443 magnetization 0.1148276
Broyden mixing:
rms(total) = 0.18041E-02 rms(broyden)= 0.17939E-02
rms(prec ) = 0.23068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
7.0047 3.7726 2.2539 2.2539 1.6344 1.0067 1.0067 1.0008 1.0008 0.6559
0.6559 0.7794 0.7794 0.7136 0.6165 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.73373385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96741836
PAW double counting = 7352.91747120 -7332.69589795
entropy T*S EENTRO = 0.03789464
eigenvalues EBANDS = -1025.74100263
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12016735 eV
energy without entropy = -192.15806199 energy(sigma->0) = -192.13279890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3824570E-02 (-0.8461569E-05)
number of electron 87.0000012 magnetization 1.0190076
augmentation part 3.5291339 magnetization 0.1106589
Broyden mixing:
rms(total) = 0.12260E-02 rms(broyden)= 0.12217E-02
rms(prec ) = 0.16440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
7.0571 3.8817 2.3444 2.3444 1.7515 1.2687 1.0295 1.0295 0.9911 0.8443
0.8443 0.6543 0.6543 0.7821 0.6783 0.6181 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.68298946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96282472
PAW double counting = 7352.69122171 -7332.46981011
entropy T*S EENTRO = 0.03788514
eigenvalues EBANDS = -1025.79080680
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12399192 eV
energy without entropy = -192.16187706 energy(sigma->0) = -192.13662030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1258197E-02 (-0.6263973E-05)
number of electron 87.0000012 magnetization 1.0170622
augmentation part 3.5293693 magnetization 0.1097457
Broyden mixing:
rms(total) = 0.66834E-03 rms(broyden)= 0.66436E-03
rms(prec ) = 0.10278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6008
7.0851 3.9763 2.4132 2.4132 1.8615 1.2189 1.2189 1.0195 1.0195 0.8877
0.8877 0.6545 0.6545 0.8471 0.7411 0.6763 0.6130 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.60634504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95834840
PAW double counting = 7352.02570358 -7331.80412918
entropy T*S EENTRO = 0.03788896
eigenvalues EBANDS = -1025.86439971
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12525012 eV
energy without entropy = -192.16313908 energy(sigma->0) = -192.13787977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3744224E-03 (-0.2059350E-05)
number of electron 87.0000012 magnetization 1.0160656
augmentation part 3.5293901 magnetization 0.1096726
Broyden mixing:
rms(total) = 0.50726E-03 rms(broyden)= 0.50379E-03
rms(prec ) = 0.77932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
7.1059 4.0471 2.7922 2.1486 2.1486 1.3117 1.3117 0.9968 0.9968 0.9869
0.9869 0.6553 0.6553 0.7801 0.7801 0.7606 0.6657 0.6167 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.57394030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95705865
PAW double counting = 7351.72171705 -7331.50026910
entropy T*S EENTRO = 0.03789573
eigenvalues EBANDS = -1025.89576944
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12562454 eV
energy without entropy = -192.16352027 energy(sigma->0) = -192.13825645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3454089E-03 (-0.1804523E-05)
number of electron 87.0000012 magnetization 1.0150243
augmentation part 3.5293655 magnetization 0.1097404
Broyden mixing:
rms(total) = 0.36095E-03 rms(broyden)= 0.35517E-03
rms(prec ) = 0.54143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
7.1384 4.1206 3.2373 2.2860 2.2860 1.4279 1.4279 1.0378 1.0378 1.0000
1.0000 0.8446 0.8446 0.6542 0.6542 0.7922 0.6734 0.6734 0.6180 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.55284466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95637063
PAW double counting = 7351.54805443 -7331.32679356
entropy T*S EENTRO = 0.03789432
eigenvalues EBANDS = -1025.91633399
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12596995 eV
energy without entropy = -192.16386427 energy(sigma->0) = -192.13860139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4769235E-03 (-0.1528390E-05)
number of electron 87.0000012 magnetization 1.0143615
augmentation part 3.5293485 magnetization 0.1103433
Broyden mixing:
rms(total) = 0.26642E-03 rms(broyden)= 0.25635E-03
rms(prec ) = 0.35081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
7.1939 4.3441 4.0364 2.4038 2.4038 1.5678 1.5678 1.0690 1.0690 1.0995
0.9232 0.9232 0.6547 0.6547 0.8702 0.8702 0.7415 0.7415 0.6435 0.6145
0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.53250795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95512726
PAW double counting = 7351.36765257 -7331.14649440
entropy T*S EENTRO = 0.03789357
eigenvalues EBANDS = -1025.93580079
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12644687 eV
energy without entropy = -192.16434044 energy(sigma->0) = -192.13907806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3136966E-03 (-0.5814585E-06)
number of electron 87.0000012 magnetization 1.0138820
augmentation part 3.5293636 magnetization 0.1107487
Broyden mixing:
rms(total) = 0.20629E-03 rms(broyden)= 0.19849E-03
rms(prec ) = 0.24662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
7.3412 5.5861 4.1491 2.4860 2.4860 1.7147 1.7147 1.1057 1.1057 1.0020
1.0020 1.0073 1.0073 0.6547 0.6547 0.8265 0.8265 0.7518 0.6766 0.6116
0.6251 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.51893551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95386982
PAW double counting = 7351.30577882 -7331.08458368
entropy T*S EENTRO = 0.03789705
eigenvalues EBANDS = -1025.94846995
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12676057 eV
energy without entropy = -192.16465762 energy(sigma->0) = -192.13939292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1844434E-03 (-0.3743536E-06)
number of electron 87.0000012 magnetization 1.0134918
augmentation part 3.5293739 magnetization 0.1111949
Broyden mixing:
rms(total) = 0.15201E-03 rms(broyden)= 0.14275E-03
rms(prec ) = 0.16786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7953
8.2402 6.6940 4.1615 2.5637 2.5637 1.8184 1.8184 1.2326 1.2326 0.9973
0.9973 0.9603 0.9603 0.6545 0.6545 0.8439 0.8439 0.7548 0.7548 0.6755
0.6167 0.6167 0.6369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.51629881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95324066
PAW double counting = 7351.43895433 -7331.21770494
entropy T*S EENTRO = 0.03789928
eigenvalues EBANDS = -1025.95071840
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12694501 eV
energy without entropy = -192.16484429 energy(sigma->0) = -192.13957811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.3814428E-04 (-0.1592906E-06)
number of electron 87.0000012 magnetization 1.0130929
augmentation part 3.5293715 magnetization 0.1113140
Broyden mixing:
rms(total) = 0.11250E-03 rms(broyden)= 0.10614E-03
rms(prec ) = 0.12155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8485
9.7211 6.8942 4.1924 2.6001 2.6001 1.8857 1.8857 1.3125 1.3125 1.0326
1.0326 0.9132 0.9132 0.9364 0.9364 0.6546 0.6546 0.8178 0.8178 0.7365
0.6650 0.6203 0.6203 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.51992287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95316297
PAW double counting = 7351.52952126 -7331.30826279
entropy T*S EENTRO = 0.03789858
eigenvalues EBANDS = -1025.94706320
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12698316 eV
energy without entropy = -192.16488174 energy(sigma->0) = -192.13961602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.7433549E-05 (-0.6892075E-07)
number of electron 87.0000012 magnetization 1.0130929
augmentation part 3.5293715 magnetization 0.1113140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5724.69944107
-Hartree energ DENC = -8696.52543423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95325141
PAW double counting = 7351.53647629 -7331.31523353
entropy T*S EENTRO = 0.03789797
eigenvalues EBANDS = -1025.94163137
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12699059 eV
energy without entropy = -192.16488856 energy(sigma->0) = -192.13962325
--------------------------------------------------------------------------------------------------------
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 -73.4767 2 -43.4756 3 -43.4351 4 -41.5230 5 -41.6059
6 -41.5269 7 -41.4957 8 -41.5259 9 -41.5081 10 -41.3210
11 -41.3249 12 -41.1814 13 -41.2397 14 -41.2414 15 -41.0768
16 -41.5124 17 -41.4511 18 -41.4098 19 -41.2255 20 -41.2804
21 -41.2094 22 -41.4692 23 -41.4468 24 -57.4539 25 -59.2661
26 -59.2210 27 -58.9724 28 -58.9058 29 -57.6436 30 -57.4740
31 -93.0470 32 -93.0932 33 -79.8316 34 -79.7391 35 -79.6987
36 -79.7111
E-fermi : -5.6272 XC(G=0): -0.9391 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7488 1.00000
2 -24.6598 1.00000
3 -24.3273 1.00000
4 -24.1775 1.00000
5 -21.0538 1.00000
6 -17.2570 1.00000
7 -16.7463 1.00000
8 -16.4961 1.00000
9 -16.2407 1.00000
10 -16.1435 1.00000
11 -16.0032 1.00000
12 -15.8494 1.00000
13 -12.4560 1.00000
14 -12.0856 1.00000
15 -11.3968 1.00000
16 -11.3689 1.00000
17 -11.1486 1.00000
18 -10.6025 1.00000
19 -10.5608 1.00000
20 -10.4151 1.00000
21 -10.3515 1.00000
22 -10.2464 1.00000
23 -10.1246 1.00000
24 -10.0123 1.00000
25 -9.8241 1.00000
26 -9.7394 1.00000
27 -9.3124 1.00000
28 -9.1764 1.00000
29 -8.9761 1.00000
30 -8.9000 1.00000
31 -8.7616 1.00000
32 -8.3998 1.00000
33 -7.6431 1.00000
34 -7.5028 1.00000
35 -7.3325 1.00000
36 -7.2501 1.00000
37 -7.0192 1.00000
38 -6.9001 1.00000
39 -6.6689 1.00000
40 -6.1555 1.00060
41 -6.0778 1.00325
42 -5.9782 1.01621
43 -5.8766 1.03538
44 -5.7623 0.95109
45 -0.6275 -0.00000
46 -0.3524 -0.00000
47 -0.0352 0.00000
48 0.1556 0.00000
49 0.3432 0.00000
50 0.4178 0.00000
51 0.5043 0.00000
52 0.5753 0.00000
53 0.6178 0.00000
54 0.6596 0.00000
55 0.6954 0.00000
56 0.7908 0.00000
57 0.8654 0.00000
58 0.9170 0.00000
59 0.9863 0.00000
60 1.0191 0.00000
61 1.0842 0.00000
62 1.1152 0.00000
63 1.1949 0.00000
64 1.2208 0.00000
65 1.2372 0.00000
66 1.2862 0.00000
67 1.3560 0.00000
68 1.4264 0.00000
69 1.4492 0.00000
70 1.4797 0.00000
71 1.5573 0.00000
72 1.5972 0.00000
73 1.6114 0.00000
74 1.6430 0.00000
75 1.6676 0.00000
76 1.7327 0.00000
77 1.7873 0.00000
78 1.8210 0.00000
79 1.8811 0.00000
80 1.9135 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7484 1.00000
2 -24.6532 1.00000
3 -24.3270 1.00000
4 -24.1724 1.00000
5 -19.8262 1.00000
6 -17.2563 1.00000
7 -16.7453 1.00000
8 -16.4960 1.00000
9 -16.2406 1.00000
10 -16.1413 1.00000
11 -16.0021 1.00000
12 -15.8468 1.00000
13 -12.4552 1.00000
14 -12.0838 1.00000
15 -11.3687 1.00000
16 -11.1460 1.00000
17 -11.0459 1.00000
18 -10.6016 1.00000
19 -10.5606 1.00000
20 -10.4119 1.00000
21 -10.3484 1.00000
22 -10.2457 1.00000
23 -10.1238 1.00000
24 -10.0095 1.00000
25 -9.8207 1.00000
26 -9.7389 1.00000
27 -9.3112 1.00000
28 -9.1762 1.00000
29 -8.9752 1.00000
30 -8.8993 1.00000
31 -8.7612 1.00000
32 -8.3961 1.00000
33 -7.5100 1.00000
34 -7.3085 1.00000
35 -7.0539 1.00000
36 -6.9910 1.00000
37 -6.8992 1.00000
38 -6.6685 1.00000
39 -6.1531 1.00064
40 -6.0738 1.00351
41 -5.9738 1.01713
42 -5.8714 1.03546
43 -5.7550 0.93674
44 -4.2622 -0.00000
45 -0.5207 -0.00000
46 -0.3139 -0.00000
47 -0.0399 0.00000
48 0.1573 0.00000
49 0.3296 0.00000
50 0.4357 0.00000
51 0.5345 0.00000
52 0.6043 0.00000
53 0.6097 0.00000
54 0.6734 0.00000
55 0.7431 0.00000
56 0.8211 0.00000
57 0.8767 0.00000
58 0.9252 0.00000
59 0.9967 0.00000
60 1.0236 0.00000
61 1.0993 0.00000
62 1.1247 0.00000
63 1.1961 0.00000
64 1.2251 0.00000
65 1.2479 0.00000
66 1.2881 0.00000
67 1.3866 0.00000
68 1.4455 0.00000
69 1.4766 0.00000
70 1.5291 0.00000
71 1.5766 0.00000
72 1.6137 0.00000
73 1.6516 0.00000
74 1.6585 0.00000
75 1.6983 0.00000
76 1.7587 0.00000
77 1.8035 0.00000
78 1.8169 0.00000
79 1.8823 0.00000
80 1.9224 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
14.077 16.907 0.001 -0.001 -0.005 0.003 -0.005 -0.020
16.907 20.308 0.001 -0.001 -0.006 0.004 -0.006 -0.025
0.001 0.001 -7.497 0.006 -0.029 -10.426 0.010 -0.047
-0.001 -0.001 0.006 -7.348 0.010 0.010 -10.189 0.015
-0.005 -0.006 -0.029 0.010 -7.314 -0.047 0.015 -10.137
0.003 0.004 -10.426 0.010 -0.047 -13.856 0.016 -0.074
-0.005 -0.006 0.010 -10.189 0.015 0.016 -13.480 0.023
-0.020 -0.025 -0.047 0.015 -10.137 -0.074 0.023 -13.399
pseudopotential strength for first ion, spin component: 2
13.712 16.461 0.001 -0.002 -0.007 0.003 -0.005 -0.023
16.461 19.763 0.001 -0.002 -0.009 0.004 -0.006 -0.028
0.001 0.001 -7.020 -0.014 0.034 -9.666 -0.022 0.056
-0.002 -0.002 -0.014 -7.267 0.005 -0.022 -10.064 0.008
-0.007 -0.009 0.034 0.005 -7.228 0.056 0.008 -10.004
0.003 0.004 -9.666 -0.022 0.056 -12.653 -0.035 0.089
-0.005 -0.006 -0.022 -10.064 0.008 -0.035 -13.284 0.012
-0.023 -0.028 0.056 0.008 -10.004 0.089 0.012 -13.192
total augmentation occupancy for first ion, spin component: 1
5.976 -2.480 -0.187 0.278 1.241 0.049 -0.073 -0.325
-2.480 1.226 0.167 -0.247 -1.109 -0.031 0.046 0.206
-0.187 0.167 1.034 0.071 -0.192 -0.027 -0.026 0.047
0.278 -0.247 0.071 2.340 -0.010 -0.026 -0.436 0.024
1.241 -1.109 -0.192 -0.010 2.204 0.047 0.024 -0.306
0.049 -0.031 -0.027 -0.026 0.047 0.002 0.005 -0.008
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-0.325 0.206 0.047 0.024 -0.306 -0.008 -0.007 0.048
total augmentation occupancy for first ion, spin component: 2
-0.285 0.192 -0.001 0.003 0.015 -0.002 0.003 0.015
0.192 -0.096 0.000 -0.002 -0.010 0.002 -0.002 -0.010
-0.001 0.000 0.967 -0.050 0.153 -0.016 0.002 -0.004
0.003 -0.002 -0.050 0.008 -0.009 0.002 0.011 -0.000
0.015 -0.010 0.153 -0.009 0.027 -0.004 -0.000 0.008
-0.002 0.002 -0.016 0.002 -0.004 0.000 -0.000 0.000
0.003 -0.002 0.002 0.011 -0.000 -0.000 -0.004 0.000
0.015 -0.010 -0.004 -0.000 0.008 0.000 0.000 -0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 3013.13934 972.77289 1738.78442 -1086.72988 198.50823 277.73751
Hartree 3837.81942 2175.51908 2683.20159 -884.96499 163.34462 238.07268
E(xc) -340.84897 -342.06356 -340.84472 -0.52928 0.05287 0.06216
Local -7744.45992 -4065.87865 -5297.83389 1951.34774 -360.81451 -514.67338
n-local -128.81433 -129.16213 -131.99856 -2.64720 1.08999 1.65843
augment 16.97225 18.15543 17.49445 1.25490 -0.15752 -0.44644
Kinetic 1334.04727 1358.56257 1320.06199 22.16413 -2.02398 -2.87043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7964661 -5.7458950 -4.7862445 -0.1045766 -0.0002971 -0.4594694
in kB -2.0637703 -2.0457651 -1.7040917 -0.0372334 -0.0001058 -0.1635892
external PRESSURE = -1.9378757 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.603E+02 -.193E+02 -.918E+01 0.287E+02 0.241E+02 0.213E+01 0.315E+02 -.477E+01 0.691E+01 0.273E-03 0.122E-03 0.480E-04
-.412E+02 -.789E-01 -.645E+02 0.441E+02 -.615E-01 0.709E+02 -.287E+01 0.131E+00 -.629E+01 0.523E-04 -.484E-06 0.419E-04
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0.219E+02 -.756E+02 0.314E+02 -.216E+02 0.811E+02 -.309E+02 -.326E+00 -.549E+01 -.459E+00 -.464E-04 0.362E-04 -.489E-04
0.465E+01 0.725E+01 0.869E+02 -.293E+01 -.861E+01 -.921E+02 -.172E+01 0.135E+01 0.519E+01 -.330E-04 0.634E-06 -.181E-04
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-.269E+02 -.534E+01 0.879E+02 0.288E+02 0.701E+01 -.930E+02 -.190E+01 -.167E+01 0.505E+01 0.216E-04 -.184E-04 -.342E-04
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0.510E+02 0.269E+02 0.431E+02 -.566E+02 -.269E+02 -.432E+02 0.565E+01 -.615E-01 0.846E-01 -.115E-04 -.398E-04 -.516E-04
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-.166E+02 -.535E+02 -.611E+02 0.182E+02 0.552E+02 0.659E+02 -.163E+01 -.163E+01 -.485E+01 0.561E-05 0.204E-04 0.524E-04
-.423E+02 -.510E+02 0.388E+02 0.464E+02 0.518E+02 -.422E+02 -.407E+01 -.821E+00 0.346E+01 0.207E-04 0.283E-04 -.341E-04
-.863E+01 -.770E+02 0.645E+01 0.697E+01 0.815E+02 -.839E+01 0.170E+01 -.467E+01 0.198E+01 0.217E-04 0.422E-04 0.155E-04
-.103E+02 -.223E+02 -.794E+02 0.951E+01 0.223E+02 0.847E+02 0.796E+00 0.210E-01 -.529E+01 0.192E-04 0.287E-04 0.717E-04
-.763E+02 -.265E+02 -.522E+01 0.816E+02 0.262E+02 0.441E+01 -.532E+01 0.323E+00 0.825E+00 0.766E-04 0.281E-04 0.183E-04
0.720E+01 0.160E+02 -.868E+02 -.742E+01 -.160E+02 0.921E+02 0.206E+00 0.412E-01 -.530E+01 -.482E-05 -.172E-04 0.658E-04
0.291E+02 0.825E+02 -.329E+01 -.307E+02 -.874E+02 0.184E+01 0.157E+01 0.486E+01 0.144E+01 -.302E-04 -.536E-04 0.102E-04
0.280E+02 0.772E+02 -.102E+03 -.269E+02 -.745E+02 0.999E+02 -.692E+00 -.269E+01 0.213E+01 -.321E-05 -.913E-04 0.121E-03
0.153E+03 -.660E+02 0.197E+03 -.157E+03 0.687E+02 -.202E+03 0.354E+01 -.270E+01 0.438E+01 -.197E-03 -.132E-04 -.148E-03
0.224E+03 -.869E+02 -.710E+02 -.229E+03 0.901E+02 0.714E+02 0.523E+01 -.322E+01 -.349E+00 -.358E-03 0.355E-04 0.758E-04
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-.209E+03 0.117E+03 -.914E+01 0.216E+03 -.118E+03 0.812E+01 -.646E+01 0.120E+01 0.808E+00 0.126E-03 -.386E-04 0.554E-04
-.811E+01 -.178E+03 -.172E+02 0.756E+01 0.175E+03 0.172E+02 0.528E+00 0.315E+01 -.683E-02 0.946E-06 0.127E-03 0.293E-04
-.970E+02 -.127E+03 -.837E+02 0.957E+02 0.126E+03 0.821E+02 0.131E+01 0.174E+01 0.149E+01 0.101E-03 0.132E-03 0.141E-03
-.150E+02 -.293E+02 -.740E+02 0.152E+02 0.315E+02 0.747E+02 -.289E+00 -.188E+01 -.631E+00 0.761E-04 -.699E-04 0.172E-03
-.545E+00 -.329E+02 -.469E+02 0.214E+01 0.348E+02 0.473E+02 -.144E+01 -.194E+01 -.417E+00 -.993E-04 -.862E-05 0.264E-04
0.673E+02 0.137E+03 0.146E+03 -.514E+02 -.167E+03 -.149E+03 -.160E+02 0.293E+02 0.353E+01 -.407E-03 -.140E-03 -.521E-03
0.124E+03 0.112E+03 -.205E+03 -.116E+03 -.138E+03 0.225E+03 -.815E+01 0.264E+02 -.198E+02 -.616E-03 -.255E-04 0.322E-03
-.163E+03 -.128E+03 0.169E+03 0.180E+03 0.157E+03 -.174E+03 -.170E+02 -.290E+02 0.569E+01 0.121E-03 -.803E-04 -.437E-03
-.294E+01 0.205E+03 -.167E+03 -.202E+02 -.223E+03 0.186E+03 0.224E+02 0.187E+02 -.181E+02 0.256E-03 -.262E-03 0.167E-03
-----------------------------------------------------------------------------------------------
-.113E+02 -.335E+02 0.833E+01 0.462E-13 0.000E+00 -.853E-13 0.113E+02 0.336E+02 -.831E+01 -.746E-03 -.489E-03 -.251E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.80680 6.90531 8.90617 -0.117368 0.017360 -0.144838
14.26762 6.87973 9.83254 0.097644 -0.009802 0.125222
14.59444 6.74589 8.24725 0.006177 -0.002853 0.026245
3.03279 7.75454 5.51150 -0.003397 -0.019833 0.018965
4.15895 9.14691 5.51709 0.012325 0.002029 0.002922
4.42701 7.78610 4.39651 0.007972 -0.011458 -0.014168
2.22595 8.22387 9.86077 -0.006895 -0.010549 0.015779
3.01291 9.55353 8.97123 0.013585 0.003722 -0.006394
2.14553 8.26346 8.07921 -0.006341 -0.016388 -0.027258
8.40383 6.44906 4.42341 -0.001891 -0.005163 -0.029045
8.38976 5.09651 5.59234 -0.019116 0.011328 0.009698
6.93014 6.13018 5.39159 0.004680 0.014363 0.034105
10.69709 4.16081 8.58703 0.147851 -0.032063 0.118163
10.67791 5.23255 7.17950 0.193444 0.029576 -0.244353
11.24502 5.87637 8.74260 -0.247659 -0.081838 0.027367
4.95444 10.33706 7.56825 -0.001052 0.005541 -0.001593
6.10877 9.99521 8.86653 0.005674 -0.009043 -0.000151
6.60579 9.83123 7.16435 0.002486 -0.012040 0.001136
8.83287 9.32051 8.38078 0.033626 -0.173701 0.042266
9.01913 8.35071 9.87784 0.025643 0.065557 -0.017911
10.27597 8.28839 8.61979 0.000463 0.090283 0.014999
6.51148 6.67064 9.62179 -0.019810 0.003518 0.037929
6.21916 5.65879 8.21126 -0.036994 -0.043169 -0.003005
6.54540 6.66653 8.51950 0.379296 -0.080395 -0.056203
4.09090 8.04985 5.41047 0.023626 0.011034 0.008985
2.79028 8.47190 8.94993 0.024335 0.000659 0.033351
8.03296 6.12465 5.40579 0.123460 0.112733 0.123725
10.51224 5.19353 8.26327 0.315665 -0.173392 -0.210941
5.77654 9.66916 7.86908 -0.020036 0.037336 -0.011578
9.19020 8.36003 8.78967 -0.065866 -0.121445 -0.075645
8.36428 6.85480 8.02776 -0.086853 0.266355 0.010931
5.25811 7.86636 7.89620 0.152859 -0.025248 0.056378
4.90650 7.36149 6.35205 -0.048405 -0.017460 -0.059798
3.97192 7.68004 8.93073 -0.048617 -0.001204 0.000248
8.54122 7.04502 6.38293 -0.099238 -0.144780 -0.037467
9.16121 5.48419 8.55194 -0.741271 0.320430 0.231934
-----------------------------------------------------------------------------------
total drift: 0.027102 0.003550 0.022644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1269905914 eV
energy without entropy= -192.1648885636 energy(sigma->0) = -192.13962325
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %