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 0.812 0.391 0.590- 2 1.04 3 1.04
2 0.829 0.421 0.648- 1 1.04
3 0.851 0.402 0.546- 1 1.04
4 0.143 0.520 0.364- 25 1.10
5 0.195 0.617 0.372- 25 1.10
6 0.214 0.532 0.293- 25 1.10
7 0.101 0.556 0.657- 26 1.10
8 0.143 0.645 0.600- 26 1.10
9 0.097 0.562 0.538- 26 1.10
10 0.412 0.438 0.294- 27 1.10
11 0.409 0.348 0.371- 27 1.10
12 0.337 0.417 0.356- 27 1.10
13 0.517 0.273 0.573- 28 1.10
14 0.524 0.350 0.483- 28 1.10
15 0.542 0.385 0.594- 28 1.11
16 0.239 0.696 0.505- 29 1.10
17 0.295 0.671 0.593- 29 1.10
18 0.322 0.661 0.481- 29 1.10
19 0.433 0.621 0.559- 30 1.10
20 0.441 0.558 0.659- 30 1.10
21 0.504 0.553 0.576- 30 1.10
22 0.315 0.451 0.641- 24 1.10
23 0.299 0.382 0.548- 24 1.10
24 0.316 0.450 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.195 0.544 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.130 0.573 0.597- 7 1.10 8 1.10 9 1.10 34 1.42
27 0.392 0.416 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.509 0.343 0.553- 13 1.10 14 1.10 15 1.11 36 1.43
29 0.279 0.650 0.526- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.450 0.557 0.587- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.406 0.461 0.534- 35 1.66 36 1.66 30 1.87 24 1.87
32 0.253 0.530 0.526- 33 1.66 34 1.66 24 1.86 29 1.88
33 0.235 0.498 0.423- 25 1.42 32 1.66
34 0.188 0.518 0.594- 26 1.42 32 1.66
35 0.416 0.476 0.425- 27 1.43 31 1.66
36 0.440 0.364 0.566- 28 1.43 31 1.66
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)
0.811799410 0.391168620 0.589764200
0.828630680 0.421115380 0.648030120
0.851387170 0.402034490 0.546118980
0.142596570 0.520111450 0.363721220
0.194738410 0.616959220 0.372242550
0.214021760 0.531984220 0.293063960
0.101122080 0.556399470 0.656972360
0.142935500 0.644755140 0.599884120
0.097413650 0.562319150 0.538122680
0.412031550 0.438392200 0.293929960
0.409190820 0.347511700 0.371089870
0.337072070 0.417124980 0.355892330
0.516514920 0.273083380 0.572932720
0.524175170 0.350160960 0.482571030
0.541937990 0.385498260 0.594253430
0.239070540 0.695648970 0.505043460
0.294902580 0.671158090 0.593446790
0.321820040 0.660520170 0.480772930
0.432969210 0.620925380 0.559006030
0.441380890 0.558441860 0.659260640
0.504386120 0.553026780 0.575814810
0.315003020 0.450994260 0.641351280
0.299339440 0.382430630 0.548346700
0.316453040 0.449640880 0.567796230
0.194673670 0.544244230 0.360687580
0.129866260 0.573267710 0.596715870
0.392189470 0.416371500 0.358640760
0.508990190 0.342675750 0.552869800
0.279318050 0.650254750 0.526221960
0.450133450 0.557200100 0.586901730
0.406217250 0.460628670 0.534226580
0.252859390 0.530157120 0.526363370
0.235401580 0.497575070 0.422895390
0.187513150 0.517874010 0.594000970
0.416133120 0.476402110 0.425286110
0.440067850 0.364270300 0.565671080
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)
0.81179941 0.39116862 0.58976420
0.82863068 0.42111538 0.64803012
0.85138717 0.40203449 0.54611898
0.14259657 0.52011145 0.36372122
0.19473841 0.61695922 0.37224255
0.21402176 0.53198422 0.29306396
0.10112208 0.55639947 0.65697236
0.14293550 0.64475514 0.59988412
0.09741365 0.56231915 0.53812268
0.41203155 0.43839220 0.29392996
0.40919082 0.34751170 0.37108987
0.33707207 0.41712498 0.35589233
0.51651492 0.27308338 0.57293272
0.52417517 0.35016096 0.48257103
0.54193799 0.38549826 0.59425343
0.23907054 0.69564897 0.50504346
0.29490258 0.67115809 0.59344679
0.32182004 0.66052017 0.48077293
0.43296921 0.62092538 0.55900603
0.44138089 0.55844186 0.65926064
0.50438612 0.55302678 0.57581481
0.31500302 0.45099426 0.64135128
0.29933944 0.38243063 0.54834670
0.31645304 0.44964088 0.56779623
0.19467367 0.54424423 0.36068758
0.12986626 0.57326771 0.59671587
0.39218947 0.41637150 0.35864076
0.50899019 0.34267575 0.55286980
0.27931805 0.65025475 0.52622196
0.45013345 0.55720010 0.58690173
0.40621725 0.46062867 0.53422658
0.25285939 0.53015712 0.52636337
0.23540158 0.49757507 0.42289539
0.18751315 0.51787401 0.59400097
0.41613312 0.47640211 0.42528611
0.44006785 0.36427030 0.56567108
position of ions in cartesian coordinates (Angst):
16.23598820 5.86752930 8.84646300
16.57261360 6.31673070 9.72045180
17.02774340 6.03051735 8.19178470
2.85193140 7.80167175 5.45581830
3.89476820 9.25438830 5.58363825
4.28043520 7.97976330 4.39595940
2.02244160 8.34599205 9.85458540
2.85871000 9.67132710 8.99826180
1.94827300 8.43478725 8.07184020
8.24063100 6.57588300 4.40894940
8.18381640 5.21267550 5.56634805
6.74144140 6.25687470 5.33838495
10.33029840 4.09625070 8.59399080
10.48350340 5.25241440 7.23856545
10.83875980 5.78247390 8.91380145
4.78141080 10.43473455 7.57565190
5.89805160 10.06737135 8.90170185
6.43640080 9.90780255 7.21159395
8.65938420 9.31388070 8.38509045
8.82761780 8.37662790 9.88890960
10.08772240 8.29540170 8.63722215
6.30006040 6.76491390 9.62026920
5.98678880 5.73645945 8.22520050
6.32906080 6.74461320 8.51694345
3.89347340 8.16366345 5.41031370
2.59732520 8.59901565 8.95073805
7.84378940 6.24557250 5.37961140
10.17980380 5.14013625 8.29304700
5.58636100 9.75382125 7.89332940
9.00266900 8.35800150 8.80352595
8.12434500 6.90943005 8.01339870
5.05718780 7.95235680 7.89545055
4.70803160 7.46362605 6.34343085
3.75026300 7.76811015 8.91001455
8.32266240 7.14603165 6.37929165
8.80135700 5.46405450 8.48506620
--------------------------------------------------------------------------------------------------------
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 541230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4074. 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 2538
Maximum index for augmentation-charges 2262 (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) : 0.6214367E+03 (-0.2139545E+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 = 5561.08099016
-Hartree energ DENC = -8126.20351819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03737304
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00176574
eigenvalues EBANDS = -610.63495824
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.43672364 eV
energy without entropy = 621.43848938 energy(sigma->0) = 621.43731222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5406007E+03 (-0.4853963E+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 = 5561.08099016
-Hartree energ DENC = -8126.20351819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03737304
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01360628
eigenvalues EBANDS = -1151.25104544
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.83600845 eV
energy without entropy = 80.82240217 energy(sigma->0) = 80.83147303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2285493E+03 (-0.2268301E+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 = 5561.08099016
-Hartree energ DENC = -8126.20351819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03737304
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00254938
eigenvalues EBANDS = -1379.78928841
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.71329142 eV
energy without entropy = -147.71584080 energy(sigma->0) = -147.71414121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2156227E+02 (-0.2141414E+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 = 5561.08099016
-Hartree energ DENC = -8126.20351819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03737304
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01440088
eigenvalues EBANDS = -1401.36341203
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.27556354 eV
energy without entropy = -169.28996442 energy(sigma->0) = -169.28036384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4668562E+00 (-0.4655775E+00)
number of electron 86.9999971 magnetization 30.9695110
augmentation part 4.2628565 magnetization 30.1116481
Broyden mixing:
rms(total) = 0.41828E+01 rms(broyden)= 0.41803E+01
rms(prec ) = 0.43557E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8126.20351819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03737304
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01485372
eigenvalues EBANDS = -1401.83072107
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.74241974 eV
energy without entropy = -169.75727346 energy(sigma->0) = -169.74737098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9841878E+02 (-0.2404571E+02)
number of electron 86.9999979 magnetization 26.4597620
augmentation part 3.8618167 magnetization 25.1557355
Broyden mixing:
rms(total) = 0.20298E+01 rms(broyden)= 0.20288E+01
rms(prec ) = 0.21140E+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 = 5561.08099016
-Hartree energ DENC = -8328.65380506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.60562497
PAW double counting = 4237.17874562 -4216.70274005
entropy T*S EENTRO = 0.01681799
eigenvalues EBANDS = -1195.27751353
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.32363809 eV
energy without entropy = -71.34045607 energy(sigma->0) = -71.32924408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5019673E+02 (-0.4026143E+01)
number of electron 86.9999981 magnetization 22.4631200
augmentation part 3.5868811 magnetization 21.2286609
Broyden mixing:
rms(total) = 0.12844E+01 rms(broyden)= 0.12841E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
1.0465 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8433.43139839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.67572255
PAW double counting = 5746.51696882 -5726.78231335
entropy T*S EENTRO = 0.01667482
eigenvalues EBANDS = -1104.02525491
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.52036850 eV
energy without entropy = -121.53704332 energy(sigma->0) = -121.52592677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1491692E+02 (-0.6381705E+00)
number of electron 86.9999981 magnetization 16.9128304
augmentation part 3.5708862 magnetization 15.7533796
Broyden mixing:
rms(total) = 0.82341E+00 rms(broyden)= 0.82333E+00
rms(prec ) = 0.84720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
1.7139 1.1176 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8473.07575186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.82299033
PAW double counting = 6654.99002234 -6635.13278492
entropy T*S EENTRO = 0.01891795
eigenvalues EBANDS = -1070.56991393
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.43728812 eV
energy without entropy = -136.45620608 energy(sigma->0) = -136.44359411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2865448E+02 (-0.1238108E+01)
number of electron 86.9999981 magnetization 13.7524520
augmentation part 3.5853266 magnetization 12.6543610
Broyden mixing:
rms(total) = 0.40787E+00 rms(broyden)= 0.40770E+00
rms(prec ) = 0.41791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
2.2081 1.3114 0.7645 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8509.71107129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.59041849
PAW double counting = 7478.15897178 -7458.13263714
entropy T*S EENTRO = 0.02626029
eigenvalues EBANDS = -1042.53293993
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.09176582 eV
energy without entropy = -165.11802612 energy(sigma->0) = -165.10051925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1159404E+02 (-0.5633427E+00)
number of electron 86.9999981 magnetization 10.4035112
augmentation part 3.5576433 magnetization 9.3240787
Broyden mixing:
rms(total) = 0.31028E+00 rms(broyden)= 0.31015E+00
rms(prec ) = 0.31887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
1.8980 1.8980 0.8294 0.8294 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8524.15307366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.99885056
PAW double counting = 7635.15583689 -7615.08147054
entropy T*S EENTRO = 0.03294950
eigenvalues EBANDS = -1032.14812614
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.68580141 eV
energy without entropy = -176.71875091 energy(sigma->0) = -176.69678458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6881988E+01 (-0.3311386E+00)
number of electron 86.9999981 magnetization 6.4948503
augmentation part 3.5339417 magnetization 5.4643202
Broyden mixing:
rms(total) = 0.21177E+00 rms(broyden)= 0.21169E+00
rms(prec ) = 0.21743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
2.5759 2.5759 1.1517 0.8845 0.7079 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8525.87688603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.71163000
PAW double counting = 7541.68128639 -7521.53314499
entropy T*S EENTRO = 0.02994021
eigenvalues EBANDS = -1032.08984745
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.56778990 eV
energy without entropy = -183.59773011 energy(sigma->0) = -183.57776997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4685043E+01 (-0.2344102E+00)
number of electron 86.9999980 magnetization 5.0790570
augmentation part 3.5289789 magnetization 4.1151125
Broyden mixing:
rms(total) = 0.14219E+00 rms(broyden)= 0.14203E+00
rms(prec ) = 0.14698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
3.0040 2.5028 1.2268 0.7846 0.6399 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8527.15602352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.80278452
PAW double counting = 7456.98743285 -7436.74992050
entropy T*S EENTRO = 0.02784243
eigenvalues EBANDS = -1031.67418072
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.25283296 eV
energy without entropy = -188.28067539 energy(sigma->0) = -188.26211377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1071259E+01 (-0.2558681E-01)
number of electron 86.9999981 magnetization 3.4383210
augmentation part 3.5232681 magnetization 2.4642224
Broyden mixing:
rms(total) = 0.92862E-01 rms(broyden)= 0.92829E-01
rms(prec ) = 0.96840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
4.2593 2.3092 1.2977 0.8272 0.8272 0.8917 0.6200 0.7432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8528.62584051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.88524675
PAW double counting = 7433.04373768 -7412.80904477
entropy T*S EENTRO = 0.03451716
eigenvalues EBANDS = -1030.36194034
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.32409206 eV
energy without entropy = -189.35860921 energy(sigma->0) = -189.33559778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1062172E+01 (-0.2433632E-01)
number of electron 86.9999981 magnetization 2.8195334
augmentation part 3.5304283 magnetization 1.8708772
Broyden mixing:
rms(total) = 0.76156E-01 rms(broyden)= 0.75996E-01
rms(prec ) = 0.81107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
4.5836 2.1313 1.7182 0.9524 0.9524 0.6876 0.6166 0.6911 0.6911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8527.78308739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.76969847
PAW double counting = 7387.90613797 -7367.65894419
entropy T*S EENTRO = 0.03278106
eigenvalues EBANDS = -1031.16208162
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.38626373 eV
energy without entropy = -190.41904479 energy(sigma->0) = -190.39719075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3410948E+00 (-0.4907995E-02)
number of electron 86.9999981 magnetization 1.9794127
augmentation part 3.5285845 magnetization 1.0508141
Broyden mixing:
rms(total) = 0.45589E-01 rms(broyden)= 0.45538E-01
rms(prec ) = 0.48064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
5.3312 2.0721 1.8774 1.1470 0.9174 0.9174 0.6835 0.6218 0.7072 0.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8528.65411923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.47395800
PAW double counting = 7387.75406077 -7367.52452446
entropy T*S EENTRO = 0.03515644
eigenvalues EBANDS = -1030.32112199
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.72735850 eV
energy without entropy = -190.76251494 energy(sigma->0) = -190.73907731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5963501E+00 (-0.4399685E-02)
number of electron 86.9999981 magnetization 1.4818788
augmentation part 3.5262160 magnetization 0.5637455
Broyden mixing:
rms(total) = 0.30669E-01 rms(broyden)= 0.30617E-01
rms(prec ) = 0.32636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
5.8128 2.3000 2.3000 1.3298 1.0501 0.6922 0.6922 0.9316 0.7535 0.6271
0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8528.07668903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.81858999
PAW double counting = 7367.84983316 -7347.62431944
entropy T*S EENTRO = 0.03519921
eigenvalues EBANDS = -1030.83555449
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.32370864 eV
energy without entropy = -191.35890784 energy(sigma->0) = -191.33544171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3734622E+00 (-0.1591104E-02)
number of electron 86.9999981 magnetization 1.2319476
augmentation part 3.5235893 magnetization 0.3254632
Broyden mixing:
rms(total) = 0.16617E-01 rms(broyden)= 0.16573E-01
rms(prec ) = 0.17940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
6.2598 2.5306 2.5306 1.3797 0.9376 0.9376 0.9732 0.6806 0.6806 0.7582
0.6328 0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8527.99994228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46417199
PAW double counting = 7377.15811187 -7356.93812029
entropy T*S EENTRO = 0.03524494
eigenvalues EBANDS = -1030.92586901
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.69717081 eV
energy without entropy = -191.73241576 energy(sigma->0) = -191.70891913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2122124E+00 (-0.4152922E-03)
number of electron 86.9999981 magnetization 1.0703097
augmentation part 3.5246295 magnetization 0.1733086
Broyden mixing:
rms(total) = 0.95949E-02 rms(broyden)= 0.95783E-02
rms(prec ) = 0.10494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
6.6384 2.9014 2.4125 1.3517 1.3517 1.2903 0.6819 0.6819 0.8591 0.8591
0.7146 0.6468 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8527.45796464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22852707
PAW double counting = 7379.10951802 -7358.88758763
entropy T*S EENTRO = 0.03541499
eigenvalues EBANDS = -1031.44652294
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90938317 eV
energy without entropy = -191.94479815 energy(sigma->0) = -191.92118816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1472914E+00 (-0.3246050E-03)
number of electron 86.9999981 magnetization 1.0222680
augmentation part 3.5262795 magnetization 0.1312710
Broyden mixing:
rms(total) = 0.62750E-02 rms(broyden)= 0.62576E-02
rms(prec ) = 0.69886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6306
6.8607 3.4441 2.0906 2.0906 1.4753 0.9521 0.9521 0.6809 0.6809 0.8319
0.8319 0.6209 0.6583 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.77449254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.05237926
PAW double counting = 7382.69418478 -7362.46747591
entropy T*S EENTRO = 0.03544330
eigenvalues EBANDS = -1032.10594545
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05667459 eV
energy without entropy = -192.09211789 energy(sigma->0) = -192.06848902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6417434E-01 (-0.8813589E-04)
number of electron 86.9999981 magnetization 1.0080348
augmentation part 3.5255380 magnetization 0.1182862
Broyden mixing:
rms(total) = 0.31361E-02 rms(broyden)= 0.31299E-02
rms(prec ) = 0.37227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
6.9573 3.6628 2.2097 2.2097 1.4679 1.0188 1.0188 0.6823 0.6823 0.9018
0.9018 0.7189 0.7189 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.65942120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99247262
PAW double counting = 7387.69433489 -7367.46755518
entropy T*S EENTRO = 0.03541445
eigenvalues EBANDS = -1032.22532649
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12084893 eV
energy without entropy = -192.15626338 energy(sigma->0) = -192.13265374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1294659E-01 (-0.3601545E-04)
number of electron 86.9999981 magnetization 1.0023124
augmentation part 3.5246933 magnetization 0.1124236
Broyden mixing:
rms(total) = 0.17400E-02 rms(broyden)= 0.17343E-02
rms(prec ) = 0.22167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
7.0123 3.7822 2.3070 2.3070 1.3982 1.0428 1.0428 0.6826 0.6826 0.9558
0.9558 0.7869 0.7869 0.6765 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.59288179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98133156
PAW double counting = 7388.61768457 -7368.39145788
entropy T*S EENTRO = 0.03541002
eigenvalues EBANDS = -1032.29311396
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13379551 eV
energy without entropy = -192.16920554 energy(sigma->0) = -192.14559886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.2879402E-02 (-0.6774841E-05)
number of electron 86.9999981 magnetization 0.9991375
augmentation part 3.5247829 magnetization 0.1090328
Broyden mixing:
rms(total) = 0.11232E-02 rms(broyden)= 0.11226E-02
rms(prec ) = 0.15442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
7.0430 3.9186 2.3758 2.3758 1.4818 1.4818 0.9912 0.9912 0.6826 0.6826
0.9950 0.8639 0.8639 0.7334 0.6625 0.6214 0.6214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.48656349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97495666
PAW double counting = 7387.98871290 -7367.76219039
entropy T*S EENTRO = 0.03542518
eigenvalues EBANDS = -1032.39624775
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13667492 eV
energy without entropy = -192.17210010 energy(sigma->0) = -192.14848331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1528143E-02 (-0.7398080E-05)
number of electron 86.9999981 magnetization 0.9983399
augmentation part 3.5249223 magnetization 0.1079506
Broyden mixing:
rms(total) = 0.57429E-03 rms(broyden)= 0.57372E-03
rms(prec ) = 0.91412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
7.0640 4.0596 2.4683 2.4683 1.6023 1.6023 1.0161 1.0161 1.0611 0.6827
0.6827 0.8487 0.8487 0.8073 0.6930 0.6733 0.6214 0.6214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.38100376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97069500
PAW double counting = 7387.35052511 -7367.12411396
entropy T*S EENTRO = 0.03543548
eigenvalues EBANDS = -1032.49897290
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13820306 eV
energy without entropy = -192.17363854 energy(sigma->0) = -192.15001489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2622003E-03 (-0.1933109E-05)
number of electron 86.9999981 magnetization 0.9988868
augmentation part 3.5249591 magnetization 0.1083076
Broyden mixing:
rms(total) = 0.40497E-03 rms(broyden)= 0.40459E-03
rms(prec ) = 0.67069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
7.0666 4.1512 2.5384 2.5384 1.7418 1.7418 1.0279 1.0279 1.1531 0.6827
0.6827 0.9682 0.8938 0.8938 0.7586 0.6717 0.6572 0.6165 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.32833965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96910192
PAW double counting = 7387.03928370 -7366.81297559
entropy T*S EENTRO = 0.03543770
eigenvalues EBANDS = -1032.55020531
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13846526 eV
energy without entropy = -192.17390296 energy(sigma->0) = -192.15027783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3723340E-03 (-0.1847248E-05)
number of electron 86.9999981 magnetization 0.9997410
augmentation part 3.5249804 magnetization 0.1088824
Broyden mixing:
rms(total) = 0.27909E-03 rms(broyden)= 0.27840E-03
rms(prec ) = 0.43557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
7.0641 4.2729 2.7440 2.3980 2.3980 1.6169 1.0183 1.0183 1.2224 1.2224
0.6827 0.6827 0.8863 0.8863 0.8565 0.7323 0.6874 0.6184 0.6184 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.27231368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96731723
PAW double counting = 7386.69914178 -7366.47299158
entropy T*S EENTRO = 0.03543967
eigenvalues EBANDS = -1032.60466298
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13883759 eV
energy without entropy = -192.17427726 energy(sigma->0) = -192.15065082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.3319768E-03 (-0.9177450E-06)
number of electron 86.9999981 magnetization 0.9998632
augmentation part 3.5249805 magnetization 0.1088802
Broyden mixing:
rms(total) = 0.20678E-03 rms(broyden)= 0.20612E-03
rms(prec ) = 0.29230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
7.0698 4.4444 3.1266 2.4514 2.4514 1.4775 1.4775 1.0222 1.0222 0.6827
0.6827 1.0886 1.0886 1.0340 0.8434 0.8434 0.7262 0.6747 0.6151 0.6247
0.6247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.24624053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96656693
PAW double counting = 7386.66739277 -7366.44135386
entropy T*S EENTRO = 0.03544072
eigenvalues EBANDS = -1032.63020759
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13916957 eV
energy without entropy = -192.17461029 energy(sigma->0) = -192.15098315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2186828E-03 (-0.3600397E-06)
number of electron 86.9999981 magnetization 0.9999328
augmentation part 3.5249779 magnetization 0.1090108
Broyden mixing:
rms(total) = 0.11999E-03 rms(broyden)= 0.11957E-03
rms(prec ) = 0.17573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
7.0735 4.8059 3.5178 2.4977 2.4977 1.7430 1.7430 1.2133 1.2133 1.0135
1.0135 0.6827 0.6827 0.9739 0.8794 0.8794 0.7943 0.7201 0.6731 0.6209
0.6209 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.23466806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96586365
PAW double counting = 7386.74770680 -7366.52166938
entropy T*S EENTRO = 0.03544108
eigenvalues EBANDS = -1032.64129431
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13938825 eV
energy without entropy = -192.17482934 energy(sigma->0) = -192.15120195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1199355E-03 (-0.2291943E-06)
number of electron 86.9999981 magnetization 0.9999988
augmentation part 3.5249708 magnetization 0.1091470
Broyden mixing:
rms(total) = 0.92501E-04 rms(broyden)= 0.92371E-04
rms(prec ) = 0.12392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
7.0697 5.4714 3.8874 2.5626 2.5626 1.7877 1.7877 1.2994 1.2994 1.0176
1.0176 0.6827 0.6827 0.9821 0.9821 0.8607 0.8607 0.7606 0.7037 0.6460
0.6241 0.6241 0.6159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.23053981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96542095
PAW double counting = 7386.83326976 -7366.60722062
entropy T*S EENTRO = 0.03544154
eigenvalues EBANDS = -1032.64511197
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13950819 eV
energy without entropy = -192.17494973 energy(sigma->0) = -192.15132204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1671315E-04 (-0.7488866E-07)
number of electron 86.9999981 magnetization 0.9999988
augmentation part 3.5249681 magnetization 0.1091718
Broyden mixing:
rms(total) = 0.26357E-02 rms(broyden)= 0.26357E-02
rms(prec ) = 0.26861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
7.0697 5.4716 3.8874 2.5626 2.5626 1.7877 1.7877 1.2995 1.2995 1.0176
1.0176 0.6827 0.6827 0.9821 0.9821 0.8607 0.8607 0.7606 0.7037 0.6460
0.6241 0.6241 0.6159 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.23324067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96540661
PAW double counting = 7386.86318943 -7366.63713877
entropy T*S EENTRO = 0.03544199
eigenvalues EBANDS = -1032.64241546
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13952490 eV
energy without entropy = -192.17496689 energy(sigma->0) = -192.15133890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1661192E-08 (-0.1748204E-07)
number of electron 86.9999981 magnetization 0.9999988
augmentation part 3.5249681 magnetization 0.1091718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.08099016
-Hartree energ DENC = -8526.23324223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96540668
PAW double counting = 7386.86318887 -7366.63713821
entropy T*S EENTRO = 0.03544199
eigenvalues EBANDS = -1032.64241398
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13952490 eV
energy without entropy = -192.17496690 energy(sigma->0) = -192.15133890
--------------------------------------------------------------------------------------------------------
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 -73.3718 2 -43.3359 3 -43.3217 4 -41.5844 5 -41.6918
6 -41.5924 7 -41.5883 8 -41.6227 9 -41.5998 10 -41.3636
11 -41.3612 12 -41.2263 13 -41.4023 14 -41.3673 15 -41.3100
16 -41.6045 17 -41.5456 18 -41.5049 19 -41.4118 20 -41.4369
21 -41.4184 22 -41.5657 23 -41.5195 24 -57.5055 25 -59.3405
26 -59.3222 27 -59.0188 28 -59.0789 29 -57.7419 30 -57.6137
31 -93.0732 32 -93.1819 33 -79.9162 34 -79.8553 35 -79.7932
36 -79.7168
E-fermi : -5.7229 XC(G=0): -0.9763 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8400 1.00000
2 -24.6922 1.00000
3 -24.4215 1.00000
4 -24.2208 1.00000
5 -20.9373 1.00000
6 -17.3751 1.00000
7 -16.8674 1.00000
8 -16.5898 1.00000
9 -16.3190 1.00000
10 -16.3036 1.00000
11 -16.0748 1.00000
12 -15.9425 1.00000
13 -12.5425 1.00000
14 -12.1522 1.00000
15 -11.4482 1.00000
16 -11.2452 1.00000
17 -11.2140 1.00000
18 -10.6786 1.00000
19 -10.6461 1.00000
20 -10.4959 1.00000
21 -10.4460 1.00000
22 -10.3334 1.00000
23 -10.2066 1.00000
24 -10.0961 1.00000
25 -9.9169 1.00000
26 -9.8701 1.00000
27 -9.4159 1.00000
28 -9.2818 1.00000
29 -9.1174 1.00000
30 -9.0057 1.00000
31 -8.8508 1.00000
32 -8.5089 1.00000
33 -7.6136 1.00000
34 -7.5042 1.00000
35 -7.3884 1.00000
36 -7.2138 1.00000
37 -7.1388 1.00000
38 -6.9634 1.00000
39 -6.7556 1.00000
40 -6.2689 1.00039
41 -6.1681 1.00361
42 -6.0996 1.01144
43 -5.9672 1.03546
44 -5.8570 0.94911
45 -0.6721 -0.00000
46 -0.3616 0.00000
47 -0.1422 0.00000
48 0.1095 0.00000
49 0.2512 0.00000
50 0.3934 0.00000
51 0.4655 0.00000
52 0.4869 0.00000
53 0.5410 0.00000
54 0.6292 0.00000
55 0.7111 0.00000
56 0.7680 0.00000
57 0.8172 0.00000
58 0.8355 0.00000
59 0.8918 0.00000
60 0.9445 0.00000
61 1.0181 0.00000
62 1.0235 0.00000
63 1.1303 0.00000
64 1.1566 0.00000
65 1.1939 0.00000
66 1.2096 0.00000
67 1.3005 0.00000
68 1.3949 0.00000
69 1.4359 0.00000
70 1.4762 0.00000
71 1.5032 0.00000
72 1.5636 0.00000
73 1.5748 0.00000
74 1.6012 0.00000
75 1.6127 0.00000
76 1.7055 0.00000
77 1.7322 0.00000
78 1.7650 0.00000
79 1.7854 0.00000
80 1.8301 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8401 1.00000
2 -24.6922 1.00000
3 -24.4215 1.00000
4 -24.2208 1.00000
5 -19.7059 1.00000
6 -17.3750 1.00000
7 -16.8674 1.00000
8 -16.5898 1.00000
9 -16.3190 1.00000
10 -16.3036 1.00000
11 -16.0748 1.00000
12 -15.9425 1.00000
13 -12.5425 1.00000
14 -12.1522 1.00000
15 -11.4482 1.00000
16 -11.2140 1.00000
17 -10.8936 1.00000
18 -10.6786 1.00000
19 -10.6461 1.00000
20 -10.4959 1.00000
21 -10.4460 1.00000
22 -10.3334 1.00000
23 -10.2066 1.00000
24 -10.0961 1.00000
25 -9.9169 1.00000
26 -9.8701 1.00000
27 -9.4159 1.00000
28 -9.2818 1.00000
29 -9.1174 1.00000
30 -9.0057 1.00000
31 -8.8508 1.00000
32 -8.5089 1.00000
33 -7.6136 1.00000
34 -7.3884 1.00000
35 -7.1388 1.00000
36 -6.9634 1.00000
37 -6.9380 1.00000
38 -6.7556 1.00000
39 -6.2689 1.00039
40 -6.1681 1.00361
41 -6.0996 1.01144
42 -5.9672 1.03546
43 -5.8570 0.94910
44 -4.1413 -0.00000
45 -0.5927 -0.00000
46 -0.2973 0.00000
47 -0.1308 0.00000
48 0.1101 0.00000
49 0.2618 0.00000
50 0.4078 0.00000
51 0.4899 0.00000
52 0.5193 0.00000
53 0.5661 0.00000
54 0.6604 0.00000
55 0.7342 0.00000
56 0.7964 0.00000
57 0.8249 0.00000
58 0.8561 0.00000
59 0.9173 0.00000
60 0.9701 0.00000
61 1.0412 0.00000
62 1.0676 0.00000
63 1.1571 0.00000
64 1.1914 0.00000
65 1.2240 0.00000
66 1.2388 0.00000
67 1.3279 0.00000
68 1.4261 0.00000
69 1.4779 0.00000
70 1.5107 0.00000
71 1.5470 0.00000
72 1.5805 0.00000
73 1.6106 0.00000
74 1.6244 0.00000
75 1.6741 0.00000
76 1.7423 0.00000
77 1.7600 0.00000
78 1.7792 0.00000
79 1.8063 0.00000
80 1.8532 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
14.064 16.891 -0.002 -0.001 -0.004 -0.010 -0.004 -0.018
16.891 20.289 -0.003 -0.001 -0.005 -0.012 -0.005 -0.023
-0.002 -0.003 -7.443 0.041 0.071 -10.341 0.065 0.113
-0.001 -0.001 0.041 -7.349 -0.012 0.065 -10.190 -0.020
-0.004 -0.005 0.071 -0.012 -7.333 0.113 -0.020 -10.167
-0.010 -0.012 -10.341 0.065 0.113 -13.722 0.103 0.179
-0.004 -0.005 0.065 -10.190 -0.020 0.103 -13.482 -0.031
-0.018 -0.023 0.113 -0.020 -10.167 0.179 -0.031 -13.446
pseudopotential strength for first ion, spin component: 2
13.697 16.444 -0.004 -0.001 -0.007 -0.011 -0.004 -0.021
16.444 19.742 -0.005 -0.002 -0.008 -0.014 -0.005 -0.026
-0.004 -0.005 -7.058 -0.060 -0.077 -9.728 -0.097 -0.125
-0.001 -0.002 -0.060 -7.235 0.035 -0.097 -10.013 0.056
-0.007 -0.008 -0.077 0.035 -7.186 -0.125 0.056 -9.936
-0.011 -0.014 -9.728 -0.097 -0.125 -12.752 -0.154 -0.199
-0.004 -0.005 -0.097 -10.013 0.056 -0.154 -13.203 0.089
-0.021 -0.026 -0.125 0.056 -9.936 -0.199 0.089 -13.084
total augmentation occupancy for first ion, spin component: 1
5.937 -2.457 0.609 0.222 1.120 -0.160 -0.058 -0.294
-2.457 1.217 -0.545 -0.198 -1.002 0.101 0.037 0.187
0.609 -0.545 1.311 0.322 0.436 -0.095 -0.094 -0.098
0.222 -0.198 0.322 2.225 -0.173 -0.094 -0.402 0.069
1.120 -1.002 0.436 -0.173 2.026 -0.098 0.069 -0.269
-0.160 0.101 -0.095 -0.094 -0.098 0.013 0.018 0.015
-0.058 0.037 -0.094 -0.402 0.069 0.018 0.075 -0.015
-0.294 0.187 -0.098 0.069 -0.269 0.015 -0.015 0.042
total augmentation occupancy for first ion, spin component: 2
-0.285 0.192 0.007 0.003 0.014 0.007 0.003 0.013
0.192 -0.095 -0.005 -0.002 -0.009 -0.005 -0.002 -0.009
0.007 -0.005 0.746 -0.244 -0.356 -0.011 0.007 0.009
0.003 -0.002 -0.244 0.086 0.116 0.007 0.009 -0.004
0.014 -0.009 -0.356 0.116 0.173 0.009 -0.004 0.004
0.007 -0.005 -0.011 0.007 0.009 -0.001 -0.001 -0.001
0.003 -0.002 0.007 0.009 -0.004 -0.001 -0.004 0.001
0.013 -0.009 0.009 -0.004 0.004 -0.001 0.001 -0.002
------------------------ 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 2837.88841 1032.10021 1691.08963 -1097.20601 161.18579 154.20880
Hartree 3694.29151 2201.29697 2630.67228 -906.64390 123.52833 127.07754
E(xc) -341.03085 -341.91474 -340.91157 -0.24978 0.18358 -0.02153
Local -7426.43875 -4149.15384 -5199.24006 1981.81717 -283.23067 -280.37435
n-local -127.84499 -129.55539 -131.48928 -5.02927 0.18284 2.11266
augment 16.89163 18.10927 17.47941 1.64718 -0.04003 -0.50310
Kinetic 1334.66793 1357.48517 1320.95308 25.46385 -1.87846 -2.46895
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2266255 -5.2838856 -5.0980313 -0.2007745 -0.0686221 0.0310742
in kB -1.8608846 -1.8812715 -1.8151000 -0.0714836 -0.0244322 0.0110637
external PRESSURE = -1.8524187 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
-----------------------------------------------------------------------------------------------
0.327E+02 0.334E+02 0.134E+01 -.613E+02 -.489E+02 -.698E+01 0.286E+02 0.155E+02 0.560E+01 0.648E-04 0.268E-03 0.101E-03
-.180E+02 -.254E+02 -.579E+02 0.200E+02 0.283E+02 0.638E+02 -.201E+01 -.289E+01 -.584E+01 0.305E-04 0.687E-04 0.874E-04
-.446E+02 -.615E+01 0.421E+02 0.496E+02 0.710E+01 -.465E+02 -.505E+01 -.952E+00 0.443E+01 0.466E-04 0.397E-04 -.497E-05
0.833E+02 0.158E+02 0.288E+02 -.885E+02 -.176E+02 -.286E+02 0.523E+01 0.184E+01 -.200E+00 -.145E-03 -.286E-04 -.627E-04
0.251E+02 -.759E+02 0.279E+02 -.251E+02 0.813E+02 -.271E+02 0.915E-02 -.546E+01 -.788E+00 -.747E-04 0.874E-04 -.713E-04
0.946E+00 0.179E+01 0.872E+02 0.102E+01 -.273E+01 -.924E+02 -.197E+01 0.936E+00 0.518E+01 -.373E-04 -.149E-04 -.901E-04
0.608E+02 0.446E+01 -.638E+02 -.637E+02 -.576E+01 0.684E+02 0.294E+01 0.130E+01 -.462E+01 -.142E-03 0.179E-04 0.583E-04
0.228E+02 -.775E+02 -.196E+02 -.215E+02 0.829E+02 0.199E+02 -.126E+01 -.536E+01 -.274E+00 -.119E-03 0.767E-04 0.472E-04
0.749E+02 -.223E+01 0.362E+02 -.781E+02 0.140E+01 -.405E+02 0.327E+01 0.826E+00 0.436E+01 -.164E-03 0.239E-04 0.128E-06
-.298E+02 -.662E+01 0.870E+02 0.319E+02 0.832E+01 -.920E+02 -.203E+01 -.169E+01 0.498E+01 0.769E-04 0.102E-04 -.120E-03
-.218E+02 0.798E+02 0.286E+02 0.235E+02 -.850E+02 -.277E+02 -.169E+01 0.521E+01 -.903E+00 0.603E-04 -.119E-03 -.508E-04
0.498E+02 0.252E+02 0.452E+02 -.555E+02 -.251E+02 -.454E+02 0.564E+01 -.859E-01 0.214E+00 -.633E-04 -.539E-04 -.834E-04
-.353E+02 0.777E+02 -.216E+02 0.361E+02 -.832E+02 0.232E+02 -.792E+00 0.542E+01 -.156E+01 0.253E-04 -.541E-05 0.337E-04
-.564E+02 0.169E+02 0.575E+02 0.580E+02 -.164E+02 -.628E+02 -.157E+01 -.551E+00 0.531E+01 0.491E-04 0.181E-04 -.769E-04
-.704E+02 -.169E+02 -.420E+02 0.736E+02 0.199E+02 0.449E+02 -.327E+01 -.311E+01 -.305E+01 0.715E-04 0.543E-04 0.666E-04
0.390E+02 -.743E+02 0.150E+02 -.428E+02 0.777E+02 -.165E+02 0.386E+01 -.335E+01 0.153E+01 -.563E-04 0.797E-04 -.925E-05
-.172E+02 -.527E+02 -.621E+02 0.187E+02 0.543E+02 0.670E+02 -.153E+01 -.157E+01 -.490E+01 0.192E-04 0.614E-04 0.853E-04
-.447E+02 -.508E+02 0.368E+02 0.489E+02 0.515E+02 -.401E+02 -.417E+01 -.783E+00 0.335E+01 0.528E-04 0.582E-04 -.402E-04
-.119E+02 -.764E+02 0.616E+01 0.102E+02 0.811E+02 -.824E+01 0.165E+01 -.473E+01 0.206E+01 0.595E-04 0.575E-04 0.152E-04
-.131E+02 -.220E+02 -.791E+02 0.123E+02 0.221E+02 0.844E+02 0.825E+00 -.127E+00 -.532E+01 0.646E-04 0.336E-04 0.105E-03
-.814E+02 -.235E+02 -.613E+01 0.868E+02 0.232E+02 0.531E+01 -.533E+01 0.260E+00 0.813E+00 0.127E-03 0.234E-04 0.288E-04
0.609E+01 0.144E+02 -.873E+02 -.627E+01 -.144E+02 0.926E+02 0.186E+00 -.296E-01 -.528E+01 0.285E-04 -.274E-04 0.154E-03
0.300E+02 0.819E+02 -.395E+01 -.317E+02 -.868E+02 0.259E+01 0.164E+01 0.486E+01 0.135E+01 -.146E-04 -.139E-03 -.504E-05
0.269E+02 0.747E+02 -.103E+03 -.258E+02 -.723E+02 0.101E+03 -.111E+01 -.236E+01 0.220E+01 0.180E-03 -.145E-03 0.148E-03
0.150E+03 -.692E+02 0.198E+03 -.153E+03 0.720E+02 -.202E+03 0.355E+01 -.275E+01 0.437E+01 -.303E-03 0.536E-05 -.327E-03
0.217E+03 -.935E+02 -.729E+02 -.222E+03 0.969E+02 0.733E+02 0.511E+01 -.342E+01 -.473E+00 -.582E-03 0.142E-03 0.200E-03
-.890E+01 0.116E+03 0.218E+03 0.636E+01 -.120E+03 -.223E+03 0.253E+01 0.385E+01 0.470E+01 0.212E-03 -.456E-04 -.167E-03
-.216E+03 0.115E+03 -.189E+02 0.222E+03 -.117E+03 0.182E+02 -.599E+01 0.185E+01 0.771E+00 -.662E-04 0.905E-04 0.953E-04
-.139E+02 -.178E+03 -.194E+02 0.132E+02 0.175E+03 0.194E+02 0.643E+00 0.306E+01 0.615E-01 0.444E-04 0.300E-03 0.829E-04
-.113E+03 -.118E+03 -.881E+02 0.112E+03 0.116E+03 0.867E+02 0.139E+01 0.209E+01 0.138E+01 0.322E-03 0.123E-03 0.167E-03
-.300E+02 -.337E+02 -.748E+02 0.299E+02 0.350E+02 0.759E+02 0.722E-01 -.133E+01 -.111E+01 0.369E-03 -.165E-03 -.165E-04
-.424E+01 -.333E+02 -.477E+02 0.601E+01 0.350E+02 0.482E+02 -.179E+01 -.174E+01 -.564E+00 -.959E-04 0.812E-04 0.409E-04
0.611E+02 0.134E+03 0.148E+03 -.452E+02 -.164E+03 -.152E+03 -.159E+02 0.293E+02 0.378E+01 -.320E-03 -.289E-03 -.707E-03
0.123E+03 0.115E+03 -.200E+03 -.116E+03 -.142E+03 0.219E+03 -.717E+01 0.274E+02 -.187E+02 -.777E-03 0.282E-04 0.485E-03
-.176E+03 -.135E+03 0.161E+03 0.193E+03 0.165E+03 -.165E+03 -.169E+02 -.294E+02 0.456E+01 0.605E-03 0.224E-03 -.163E-03
-.817E+01 0.213E+03 -.150E+03 -.166E+02 -.233E+03 0.164E+03 0.248E+02 0.194E+02 -.146E+02 0.126E-03 -.205E-03 0.206E-03
-----------------------------------------------------------------------------------------------
-.123E+02 -.515E+02 0.720E+01 0.711E-13 0.853E-13 0.568E-13 0.123E+02 0.515E+02 -.721E+01 -.325E-03 0.736E-03 0.213E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
16.23599 5.86753 8.84646 0.000015 -0.010034 -0.044150
16.57261 6.31673 9.72045 0.013625 0.013998 0.030414
17.02774 6.03052 8.19178 -0.015207 -0.005420 0.015046
2.85193 7.80167 5.45582 0.006019 0.003796 0.001340
3.89477 9.25439 5.58364 0.004590 -0.002096 -0.005370
4.28044 7.97976 4.39596 -0.002948 -0.005042 0.004143
2.02244 8.34599 9.85459 0.006712 -0.000699 -0.006011
2.85871 9.67133 8.99826 -0.001970 -0.005669 0.000123
1.94827 8.43479 8.07184 0.005428 -0.001047 0.007904
8.24063 6.57588 4.40895 0.003433 0.001454 -0.011804
8.18382 5.21268 5.56635 0.000955 -0.014822 0.006786
6.74144 6.25687 5.33838 -0.013408 0.005852 0.001335
10.33030 4.09625 8.59399 0.000360 -0.077305 0.023236
10.48350 5.25241 7.23857 -0.002724 -0.011661 -0.016825
10.83876 5.78247 8.91380 -0.110191 -0.113188 -0.087601
4.78141 10.43473 7.57565 0.006754 -0.007671 0.001733
5.89805 10.06737 8.90170 0.002351 0.000580 -0.005843
6.43640 9.90780 7.21159 -0.003684 0.000162 0.000065
8.65938 9.31388 8.38509 -0.017063 0.020786 -0.010736
8.82762 8.37663 9.88891 0.003784 -0.002552 0.028660
10.08772 8.29540 8.63722 0.027207 0.000716 -0.009369
6.30006 6.76491 9.62027 0.000479 -0.003171 0.007910
5.98679 5.73646 8.22520 0.003976 -0.008952 -0.005819
6.32906 6.74461 8.51694 -0.015006 0.010455 -0.002686
3.89347 8.16366 5.41031 0.002844 -0.006232 0.000001
2.59733 8.59902 8.95074 0.000457 -0.004512 0.000112
7.84379 6.24557 5.37961 -0.004061 0.014745 0.011587
10.17980 5.14014 8.29305 0.046196 0.230605 0.090469
5.58636 9.75382 7.89333 0.003638 -0.001375 -0.002297
9.00267 8.35800 8.80353 -0.008403 -0.011232 -0.004209
8.12434 6.90943 8.01340 0.035672 -0.039249 -0.012821
5.05719 7.95236 7.89545 -0.018302 0.018385 -0.007408
4.70803 7.46363 6.34343 0.002848 -0.001957 -0.000781
3.75026 7.76811 8.91001 0.000852 -0.000126 0.001772
8.32266 7.14603 6.37929 0.003955 0.013464 0.019617
8.80136 5.46405 8.48507 0.030816 -0.000985 -0.018521
-----------------------------------------------------------------------------------
total drift: 0.022524 0.005906 -0.010661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1395249042 eV
energy without entropy= -192.1749668951 energy(sigma->0) = -192.15133890
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %