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 2024.08.17 14:45:45
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 0.664 0.479 0.595- 3 1.04 2 1.04
2 0.683 0.458 0.656- 1 1.04
3 0.695 0.449 0.550- 1 1.04
4 0.153 0.516 0.368- 25 1.10
5 0.210 0.608 0.367- 25 1.10
6 0.223 0.517 0.293- 25 1.10
7 0.113 0.546 0.657- 26 1.10
8 0.152 0.635 0.598- 26 1.11
9 0.109 0.549 0.539- 26 1.11
10 0.422 0.428 0.295- 27 1.10
11 0.421 0.338 0.372- 27 1.10
12 0.348 0.407 0.361- 27 1.10
13 0.543 0.280 0.573- 28 1.10
14 0.539 0.350 0.476- 28 1.11
15 0.570 0.395 0.580- 28 1.12
16 0.249 0.687 0.504- 29 1.10
17 0.307 0.665 0.591- 29 1.10
18 0.332 0.655 0.477- 29 1.10
19 0.443 0.623 0.559- 30 1.10
20 0.453 0.557 0.658- 30 1.10
21 0.516 0.554 0.575- 30 1.10
22 0.328 0.443 0.641- 24 1.10
23 0.314 0.376 0.547- 24 1.10
24 0.331 0.443 0.568- 22 1.10 23 1.10 32 1.87 31 1.89
25 0.206 0.535 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.142 0.563 0.597- 7 1.10 9 1.11 8 1.11 34 1.42
27 0.403 0.407 0.361- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.532 0.348 0.549- 13 1.10 14 1.11 15 1.12 36 1.44
29 0.291 0.643 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.461 0.559 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.421 0.459 0.536- 35 1.66 36 1.70 30 1.86 24 1.89
32 0.266 0.523 0.527- 34 1.66 33 1.66 24 1.87 29 1.88
33 0.247 0.489 0.424- 25 1.42 32 1.66
34 0.201 0.511 0.595- 26 1.42 32 1.66
35 0.430 0.467 0.426- 27 1.43 31 1.66
36 0.465 0.370 0.575- 28 1.44 31 1.70
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)
0.663511260 0.479373220 0.595254500
0.683052050 0.457791260 0.655710270
0.695015200 0.448666390 0.549561740
0.153356180 0.516317910 0.368247140
0.210375270 0.608384080 0.367103990
0.222677040 0.516705900 0.293169550
0.113499080 0.546458620 0.657332230
0.152298140 0.635199770 0.597647040
0.109298140 0.548578100 0.538599520
0.421572690 0.428457610 0.295358140
0.421000560 0.337714270 0.372464280
0.348312530 0.407334470 0.360572210
0.542621120 0.279955660 0.572784670
0.538769170 0.349645710 0.476048500
0.569700580 0.394658550 0.579683800
0.249242280 0.687469080 0.504480160
0.307407930 0.665461780 0.590726990
0.331963000 0.654650730 0.477082480
0.443325240 0.622685100 0.559037380
0.452837620 0.557369620 0.658242010
0.515746280 0.554183540 0.574889760
0.327969890 0.443012210 0.641458130
0.313732670 0.375928600 0.547207280
0.330715490 0.442852180 0.568015230
0.206456850 0.535186580 0.360848930
0.141720710 0.562881950 0.596511310
0.403463950 0.406523350 0.361043180
0.532368190 0.348330230 0.549228560
0.290730190 0.643415210 0.524343160
0.461423940 0.559000140 0.585779470
0.421002340 0.458888070 0.535554310
0.265707300 0.522777730 0.526540160
0.247396410 0.489366210 0.423547500
0.201107170 0.510604190 0.595304450
0.429864270 0.466564970 0.425996560
0.465015320 0.369933860 0.574535010
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)
0.66351126 0.47937322 0.59525450
0.68305205 0.45779126 0.65571027
0.69501520 0.44866639 0.54956174
0.15335618 0.51631791 0.36824714
0.21037527 0.60838408 0.36710399
0.22267704 0.51670590 0.29316955
0.11349908 0.54645862 0.65733223
0.15229814 0.63519977 0.59764704
0.10929814 0.54857810 0.53859952
0.42157269 0.42845761 0.29535814
0.42100056 0.33771427 0.37246428
0.34831253 0.40733447 0.36057221
0.54262112 0.27995566 0.57278467
0.53876917 0.34964571 0.47604850
0.56970058 0.39465855 0.57968380
0.24924228 0.68746908 0.50448016
0.30740793 0.66546178 0.59072699
0.33196300 0.65465073 0.47708248
0.44332524 0.62268510 0.55903738
0.45283762 0.55736962 0.65824201
0.51574628 0.55418354 0.57488976
0.32796989 0.44301221 0.64145813
0.31373267 0.37592860 0.54720728
0.33071549 0.44285218 0.56801523
0.20645685 0.53518658 0.36084893
0.14172071 0.56288195 0.59651131
0.40346395 0.40652335 0.36104318
0.53236819 0.34833023 0.54922856
0.29073019 0.64341521 0.52434316
0.46142394 0.55900014 0.58577947
0.42100234 0.45888807 0.53555431
0.26570730 0.52277773 0.52654016
0.24739641 0.48936621 0.42354750
0.20110717 0.51060419 0.59530445
0.42986427 0.46656497 0.42599656
0.46501532 0.36993386 0.57453501
position of ions in cartesian coordinates (Angst):
13.27022520 7.19059830 8.92881750
13.66104100 6.86686890 9.83565405
13.90030400 6.72999585 8.24342610
3.06712360 7.74476865 5.52370710
4.20750540 9.12576120 5.50655985
4.45354080 7.75058850 4.39754325
2.26998160 8.19687930 9.85998345
3.04596280 9.52799655 8.96470560
2.18596280 8.22867150 8.07899280
8.43145380 6.42686415 4.43037210
8.42001120 5.06571405 5.58696420
6.96625060 6.11001705 5.40858315
10.85242240 4.19933490 8.59177005
10.77538340 5.24468565 7.14072750
11.39401160 5.91987825 8.69525700
4.98484560 10.31203620 7.56720240
6.14815860 9.98192670 8.86090485
6.63926000 9.81976095 7.15623720
8.86650480 9.34027650 8.38556070
9.05675240 8.36054430 9.87363015
10.31492560 8.31275310 8.62334640
6.55939780 6.64518315 9.62187195
6.27465340 5.63892900 8.20810920
6.61430980 6.64278270 8.52022845
4.12913700 8.02779870 5.41273395
2.83441420 8.44322925 8.94766965
8.06927900 6.09785025 5.41564770
10.64736380 5.22495345 8.23842840
5.81460380 9.65122815 7.86514740
9.22847880 8.38500210 8.78669205
8.42004680 6.88332105 8.03331465
5.31414600 7.84166595 7.89810240
4.94792820 7.34049315 6.35321250
4.02214340 7.65906285 8.92956675
8.59728540 6.99847455 6.38994840
9.30030640 5.54900790 8.61802515
--------------------------------------------------------------------------------------------------------
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 541220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4064. 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 2523
Maximum index for augmentation-charges 2263 (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) : 0.6871978E+03 (-0.2067986E+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 = 5793.84691904
-Hartree energ DENC = -8361.69913878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.00082115
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02615857
eigenvalues EBANDS = -542.13551311
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.19784947 eV
energy without entropy = 687.17169089 energy(sigma->0) = 687.18912994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5836639E+03 (-0.5262168E+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 = 5793.84691904
-Hartree energ DENC = -8361.69913878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.00082115
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03498925
eigenvalues EBANDS = -1125.73823501
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.53397975 eV
energy without entropy = 103.56896900 energy(sigma->0) = 103.54564283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2502779E+03 (-0.2474926E+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 = 5793.84691904
-Hartree energ DENC = -8361.69913878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.00082115
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01591964
eigenvalues EBANDS = -1376.06705209
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.74392844 eV
energy without entropy = -146.75984808 energy(sigma->0) = -146.74923499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2239315E+02 (-0.2228895E+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 = 5793.84691904
-Hartree energ DENC = -8361.69913878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.00082115
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01721369
eigenvalues EBANDS = -1398.46149987
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.13708217 eV
energy without entropy = -169.15429586 energy(sigma->0) = -169.14282007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4827476E+00 (-0.4816132E+00)
number of electron 86.9999969 magnetization 30.9695109
augmentation part 4.2572858 magnetization 30.1126433
Broyden mixing:
rms(total) = 0.41533E+01 rms(broyden)= 0.41510E+01
rms(prec ) = 0.43252E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8361.69913878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.00082115
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01749429
eigenvalues EBANDS = -1398.94452803
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.61982973 eV
energy without entropy = -169.63732402 energy(sigma->0) = -169.62566116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9944709E+02 (-0.2466878E+02)
number of electron 86.9999972 magnetization 26.4331271
augmentation part 3.8609997 magnetization 25.1236992
Broyden mixing:
rms(total) = 0.20315E+01 rms(broyden)= 0.20305E+01
rms(prec ) = 0.21165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8562.31593355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.84279582
PAW double counting = 4213.50158026 -4193.02098356
entropy T*S EENTRO = 0.01906380
eigenvalues EBANDS = -1193.47442133
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.17273772 eV
energy without entropy = -70.19180152 energy(sigma->0) = -70.17909232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4952693E+02 (-0.3915677E+01)
number of electron 86.9999973 magnetization 22.4186543
augmentation part 3.5875601 magnetization 21.1723023
Broyden mixing:
rms(total) = 0.12864E+01 rms(broyden)= 0.12862E+01
rms(prec ) = 0.13253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
1.0539 0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8668.47817203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.40676886
PAW double counting = 5706.93376416 -5687.18912265
entropy T*S EENTRO = 0.01908789
eigenvalues EBANDS = -1100.66715389
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.69966681 eV
energy without entropy = -119.71875470 energy(sigma->0) = -119.70602944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1487078E+02 (-0.6712956E+00)
number of electron 86.9999973 magnetization 16.8703436
augmentation part 3.5689682 magnetization 15.6983843
Broyden mixing:
rms(total) = 0.82544E+00 rms(broyden)= 0.82537E+00
rms(prec ) = 0.84951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
1.7249 1.1316 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8709.20947551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.87680057
PAW double counting = 6600.24665409 -6580.39285423
entropy T*S EENTRO = 0.02108348
eigenvalues EBANDS = -1066.38781660
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57044736 eV
energy without entropy = -134.59153084 energy(sigma->0) = -134.57747518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2978264E+02 (-0.1321370E+01)
number of electron 86.9999973 magnetization 13.7526952
augmentation part 3.5826546 magnetization 12.6089791
Broyden mixing:
rms(total) = 0.41022E+00 rms(broyden)= 0.41005E+00
rms(prec ) = 0.42057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
2.1770 1.3524 0.7595 0.6810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8746.37307628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.90779230
PAW double counting = 7394.27996055 -7374.25051246
entropy T*S EENTRO = 0.03399616
eigenvalues EBANDS = -1038.22641052
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.35308939 eV
energy without entropy = -164.38708555 energy(sigma->0) = -164.36442145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1211857E+02 (-0.6034225E+00)
number of electron 86.9999973 magnetization 10.2730306
augmentation part 3.5539369 magnetization 9.1671414
Broyden mixing:
rms(total) = 0.31273E+00 rms(broyden)= 0.31259E+00
rms(prec ) = 0.32165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
1.9255 1.9255 0.8457 0.8457 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8760.35573223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.93814157
PAW double counting = 7532.79265583 -7512.71078711
entropy T*S EENTRO = 0.03742412
eigenvalues EBANDS = -1028.44852011
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.47165708 eV
energy without entropy = -176.50908121 energy(sigma->0) = -176.48413179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7296168E+01 (-0.3659135E+00)
number of electron 86.9999973 magnetization 6.5046032
augmentation part 3.5287927 magnetization 5.4595964
Broyden mixing:
rms(total) = 0.21020E+00 rms(broyden)= 0.21007E+00
rms(prec ) = 0.21598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
2.5619 2.5619 1.1869 0.8764 0.7259 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8761.54611513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.26864882
PAW double counting = 7432.06591382 -7411.90025250
entropy T*S EENTRO = 0.03631463
eigenvalues EBANDS = -1028.96749576
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.76782527 eV
energy without entropy = -183.80413990 energy(sigma->0) = -183.77993015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4451224E+01 (-0.2244258E+00)
number of electron 86.9999973 magnetization 5.0043975
augmentation part 3.5289236 magnetization 4.0989920
Broyden mixing:
rms(total) = 0.14300E+00 rms(broyden)= 0.14289E+00
rms(prec ) = 0.14754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
2.9611 2.3663 1.3447 0.7687 0.7687 0.7468 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8762.77805662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.56434667
PAW double counting = 7355.97499495 -7335.71697598
entropy T*S EENTRO = 0.02472840
eigenvalues EBANDS = -1028.56324716
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.21904889 eV
energy without entropy = -188.24377729 energy(sigma->0) = -188.22729169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1071542E+01 (-0.2620137E-01)
number of electron 86.9999973 magnetization 3.5188951
augmentation part 3.5218618 magnetization 2.6655597
Broyden mixing:
rms(total) = 0.99349E-01 rms(broyden)= 0.99286E-01
rms(prec ) = 0.10370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
3.9606 2.1385 1.5600 0.8269 0.8269 0.6235 0.7594 0.7594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8765.18354258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.67672304
PAW double counting = 7339.75293549 -7319.50805720
entropy T*S EENTRO = 0.03702832
eigenvalues EBANDS = -1026.34083847
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.29059055 eV
energy without entropy = -189.32761888 energy(sigma->0) = -189.30293333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.8899407E+00 (-0.2226658E-01)
number of electron 86.9999973 magnetization 2.6110704
augmentation part 3.5260002 magnetization 1.7461215
Broyden mixing:
rms(total) = 0.75258E-01 rms(broyden)= 0.75156E-01
rms(prec ) = 0.79807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
4.8088 2.0891 1.6686 0.9520 0.9520 0.7120 0.7120 0.6836 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8764.94763489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.74117456
PAW double counting = 7300.21930188 -7279.96482726
entropy T*S EENTRO = 0.03724011
eigenvalues EBANDS = -1026.54094652
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.18053128 eV
energy without entropy = -190.21777138 energy(sigma->0) = -190.19294465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5278075E+00 (-0.5593775E-02)
number of electron 86.9999973 magnetization 1.9207509
augmentation part 3.5254198 magnetization 1.1202630
Broyden mixing:
rms(total) = 0.47119E-01 rms(broyden)= 0.47044E-01
rms(prec ) = 0.49526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
5.2486 2.0759 2.0759 1.0825 0.7718 0.7718 0.7707 0.7565 0.6286 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8765.61708775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.22495639
PAW double counting = 7286.12948393 -7265.88748727
entropy T*S EENTRO = 0.03902610
eigenvalues EBANDS = -1025.87239100
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.70833875 eV
energy without entropy = -190.74736485 energy(sigma->0) = -190.72134745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4684397E+00 (-0.2928715E-02)
number of electron 86.9999973 magnetization 1.3430948
augmentation part 3.5225699 magnetization 0.5616410
Broyden mixing:
rms(total) = 0.31828E-01 rms(broyden)= 0.31756E-01
rms(prec ) = 0.34553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
5.9606 2.1786 2.1786 1.5778 0.9716 0.9716 0.6750 0.6750 0.6990 0.6288
0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8765.82893096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.75617509
PAW double counting = 7278.05218788 -7257.81977080
entropy T*S EENTRO = 0.03662873
eigenvalues EBANDS = -1025.64822922
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.17677843 eV
energy without entropy = -191.21340716 energy(sigma->0) = -191.18898801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4681282E+00 (-0.2099843E-02)
number of electron 86.9999973 magnetization 1.1787563
augmentation part 3.5211651 magnetization 0.3667793
Broyden mixing:
rms(total) = 0.26826E-01 rms(broyden)= 0.26769E-01
rms(prec ) = 0.27942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
6.0899 2.1988 2.1988 1.7022 0.9511 0.9511 0.8048 0.8048 0.6881 0.6176
0.5901 0.5901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8765.28921207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.25213952
PAW double counting = 7271.34196131 -7251.10737034
entropy T*S EENTRO = 0.03622912
eigenvalues EBANDS = -1026.15381501
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.64490663 eV
energy without entropy = -191.68113576 energy(sigma->0) = -191.65698301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1751571E+00 (-0.4888658E-03)
number of electron 86.9999973 magnetization 1.0380964
augmentation part 3.5211941 magnetization 0.2325216
Broyden mixing:
rms(total) = 0.18037E-01 rms(broyden)= 0.18010E-01
rms(prec ) = 0.19984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
6.4263 2.4368 2.4368 1.5825 1.1043 1.1043 0.6479 0.6479 0.8200 0.8200
0.7158 0.7158 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8764.92908162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.07109357
PAW double counting = 7274.24903385 -7254.01362356
entropy T*S EENTRO = 0.03777513
eigenvalues EBANDS = -1026.51042191
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.82006369 eV
energy without entropy = -191.85783882 energy(sigma->0) = -191.83265540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1394268E+00 (-0.4857364E-03)
number of electron 86.9999973 magnetization 0.9528419
augmentation part 3.5224881 magnetization 0.1678222
Broyden mixing:
rms(total) = 0.11471E-01 rms(broyden)= 0.11402E-01
rms(prec ) = 0.12198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
6.6238 3.1681 2.2387 1.3994 1.3994 0.8440 0.8440 1.0153 0.9698 0.6477
0.6477 0.7153 0.6441 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8764.58156153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92025677
PAW double counting = 7277.98778518 -7257.75043741
entropy T*S EENTRO = 0.03847269
eigenvalues EBANDS = -1026.84916706
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.95949052 eV
energy without entropy = -191.99796321 energy(sigma->0) = -191.97231475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1047734E+00 (-0.1435687E-03)
number of electron 86.9999973 magnetization 0.9131299
augmentation part 3.5221992 magnetization 0.1252432
Broyden mixing:
rms(total) = 0.81463E-02 rms(broyden)= 0.81377E-02
rms(prec ) = 0.90283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
6.8254 3.5564 1.9778 1.9778 1.6105 0.9006 0.9006 0.6710 0.6710 0.9214
0.9214 0.7420 0.7420 0.6137 0.6528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8764.31413906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.81213836
PAW double counting = 7282.81109017 -7262.57316869
entropy T*S EENTRO = 0.03813996
eigenvalues EBANDS = -1027.11348552
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06426394 eV
energy without entropy = -192.10240391 energy(sigma->0) = -192.07697726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4915020E-01 (-0.9096709E-04)
number of electron 86.9999973 magnetization 0.8967370
augmentation part 3.5218622 magnetization 0.1020223
Broyden mixing:
rms(total) = 0.21041E-02 rms(broyden)= 0.20673E-02
rms(prec ) = 0.26112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
6.9515 3.8578 2.1150 2.1150 1.7129 0.9152 0.9152 0.6697 0.6697 0.9324
0.9324 0.8222 0.8222 0.6913 0.6176 0.6412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8764.07406603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.75598952
PAW double counting = 7285.29988597 -7265.06065886
entropy T*S EENTRO = 0.03797290
eigenvalues EBANDS = -1027.34769849
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11341415 eV
energy without entropy = -192.15138705 energy(sigma->0) = -192.12607178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9618301E-02 (-0.1790804E-04)
number of electron 86.9999973 magnetization 0.8915603
augmentation part 3.5218567 magnetization 0.0973116
Broyden mixing:
rms(total) = 0.13953E-02 rms(broyden)= 0.13926E-02
rms(prec ) = 0.18527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
7.0033 3.9758 2.1634 2.1634 1.6613 1.0591 1.0591 0.8961 0.8961 0.6734
0.6734 0.8873 0.8873 0.7013 0.7013 0.6177 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.96685544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74383648
PAW double counting = 7286.20723246 -7265.96795656
entropy T*S EENTRO = 0.03801857
eigenvalues EBANDS = -1027.45246880
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12303245 eV
energy without entropy = -192.16105102 energy(sigma->0) = -192.13570530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2041658E-02 (-0.5168792E-05)
number of electron 86.9999973 magnetization 0.8886881
augmentation part 3.5218730 magnetization 0.0948862
Broyden mixing:
rms(total) = 0.87157E-03 rms(broyden)= 0.87076E-03
rms(prec ) = 0.13153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
7.0345 4.0949 2.2760 2.2760 1.5179 1.5179 1.2493 0.8883 0.8883 0.6738
0.6738 0.8654 0.8654 0.8351 0.7671 0.6840 0.6122 0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.91481880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74057581
PAW double counting = 7285.95141064 -7265.71229196
entropy T*S EENTRO = 0.03798953
eigenvalues EBANDS = -1027.50310017
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12507411 eV
energy without entropy = -192.16306364 energy(sigma->0) = -192.13773728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1275897E-02 (-0.5167947E-05)
number of electron 86.9999973 magnetization 0.8881310
augmentation part 3.5218332 magnetization 0.0935444
Broyden mixing:
rms(total) = 0.49321E-03 rms(broyden)= 0.49072E-03
rms(prec ) = 0.82059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
7.0483 4.2234 2.4081 2.4081 1.6615 1.6615 0.8799 0.8799 1.0734 0.9868
0.9868 0.6740 0.6740 0.9568 0.7296 0.7296 0.6868 0.6163 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.84803841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73797141
PAW double counting = 7285.70113756 -7265.46222517
entropy T*S EENTRO = 0.03795621
eigenvalues EBANDS = -1027.56831245
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12635000 eV
energy without entropy = -192.16430621 energy(sigma->0) = -192.13900207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2194784E-03 (-0.1995083E-05)
number of electron 86.9999973 magnetization 0.8881760
augmentation part 3.5218215 magnetization 0.0936264
Broyden mixing:
rms(total) = 0.39046E-03 rms(broyden)= 0.39004E-03
rms(prec ) = 0.61535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
7.0517 4.3020 2.5237 2.2985 1.7478 1.7478 1.2116 1.2116 1.1135 0.8735
0.8735 0.6743 0.6743 0.8035 0.8035 0.7900 0.7390 0.6497 0.6251 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.80700388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73700496
PAW double counting = 7285.59328633 -7265.35447053
entropy T*S EENTRO = 0.03797707
eigenvalues EBANDS = -1027.60852427
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12656948 eV
energy without entropy = -192.16454655 energy(sigma->0) = -192.13922850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3011941E-03 (-0.9483032E-06)
number of electron 86.9999973 magnetization 0.8882525
augmentation part 3.5218181 magnetization 0.0937879
Broyden mixing:
rms(total) = 0.26640E-03 rms(broyden)= 0.26634E-03
rms(prec ) = 0.41542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
7.0582 4.3705 2.9513 2.2268 2.2268 1.3998 1.3998 1.4293 0.8821 0.8821
0.6740 0.6740 1.0037 1.0037 0.8377 0.8377 0.7256 0.7256 0.6467 0.6103
0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.77855700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73616727
PAW double counting = 7285.41061114 -7265.17190814
entropy T*S EENTRO = 0.03798171
eigenvalues EBANDS = -1027.63632650
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12687068 eV
energy without entropy = -192.16485238 energy(sigma->0) = -192.13953124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3762932E-03 (-0.1224893E-05)
number of electron 86.9999973 magnetization 0.8887021
augmentation part 3.5218443 magnetization 0.0944531
Broyden mixing:
rms(total) = 0.17434E-03 rms(broyden)= 0.17381E-03
rms(prec ) = 0.25010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6124
7.0600 4.5853 3.5419 2.3451 2.3451 1.5767 1.5767 1.2800 1.1233 1.1233
0.8812 0.8812 0.6742 0.6742 0.8679 0.8679 0.7520 0.7520 0.6931 0.6390
0.6108 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.74831953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73475196
PAW double counting = 7285.18409163 -7264.94543707
entropy T*S EENTRO = 0.03797830
eigenvalues EBANDS = -1027.66547310
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12724697 eV
energy without entropy = -192.16522527 energy(sigma->0) = -192.13990640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1450969E-03 (-0.2357618E-06)
number of electron 86.9999973 magnetization 0.8890667
augmentation part 3.5218547 magnetization 0.0948240
Broyden mixing:
rms(total) = 0.14873E-03 rms(broyden)= 0.14865E-03
rms(prec ) = 0.19259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
7.0536 5.0255 3.8380 2.4247 2.4247 1.7647 1.7647 1.1912 1.1912 0.8810
0.8810 0.9988 0.9988 0.6741 0.6741 0.8494 0.8494 0.7658 0.7658 0.6771
0.6087 0.6279 0.6279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.73861724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73418410
PAW double counting = 7285.23542822 -7264.99676420
entropy T*S EENTRO = 0.03798109
eigenvalues EBANDS = -1027.67476488
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12739207 eV
energy without entropy = -192.16537316 energy(sigma->0) = -192.14005243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.8141520E-04 (-0.1227769E-06)
number of electron 86.9999973 magnetization 0.8891143
augmentation part 3.5218505 magnetization 0.0948204
Broyden mixing:
rms(total) = 0.87009E-04 rms(broyden)= 0.86840E-04
rms(prec ) = 0.11573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
7.0484 5.9803 4.0940 2.4457 2.4457 1.8915 1.8915 1.3211 1.3211 1.1136
1.1136 0.8803 0.8803 0.6741 0.6741 0.8524 0.8524 0.8046 0.8046 0.7085
0.6924 0.6101 0.6225 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.73760814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73398804
PAW double counting = 7285.34513371 -7265.10646825
entropy T*S EENTRO = 0.03798850
eigenvalues EBANDS = -1027.67566819
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12747348 eV
energy without entropy = -192.16546198 energy(sigma->0) = -192.14013631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1974349E-04 (-0.6927219E-07)
number of electron 86.9999973 magnetization 0.8890944
augmentation part 3.5218426 magnetization 0.0947603
Broyden mixing:
rms(total) = 0.47819E-04 rms(broyden)= 0.47623E-04
rms(prec ) = 0.69677E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
7.0332 6.6316 4.1918 2.7162 2.1642 2.1642 1.6886 1.4087 1.4087 1.0915
1.0915 1.0759 0.8798 0.8798 0.6741 0.6741 0.8529 0.8529 0.7655 0.7655
0.6846 0.6846 0.6213 0.6213 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.73999376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73393188
PAW double counting = 7285.38798469 -7265.14932518
entropy T*S EENTRO = 0.03799083
eigenvalues EBANDS = -1027.67324252
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12749322 eV
energy without entropy = -192.16548405 energy(sigma->0) = -192.14015683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.4707494E-05 (-0.2687841E-07)
number of electron 86.9999973 magnetization 0.8890944
augmentation part 3.5218426 magnetization 0.0947603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5793.84691904
-Hartree energ DENC = -8763.74352446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73394025
PAW double counting = 7285.39313740 -7265.15447958
entropy T*S EENTRO = 0.03798923
eigenvalues EBANDS = -1027.66972161
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12749793 eV
energy without entropy = -192.16548717 energy(sigma->0) = -192.14016101
--------------------------------------------------------------------------------------------------------
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 -73.3288 2 -43.2935 3 -43.3050 4 -41.5181 5 -41.6077
6 -41.5256 7 -41.4847 8 -41.5183 9 -41.4853 10 -41.3257
11 -41.3323 12 -41.1727 13 -41.4219 14 -41.4268 15 -41.3161
16 -41.5353 17 -41.4736 18 -41.4385 19 -41.2989 20 -41.3309
21 -41.1888 22 -41.5530 23 -41.5318 24 -57.5682 25 -59.2799
26 -59.2279 27 -58.9977 28 -59.1538 29 -57.6752 30 -57.4881
31 -93.1500 32 -93.1659 33 -79.8427 34 -79.7447 35 -79.7328
36 -79.7677
E-fermi : -5.6388 XC(G=0): -0.9404 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7420 1.00000
2 -24.5894 1.00000
3 -24.3152 1.00000
4 -24.1195 1.00000
5 -20.8937 1.00000
6 -17.3094 1.00000
7 -16.8018 1.00000
8 -16.5170 1.00000
9 -16.2439 1.00000
10 -16.1991 1.00000
11 -16.0554 1.00000
12 -15.9688 1.00000
13 -12.4753 1.00000
14 -12.1204 1.00000
15 -11.3811 1.00000
16 -11.2111 1.00000
17 -11.1716 1.00000
18 -10.6051 1.00000
19 -10.5593 1.00000
20 -10.4476 1.00000
21 -10.3846 1.00000
22 -10.2521 1.00000
23 -10.1487 1.00000
24 -10.0714 1.00000
25 -9.8733 1.00000
26 -9.7901 1.00000
27 -9.3660 1.00000
28 -9.2023 1.00000
29 -9.0246 1.00000
30 -8.9568 1.00000
31 -8.8100 1.00000
32 -8.4813 1.00000
33 -7.6424 1.00000
34 -7.5267 1.00000
35 -7.3464 1.00000
36 -7.1079 1.00000
37 -7.0596 1.00000
38 -6.9181 1.00000
39 -6.6687 1.00000
40 -6.2230 1.00014
41 -6.0876 1.00336
42 -5.9712 1.02022
43 -5.8554 1.03175
44 -5.7459 0.88906
45 -0.5866 -0.00000
46 -0.3585 -0.00000
47 -0.0310 0.00000
48 0.1335 0.00000
49 0.3159 0.00000
50 0.3939 0.00000
51 0.4939 0.00000
52 0.5635 0.00000
53 0.6061 0.00000
54 0.6503 0.00000
55 0.6636 0.00000
56 0.7968 0.00000
57 0.8364 0.00000
58 0.8993 0.00000
59 0.9863 0.00000
60 1.0009 0.00000
61 1.0672 0.00000
62 1.0849 0.00000
63 1.1366 0.00000
64 1.2106 0.00000
65 1.2268 0.00000
66 1.2541 0.00000
67 1.3452 0.00000
68 1.4157 0.00000
69 1.4517 0.00000
70 1.4753 0.00000
71 1.5547 0.00000
72 1.5710 0.00000
73 1.6016 0.00000
74 1.6326 0.00000
75 1.6470 0.00000
76 1.7407 0.00000
77 1.7584 0.00000
78 1.8037 0.00000
79 1.8529 0.00000
80 1.8902 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7469 1.00000
2 -24.6081 1.00000
3 -24.3199 1.00000
4 -24.1438 1.00000
5 -19.7313 1.00000
6 -17.3130 1.00000
7 -16.8044 1.00000
8 -16.5182 1.00000
9 -16.2455 1.00000
10 -16.1942 1.00000
11 -16.0607 1.00000
12 -15.9650 1.00000
13 -12.4775 1.00000
14 -12.1234 1.00000
15 -11.3825 1.00000
16 -11.1872 1.00000
17 -10.8631 1.00000
18 -10.6064 1.00000
19 -10.5608 1.00000
20 -10.4506 1.00000
21 -10.3788 1.00000
22 -10.2507 1.00000
23 -10.1444 1.00000
24 -10.0667 1.00000
25 -9.8770 1.00000
26 -9.7918 1.00000
27 -9.3634 1.00000
28 -9.2025 1.00000
29 -9.0229 1.00000
30 -8.9599 1.00000
31 -8.8124 1.00000
32 -8.4829 1.00000
33 -7.5472 1.00000
34 -7.4535 1.00000
35 -7.1055 1.00000
36 -6.9497 1.00000
37 -6.9199 1.00000
38 -6.6724 1.00000
39 -6.2413 1.00009
40 -6.1135 1.00200
41 -5.9978 1.01462
42 -5.9348 1.02852
43 -5.8174 1.01024
44 -4.1791 -0.00000
45 -0.5085 -0.00000
46 -0.3206 -0.00000
47 -0.0227 0.00000
48 0.1418 0.00000
49 0.3227 0.00000
50 0.4177 0.00000
51 0.5435 0.00000
52 0.5770 0.00000
53 0.6254 0.00000
54 0.6798 0.00000
55 0.7014 0.00000
56 0.8298 0.00000
57 0.8533 0.00000
58 0.9273 0.00000
59 0.9997 0.00000
60 1.0436 0.00000
61 1.0833 0.00000
62 1.1234 0.00000
63 1.1763 0.00000
64 1.2297 0.00000
65 1.2501 0.00000
66 1.2856 0.00000
67 1.3927 0.00000
68 1.4512 0.00000
69 1.4802 0.00000
70 1.5336 0.00000
71 1.5935 0.00000
72 1.6022 0.00000
73 1.6424 0.00000
74 1.6723 0.00000
75 1.7050 0.00000
76 1.7606 0.00000
77 1.8029 0.00000
78 1.8195 0.00000
79 1.8750 0.00000
80 1.9299 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
14.051 16.875 0.003 -0.001 -0.004 0.013 -0.004 -0.016
16.875 20.269 0.004 -0.001 -0.005 0.016 -0.004 -0.020
0.003 0.004 -7.405 -0.007 -0.089 -10.280 -0.011 -0.141
-0.001 -0.001 -0.007 -7.328 0.003 -0.011 -10.157 0.005
-0.004 -0.005 -0.089 0.003 -7.359 -0.141 0.005 -10.208
0.013 0.016 -10.280 -0.011 -0.141 -13.625 -0.017 -0.223
-0.004 -0.004 -0.011 -10.157 0.005 -0.017 -13.428 0.007
-0.016 -0.020 -0.141 0.005 -10.208 -0.223 0.007 -13.511
pseudopotential strength for first ion, spin component: 2
13.702 16.449 0.005 -0.001 -0.006 0.014 -0.004 -0.018
16.449 19.748 0.006 -0.002 -0.007 0.018 -0.005 -0.023
0.005 0.006 -7.086 0.001 0.100 -9.774 0.002 0.163
-0.001 -0.002 0.001 -7.251 0.008 0.002 -10.038 0.013
-0.006 -0.007 0.100 0.008 -7.142 0.163 0.013 -9.864
0.014 0.018 -9.774 0.002 0.163 -12.826 0.003 0.259
-0.004 -0.005 0.002 -10.038 0.013 0.003 -13.243 0.020
-0.018 -0.023 0.163 0.013 -9.864 0.259 0.020 -12.969
total augmentation occupancy for first ion, spin component: 1
5.984 -2.490 -0.787 0.218 0.996 0.209 -0.057 -0.261
-2.490 1.238 0.706 -0.195 -0.887 -0.134 0.036 0.165
-0.787 0.706 1.484 -0.014 -0.576 -0.133 -0.006 0.139
0.218 -0.195 -0.014 2.333 -0.033 -0.006 -0.437 0.023
0.996 -0.887 -0.576 -0.033 1.793 0.139 0.023 -0.213
0.209 -0.134 -0.133 -0.006 0.139 0.019 0.002 -0.023
-0.057 0.036 -0.006 -0.437 0.023 0.002 0.082 -0.006
-0.261 0.165 0.139 0.023 -0.213 -0.023 -0.006 0.033
total augmentation occupancy for first ion, spin component: 2
-0.274 0.184 0.001 0.003 0.020 -0.010 0.002 0.010
0.184 -0.090 -0.006 -0.002 -0.017 0.007 -0.002 -0.007
0.001 -0.006 0.598 0.018 0.458 -0.005 -0.000 -0.010
0.003 -0.002 0.018 0.006 0.013 -0.000 0.011 -0.001
0.020 -0.017 0.458 0.013 0.353 -0.010 -0.001 0.000
-0.010 0.007 -0.005 -0.000 -0.010 -0.001 -0.000 0.001
0.002 -0.002 -0.000 0.011 -0.001 -0.000 -0.004 0.000
0.010 -0.007 -0.010 -0.001 0.000 0.001 0.000 -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 3039.61295 986.80506 1767.42605 -1057.37066 234.79685 320.66513
Hartree 3865.06739 2189.50539 2709.18613 -852.31925 191.66082 275.99632
E(xc) -340.75809 -341.59895 -340.58957 -0.71658 0.01185 0.06648
Local -7797.76321 -4095.92629 -5351.36336 1890.33628 -424.36154 -594.99179
n-local -126.85438 -130.89927 -131.49076 -0.62120 1.97191 1.74717
augment 16.74173 18.46313 17.42177 0.99842 -0.30348 -0.44307
Kinetic 1329.41445 1361.30022 1317.57919 20.76977 -3.56187 -3.45594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1906948 -6.0022325 -5.4820646 1.0767870 0.2145525 -0.4156974
in kB -2.9162101 -2.1370313 -1.9518310 0.3833786 0.0763891 -0.1480047
external PRESSURE = -2.3350241 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
-----------------------------------------------------------------------------------------------
-.997E+02 -.581E+02 -.195E+02 0.746E+02 0.783E+02 0.140E+02 0.250E+02 -.202E+02 0.552E+01 0.322E-03 -.325E-03 0.791E-04
-.428E+02 0.161E+02 -.656E+02 0.452E+02 -.181E+02 0.716E+02 -.241E+01 0.199E+01 -.604E+01 0.864E-04 -.659E-04 0.682E-04
-.604E+02 0.249E+02 0.437E+02 0.644E+02 -.278E+02 -.484E+02 -.402E+01 0.292E+01 0.465E+01 0.973E-04 -.777E-04 -.308E-04
0.855E+02 0.117E+02 0.252E+02 -.907E+02 -.132E+02 -.247E+02 0.532E+01 0.143E+01 -.516E+00 -.717E-04 0.874E-05 -.174E-04
0.215E+02 -.754E+02 0.320E+02 -.211E+02 0.809E+02 -.316E+02 -.375E+00 -.549E+01 -.394E+00 -.539E-04 0.367E-04 -.416E-04
0.551E+01 0.818E+01 0.868E+02 -.385E+01 -.959E+01 -.919E+02 -.165E+01 0.141E+01 0.518E+01 -.473E-04 0.243E-04 -.211E-04
0.619E+02 0.545E+01 -.638E+02 -.647E+02 -.673E+01 0.685E+02 0.289E+01 0.126E+01 -.466E+01 -.329E-04 -.418E-05 -.288E-06
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0.765E+02 0.243E+01 0.353E+02 -.797E+02 -.352E+01 -.396E+02 0.328E+01 0.107E+01 0.430E+01 -.500E-04 -.968E-05 -.117E-04
-.259E+02 -.534E+01 0.882E+02 0.278E+02 0.701E+01 -.932E+02 -.184E+01 -.169E+01 0.504E+01 0.300E-04 0.652E-05 -.456E-04
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0.512E+02 0.270E+02 0.425E+02 -.568E+02 -.269E+02 -.425E+02 0.565E+01 -.921E-01 0.552E-01 -.385E-04 -.337E-05 -.349E-04
-.366E+02 0.787E+02 -.222E+02 0.376E+02 -.838E+02 0.240E+02 -.102E+01 0.519E+01 -.178E+01 0.105E-03 -.975E-04 0.339E-04
-.448E+02 0.246E+02 0.641E+02 0.454E+02 -.244E+02 -.695E+02 -.657E+00 -.870E-01 0.550E+01 0.932E-04 -.321E-04 -.124E-03
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0.419E+02 -.734E+02 0.144E+02 -.459E+02 0.766E+02 -.158E+02 0.397E+01 -.325E+01 0.143E+01 -.517E-04 0.716E-05 -.128E-04
-.160E+02 -.538E+02 -.608E+02 0.177E+02 0.554E+02 0.657E+02 -.163E+01 -.165E+01 -.484E+01 -.385E-04 0.125E-04 0.305E-04
-.415E+02 -.512E+02 0.393E+02 0.456E+02 0.520E+02 -.428E+02 -.404E+01 -.853E+00 0.348E+01 -.328E-04 0.181E-04 -.275E-04
-.704E+01 -.777E+02 0.680E+01 0.528E+01 0.825E+02 -.879E+01 0.175E+01 -.475E+01 0.199E+01 -.218E-04 0.555E-04 -.256E-05
-.879E+01 -.225E+02 -.798E+02 0.801E+01 0.225E+02 0.852E+02 0.786E+00 0.944E-01 -.531E+01 -.967E-05 0.274E-04 0.912E-04
-.735E+02 -.283E+02 -.487E+01 0.789E+02 0.280E+02 0.408E+01 -.538E+01 0.327E+00 0.779E+00 0.667E-04 0.170E-04 0.605E-05
0.828E+01 0.168E+02 -.864E+02 -.858E+01 -.168E+02 0.918E+02 0.309E+00 0.536E-01 -.530E+01 -.498E-04 0.260E-05 0.669E-04
0.290E+02 0.827E+02 -.311E+01 -.306E+02 -.875E+02 0.165E+01 0.164E+01 0.482E+01 0.145E+01 -.654E-04 -.379E-04 -.237E-05
0.285E+02 0.802E+02 -.101E+03 -.274E+02 -.777E+02 0.991E+02 -.103E+01 -.246E+01 0.209E+01 -.216E-03 0.168E-04 0.527E-04
0.154E+03 -.652E+02 0.197E+03 -.158E+03 0.680E+02 -.201E+03 0.356E+01 -.271E+01 0.438E+01 -.247E-03 0.889E-04 -.131E-03
0.224E+03 -.851E+02 -.708E+02 -.230E+03 0.883E+02 0.712E+02 0.526E+01 -.319E+01 -.351E+00 0.226E-04 -.147E-03 0.223E-04
0.336E+01 0.124E+03 0.214E+03 -.624E+01 -.128E+03 -.218E+03 0.292E+01 0.384E+01 0.459E+01 0.935E-04 0.111E-03 -.449E-04
-.198E+03 0.122E+03 0.340E+01 0.204E+03 -.123E+03 -.478E+01 -.625E+01 0.131E+01 0.145E+01 0.427E-03 -.168E-03 -.734E-04
-.600E+01 -.177E+03 -.164E+02 0.545E+01 0.174E+03 0.164E+02 0.575E+00 0.311E+01 -.864E-02 -.155E-03 0.658E-04 0.725E-05
-.898E+02 -.132E+03 -.812E+02 0.888E+02 0.130E+03 0.797E+02 0.971E+00 0.155E+01 0.149E+01 -.646E-05 0.138E-03 0.894E-04
-.114E+02 -.260E+02 -.729E+02 0.113E+02 0.287E+02 0.732E+02 0.388E+00 -.312E+01 -.231E+00 -.792E-04 0.746E-04 -.175E-03
-.137E+01 -.304E+02 -.474E+02 0.258E+01 0.327E+02 0.476E+02 -.126E+01 -.226E+01 -.304E+00 -.360E-03 0.473E-04 0.104E-03
0.683E+02 0.138E+03 0.145E+03 -.526E+02 -.167E+03 -.149E+03 -.158E+02 0.291E+02 0.358E+01 -.356E-03 0.449E-04 -.225E-03
0.124E+03 0.112E+03 -.205E+03 -.116E+03 -.138E+03 0.225E+03 -.811E+01 0.260E+02 -.197E+02 -.406E-03 0.309E-04 0.165E-03
-.159E+03 -.117E+03 0.170E+03 0.177E+03 0.145E+03 -.176E+03 -.180E+02 -.274E+02 0.601E+01 0.626E-04 0.205E-04 -.406E-03
-.100E+02 0.195E+03 -.178E+03 -.102E+02 -.210E+03 0.199E+03 0.201E+02 0.157E+02 -.213E+02 0.569E-05 -.847E-04 0.189E-03
-----------------------------------------------------------------------------------------------
-.465E+01 -.185E+02 0.109E+02 0.107E-12 0.284E-13 -.568E-13 0.464E+01 0.185E+02 -.109E+02 -.858E-03 -.228E-03 -.418E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.27023 7.19060 8.92882 -0.024608 -0.002690 0.023877
13.66104 6.86687 9.83565 -0.025782 -0.003461 0.028508
13.90030 6.73000 8.24343 -0.007478 -0.008395 -0.048214
3.06712 7.74477 5.52371 0.046220 -0.019404 0.032265
4.20751 9.12576 5.50656 0.021350 -0.014093 0.014040
4.45354 7.75059 4.39754 0.006202 -0.007286 0.015754
2.26998 8.19688 9.85998 0.030792 -0.023202 0.001959
3.04596 9.52800 8.96471 0.038179 -0.026286 -0.008961
2.18596 8.22867 8.07899 0.047559 -0.022412 0.003460
8.43145 6.42686 4.43037 -0.005249 -0.012506 -0.010619
8.42001 5.06571 5.58696 -0.009058 -0.017974 0.004873
6.96625 6.11002 5.40858 0.020120 0.022327 0.045998
10.85242 4.19933 8.59177 -0.002233 0.129123 0.020789
10.77538 5.24469 7.14073 0.013086 0.096092 0.062411
11.39401 5.91988 8.69526 -0.148809 -0.019356 -0.084243
4.98485 10.31204 7.56720 0.009598 -0.030697 0.001473
6.14816 9.98193 8.86090 0.009889 -0.006665 -0.008585
6.63926 9.81976 7.15624 0.002480 0.000946 0.007466
8.86650 9.34028 8.38556 -0.002563 0.007693 0.001531
9.05675 8.36054 9.87363 0.007783 0.088724 0.013927
10.31493 8.31275 8.62335 0.007639 0.098145 -0.005825
6.55940 6.64518 9.62187 0.011352 0.007300 0.037304
6.27465 5.63893 8.20811 0.063745 -0.006126 -0.017873
6.61431 6.64278 8.52023 0.114479 -0.022469 -0.005260
4.12914 8.02780 5.41273 0.004520 0.007228 -0.003961
2.83441 8.44323 8.94767 -0.012977 0.015092 0.000539
8.06928 6.09785 5.41565 0.042248 -0.006818 0.000149
10.64736 5.22495 8.23843 -0.446245 -0.039272 0.065110
5.81460 9.65123 7.86515 0.022344 0.012476 0.001320
9.22848 8.38500 8.78669 -0.003716 -0.096684 -0.018185
8.42005 6.88332 8.03331 0.348997 -0.422921 0.048643
5.31415 7.84167 7.89810 -0.043375 0.060607 -0.021372
4.94793 7.34049 6.35321 0.005007 -0.017319 -0.005653
4.02214 7.65906 8.92957 0.005501 -0.023526 0.011650
8.59729 6.99847 6.38995 -0.024753 0.089828 0.042354
9.30031 5.54901 8.61803 -0.122241 0.213981 -0.246645
-----------------------------------------------------------------------------------
total drift: -0.011736 0.013678 0.017167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1274979318 eV
energy without entropy= -192.1654871663 energy(sigma->0) = -192.14016101
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %
total charge
# of ion s p d tot
------------------------------------------
1 1.044 1.968 0.016 3.028
2 0.161 0.004 0.000 0.165
3 0.162 0.004 0.000 0.165
4 0.167 0.002 0.000 0.169
5 0.166 0.002 0.000 0.169
6 0.167 0.002 0.000 0.169
7 0.167 0.002 0.000 0.169
8 0.167 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.167 0.002 0.000 0.169
12 0.165 0.002 0.000 0.167
13 0.166 0.002 0.000 0.168
14 0.166 0.002 0.000 0.168
15 0.161 0.002 0.000 0.163
16 0.162 0.002 0.000 0.164
17 0.161 0.002 0.000 0.164
18 0.161 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.162 0.002 0.000 0.164
21 0.160 0.002 0.000 0.163
22 0.159 0.002 0.000 0.161
23 0.158 0.002 0.000 0.160
24 0.669 1.487 0.013 2.169
25 0.665 1.448 0.041 2.154
26 0.665 1.447 0.041 2.153
27 0.666 1.449 0.040 2.156
28 0.667 1.435 0.039 2.140
29 0.670 1.504 0.017 2.191
30 0.671 1.508 0.017 2.196
31 0.673 0.943 0.311 1.927
32 0.670 0.955 0.323 1.948
33 1.238 2.934 0.012 4.185
34 1.238 2.934 0.012 4.185
35 1.238 2.934 0.012 4.184
36 1.242 2.906 0.011 4.159
--------------------------------------------------
tot 15.62 25.90 0.91 42.43
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.018 0.501 -0.000 0.519
2 -0.004 0.000 0.000 -0.003
3 -0.004 0.000 0.000 -0.003
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 0.000 0.000 0.000 0.000
14 -0.000 0.000 0.000 -0.000
15 -0.000 0.000 0.000 -0.000
16 0.000 -0.000 -0.000 0.000
17 -0.000 -0.000 -0.000 -0.000
18 0.000 0.000 -0.000 0.000
19 -0.000 -0.000 -0.000 -0.000
20 0.000 -0.000 -0.000 0.000
21 0.000 -0.000 -0.000 0.000
22 -0.000 -0.000 -0.000 -0.000
23 0.000 -0.000 -0.000 0.000
24 -0.000 -0.003 -0.000 -0.004
25 0.000 -0.000 -0.000 -0.000
26 0.000 -0.000 -0.000 -0.000
27 0.000 -0.000 -0.000 -0.000
28 0.002 0.013 -0.000 0.015
29 -0.000 -0.000 0.000 -0.000
30 -0.000 -0.004 -0.000 -0.004
31 0.000 -0.001 -0.001 -0.001
32 0.000 0.000 0.000 0.000
33 -0.000 -0.003 0.000 -0.003
34 -0.000 -0.002 0.000 -0.002
35 -0.000 -0.008 0.000 -0.008
36 -0.000 -0.019 0.000 -0.020
--------------------------------------------------
tot 0.01 0.47 -0.00 0.48