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 0.789 0.403 0.590- 3 1.03 2 1.05
2 0.807 0.429 0.650- 1 1.05
3 0.829 0.412 0.547- 1 1.03
4 0.144 0.519 0.364- 25 1.10
5 0.197 0.616 0.371- 25 1.10
6 0.215 0.529 0.293- 25 1.10
7 0.103 0.555 0.657- 26 1.10
8 0.144 0.643 0.600- 26 1.10
9 0.099 0.560 0.538- 26 1.11
10 0.414 0.437 0.294- 27 1.10
11 0.411 0.346 0.371- 27 1.10
12 0.339 0.415 0.357- 27 1.10
13 0.520 0.274 0.573- 28 1.10
14 0.526 0.350 0.481- 28 1.11
15 0.545 0.387 0.592- 28 1.11
16 0.241 0.694 0.505- 29 1.10
17 0.297 0.670 0.593- 29 1.10
18 0.323 0.660 0.480- 29 1.10
19 0.435 0.621 0.559- 30 1.10
20 0.443 0.558 0.659- 30 1.10
21 0.506 0.553 0.576- 30 1.10
22 0.317 0.450 0.641- 24 1.10
23 0.302 0.382 0.548- 24 1.10
24 0.319 0.449 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.197 0.543 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.132 0.572 0.597- 7 1.10 8 1.10 9 1.11 34 1.42
27 0.394 0.415 0.359- 10 1.10 11 1.10 12 1.10 35 1.43
28 0.512 0.343 0.553- 13 1.10 15 1.11 14 1.11 36 1.43
29 0.281 0.649 0.526- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.452 0.557 0.587- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.408 0.460 0.534- 35 1.66 36 1.67 30 1.87 24 1.87
32 0.255 0.529 0.526- 33 1.66 34 1.66 24 1.86 29 1.88
33 0.237 0.496 0.423- 25 1.42 32 1.66
34 0.190 0.517 0.594- 26 1.42 32 1.66
35 0.418 0.475 0.425- 27 1.43 31 1.66
36 0.443 0.364 0.566- 28 1.43 31 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.788808120 0.403010710 0.589900180
0.807190000 0.429129030 0.649843680
0.828653260 0.411983040 0.547052660
0.144293860 0.519492220 0.364461170
0.197303580 0.615635550 0.371405470
0.215472160 0.529453860 0.293061380
0.103047100 0.554813550 0.657060720
0.144447950 0.643229120 0.599518330
0.099287170 0.560114920 0.538165020
0.413611500 0.436749040 0.294143840
0.411182890 0.346071140 0.371488160
0.338915560 0.415432230 0.356561430
0.520086550 0.273853380 0.573148710
0.525973970 0.349727180 0.481386630
0.545268190 0.386873540 0.592006330
0.240667440 0.694479890 0.504908440
0.296897140 0.670299460 0.592982000
0.323403080 0.659542220 0.480158410
0.434661340 0.620819390 0.559019570
0.443254270 0.558208080 0.659068580
0.506155750 0.553103580 0.575601480
0.317037270 0.449814850 0.641413700
0.301590790 0.381512520 0.548173090
0.318669140 0.448656030 0.567879110
0.196565680 0.542809140 0.360708770
0.131701520 0.571633840 0.596702640
0.394026810 0.414816980 0.358991730
0.511965380 0.343269560 0.552553590
0.281079670 0.649255700 0.525898640
0.451928490 0.557112860 0.586721440
0.408364870 0.460139700 0.534368010
0.254876210 0.529015090 0.526478340
0.237243320 0.496267250 0.423076480
0.189616700 0.516673340 0.594268980
0.418083400 0.475099550 0.425335930
0.442925900 0.364229340 0.566396950
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)
0.78880812 0.40301071 0.58990018
0.80719000 0.42912903 0.64984368
0.82865326 0.41198304 0.54705266
0.14429386 0.51949222 0.36446117
0.19730358 0.61563555 0.37140547
0.21547216 0.52945386 0.29306138
0.10304710 0.55481355 0.65706072
0.14444795 0.64322912 0.59951833
0.09928717 0.56011492 0.53816502
0.41361150 0.43674904 0.29414384
0.41118289 0.34607114 0.37148816
0.33891556 0.41543223 0.35656143
0.52008655 0.27385338 0.57314871
0.52597397 0.34972718 0.48138663
0.54526819 0.38687354 0.59200633
0.24066744 0.69447989 0.50490844
0.29689714 0.67029946 0.59298200
0.32340308 0.65954222 0.48015841
0.43466134 0.62081939 0.55901957
0.44325427 0.55820808 0.65906858
0.50615575 0.55310358 0.57560148
0.31703727 0.44981485 0.64141370
0.30159079 0.38151252 0.54817309
0.31866914 0.44865603 0.56787911
0.19656568 0.54280914 0.36070877
0.13170152 0.57163384 0.59670264
0.39402681 0.41481698 0.35899173
0.51196538 0.34326956 0.55255359
0.28107967 0.64925570 0.52589864
0.45192849 0.55711286 0.58672144
0.40836487 0.46013970 0.53436801
0.25487621 0.52901509 0.52647834
0.23724332 0.49626725 0.42307648
0.18961670 0.51667334 0.59426898
0.41808340 0.47509955 0.42533593
0.44292590 0.36422934 0.56639695
position of ions in cartesian coordinates (Angst):
15.77616240 6.04516065 8.84850270
16.14380000 6.43693545 9.74765520
16.57306520 6.17974560 8.20578990
2.88587720 7.79238330 5.46691755
3.94607160 9.23453325 5.57108205
4.30944320 7.94180790 4.39592070
2.06094200 8.32220325 9.85591080
2.88895900 9.64843680 8.99277495
1.98574340 8.40172380 8.07247530
8.27223000 6.55123560 4.41215760
8.22365780 5.19106710 5.57232240
6.77831120 6.23148345 5.34842145
10.40173100 4.10780070 8.59723065
10.51947940 5.24590770 7.22079945
10.90536380 5.80310310 8.88009495
4.81334880 10.41719835 7.57362660
5.93794280 10.05449190 8.89473000
6.46806160 9.89313330 7.20237615
8.69322680 9.31229085 8.38529355
8.86508540 8.37312120 9.88602870
10.12311500 8.29655370 8.63402220
6.34074540 6.74722275 9.62120550
6.03181580 5.72268780 8.22259635
6.37338280 6.72984045 8.51818665
3.93131360 8.14213710 5.41063155
2.63403040 8.57450760 8.95053960
7.88053620 6.22225470 5.38487595
10.23930760 5.14904340 8.28830385
5.62159340 9.73883550 7.88847960
9.03856980 8.35669290 8.80082160
8.16729740 6.90209550 8.01552015
5.09752420 7.93522635 7.89717510
4.74486640 7.44400875 6.34614720
3.79233400 7.75010010 8.91403470
8.36166800 7.12649325 6.38003895
8.85851800 5.46344010 8.49595425
--------------------------------------------------------------------------------------------------------
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 541232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4076. 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 2545
Maximum index for augmentation-charges 2252 (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) : 0.6219649E+03 (-0.2139271E+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 = 5570.29059038
-Hartree energ DENC = -8135.65063695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02350502
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00402094
eigenvalues EBANDS = -609.85312041
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.96491970 eV
energy without entropy = 621.96894064 energy(sigma->0) = 621.96626002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5424531E+03 (-0.4884057E+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 = 5570.29059038
-Hartree energ DENC = -8135.65063695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02350502
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01721558
eigenvalues EBANDS = -1152.32745340
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.51182324 eV
energy without entropy = 79.49460766 energy(sigma->0) = 79.50608471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2271319E+03 (-0.2254625E+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 = 5570.29059038
-Hartree energ DENC = -8135.65063695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02350502
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00020574
eigenvalues EBANDS = -1379.44197836
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.62012304 eV
energy without entropy = -147.61991730 energy(sigma->0) = -147.62005446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2164753E+02 (-0.2150312E+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 = 5570.29059038
-Hartree energ DENC = -8135.65063695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02350502
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01413748
eigenvalues EBANDS = -1401.10385418
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.26765564 eV
energy without entropy = -169.28179312 energy(sigma->0) = -169.27236814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4662890E+00 (-0.4650880E+00)
number of electron 87.0000047 magnetization 30.9695110
augmentation part 4.2623244 magnetization 30.1113821
Broyden mixing:
rms(total) = 0.41824E+01 rms(broyden)= 0.41798E+01
rms(prec ) = 0.43552E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8135.65063695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02350502
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01460062
eigenvalues EBANDS = -1401.57060629
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73394461 eV
energy without entropy = -169.74854523 energy(sigma->0) = -169.73881148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9857641E+02 (-0.2410182E+02)
number of electron 87.0000042 magnetization 26.4595638
augmentation part 3.8620658 magnetization 25.1558844
Broyden mixing:
rms(total) = 0.20295E+01 rms(broyden)= 0.20284E+01
rms(prec ) = 0.21137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8338.15558697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.65602907
PAW double counting = 4235.63856612 -4215.16216661
entropy T*S EENTRO = 0.01677572
eigenvalues EBANDS = -1194.86998218
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.15753265 eV
energy without entropy = -71.17430837 energy(sigma->0) = -71.16312456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5029533E+02 (-0.4066456E+01)
number of electron 87.0000040 magnetization 22.4655744
augmentation part 3.5847572 magnetization 21.2308029
Broyden mixing:
rms(total) = 0.12847E+01 rms(broyden)= 0.12844E+01
rms(prec ) = 0.13230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
1.0470 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8443.16016710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.69862668
PAW double counting = 5743.22288253 -5723.48742807
entropy T*S EENTRO = 0.01662698
eigenvalues EBANDS = -1103.46223413
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45286090 eV
energy without entropy = -121.46948789 energy(sigma->0) = -121.45840323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1494305E+02 (-0.6358506E+00)
number of electron 87.0000040 magnetization 16.9113209
augmentation part 3.5700945 magnetization 15.7517434
Broyden mixing:
rms(total) = 0.82358E+00 rms(broyden)= 0.82351E+00
rms(prec ) = 0.84739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
1.7118 1.1176 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8482.63696472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.82112646
PAW double counting = 6649.17937655 -6629.31811866
entropy T*S EENTRO = 0.01890500
eigenvalues EBANDS = -1070.17906689
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.39591006 eV
energy without entropy = -136.41481507 energy(sigma->0) = -136.40221173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2882521E+02 (-0.1242645E+01)
number of electron 87.0000039 magnetization 13.7573951
augmentation part 3.5849196 magnetization 12.6574095
Broyden mixing:
rms(total) = 0.40793E+00 rms(broyden)= 0.40776E+00
rms(prec ) = 0.41804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
2.2083 1.3128 0.7633 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8519.37110159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.44236063
PAW double counting = 7471.14920881 -7451.11886708
entropy T*S EENTRO = 0.02705067
eigenvalues EBANDS = -1042.06860363
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.22112000 eV
energy without entropy = -165.24817067 energy(sigma->0) = -165.23013689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1161737E+02 (-0.5628367E+00)
number of electron 87.0000039 magnetization 10.4235264
augmentation part 3.5568094 magnetization 9.3434880
Broyden mixing:
rms(total) = 0.31057E+00 rms(broyden)= 0.31044E+00
rms(prec ) = 0.31927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
1.8950 1.8950 0.8288 0.8288 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8533.89888974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.82592589
PAW double counting = 7627.57096039 -7607.49386054
entropy T*S EENTRO = 0.03312594
eigenvalues EBANDS = -1031.59458641
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.83849227 eV
energy without entropy = -176.87161821 energy(sigma->0) = -176.84953425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6792942E+01 (-0.3294747E+00)
number of electron 87.0000039 magnetization 6.4909834
augmentation part 3.5333940 magnetization 5.4570487
Broyden mixing:
rms(total) = 0.21242E+00 rms(broyden)= 0.21234E+00
rms(prec ) = 0.21804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
2.5790 2.5790 1.1443 0.8822 0.7009 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8535.70503919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.61912240
PAW double counting = 7533.94808222 -7513.79790161
entropy T*S EENTRO = 0.03040634
eigenvalues EBANDS = -1031.44493617
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.63143382 eV
energy without entropy = -183.66184016 energy(sigma->0) = -183.64156926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4603825E+01 (-0.2376852E+00)
number of electron 87.0000039 magnetization 5.0739854
augmentation part 3.5282009 magnetization 4.1022077
Broyden mixing:
rms(total) = 0.14147E+00 rms(broyden)= 0.14131E+00
rms(prec ) = 0.14648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.9996 2.4976 1.2318 0.7815 0.7815 0.6361 0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8537.12393497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79404962
PAW double counting = 7447.87091112 -7427.63112516
entropy T*S EENTRO = 0.02714806
eigenvalues EBANDS = -1030.89113955
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.23525867 eV
energy without entropy = -188.26240674 energy(sigma->0) = -188.24430803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1093998E+01 (-0.2626240E-01)
number of electron 87.0000038 magnetization 3.4089740
augmentation part 3.5226461 magnetization 2.4320357
Broyden mixing:
rms(total) = 0.92452E-01 rms(broyden)= 0.92419E-01
rms(prec ) = 0.96480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
4.2620 2.3111 1.2904 0.8406 0.8406 0.8934 0.6198 0.7351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8538.74745023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.86391182
PAW double counting = 7425.21766827 -7404.98208587
entropy T*S EENTRO = 0.03453728
eigenvalues EBANDS = -1029.43467050
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.32925703 eV
energy without entropy = -189.36379431 energy(sigma->0) = -189.34076946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1076285E+01 (-0.2520687E-01)
number of electron 87.0000039 magnetization 2.8532579
augmentation part 3.5294732 magnetization 1.9055510
Broyden mixing:
rms(total) = 0.77565E-01 rms(broyden)= 0.77388E-01
rms(prec ) = 0.82745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
4.5426 2.1417 1.6776 0.9371 0.9371 0.7071 0.7071 0.6163 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8537.88551530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.72349021
PAW double counting = 7378.57693609 -7358.32769706
entropy T*S EENTRO = 0.03283493
eigenvalues EBANDS = -1030.24442272
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.40554166 eV
energy without entropy = -190.43837659 energy(sigma->0) = -190.41648664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3019686E+00 (-0.4662383E-02)
number of electron 87.0000039 magnetization 2.0188527
augmentation part 3.5281403 magnetization 1.0883220
Broyden mixing:
rms(total) = 0.46159E-01 rms(broyden)= 0.46104E-01
rms(prec ) = 0.48673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
5.3033 2.0876 1.8490 1.1152 0.9160 0.9160 0.7147 0.7147 0.6772 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8538.77456116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.46920886
PAW double counting = 7380.16740669 -7359.93466539
entropy T*S EENTRO = 0.03527562
eigenvalues EBANDS = -1029.38900705
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.70751023 eV
energy without entropy = -190.74278585 energy(sigma->0) = -190.71926877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.5834124E+00 (-0.4300250E-02)
number of electron 87.0000038 magnetization 1.4952358
augmentation part 3.5256003 magnetization 0.5743695
Broyden mixing:
rms(total) = 0.31030E-01 rms(broyden)= 0.30979E-01
rms(prec ) = 0.33038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
5.7881 2.2839 2.2839 1.3269 0.9888 0.9888 0.7016 0.7016 0.7487 0.6354
0.6354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8538.36337758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.83411944
PAW double counting = 7360.95888689 -7340.73130369
entropy T*S EENTRO = 0.03521852
eigenvalues EBANDS = -1029.74329841
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.29092264 eV
energy without entropy = -191.32614116 energy(sigma->0) = -191.30266215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3946698E+00 (-0.1772700E-02)
number of electron 87.0000039 magnetization 1.2417581
augmentation part 3.5230503 magnetization 0.3321918
Broyden mixing:
rms(total) = 0.17281E-01 rms(broyden)= 0.17224E-01
rms(prec ) = 0.18775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
6.2428 2.5158 2.5158 1.3966 0.9646 0.9231 0.9231 0.6835 0.6835 0.7542
0.6319 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8538.27424753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45386700
PAW double counting = 7369.06229364 -7348.84004839
entropy T*S EENTRO = 0.03518771
eigenvalues EBANDS = -1029.84147707
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68559246 eV
energy without entropy = -191.72078017 energy(sigma->0) = -191.69732169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2154461E+00 (-0.4598841E-03)
number of electron 87.0000039 magnetization 1.0763239
augmentation part 3.5239480 magnetization 0.1765595
Broyden mixing:
rms(total) = 0.97629E-02 rms(broyden)= 0.97438E-02
rms(prec ) = 0.10665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
6.6300 2.9111 2.4160 1.3295 1.3295 1.2865 0.6845 0.6845 0.8556 0.8556
0.6988 0.6443 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8537.78879649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.21650888
PAW double counting = 7370.90134785 -7350.67742858
entropy T*S EENTRO = 0.03540430
eigenvalues EBANDS = -1030.30690668
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90103853 eV
energy without entropy = -191.93644283 energy(sigma->0) = -191.91283997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1504092E+00 (-0.3219247E-03)
number of electron 87.0000039 magnetization 1.0251819
augmentation part 3.5255652 magnetization 0.1323302
Broyden mixing:
rms(total) = 0.63993E-02 rms(broyden)= 0.63783E-02
rms(prec ) = 0.71301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
6.8551 3.4200 2.1614 1.9902 1.4848 0.9658 0.9658 0.6819 0.6819 0.8160
0.8160 0.6550 0.6550 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8537.14879650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03782986
PAW double counting = 7374.23683324 -7354.00839819
entropy T*S EENTRO = 0.03544833
eigenvalues EBANDS = -1030.92319664
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05144771 eV
energy without entropy = -192.08689605 energy(sigma->0) = -192.06326382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6671990E-01 (-0.8914311E-04)
number of electron 87.0000039 magnetization 1.0092589
augmentation part 3.5249046 magnetization 0.1181171
Broyden mixing:
rms(total) = 0.32733E-02 rms(broyden)= 0.32653E-02
rms(prec ) = 0.38820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
6.9577 3.6543 2.1898 2.1898 1.5001 1.0307 1.0307 0.6824 0.6824 0.9038
0.9038 0.7345 0.6877 0.6246 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8537.02965920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97386884
PAW double counting = 7379.33660493 -7359.10778263
entropy T*S EENTRO = 0.03540118
eigenvalues EBANDS = -1031.04543291
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11816761 eV
energy without entropy = -192.15356879 energy(sigma->0) = -192.12996800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1492615E-01 (-0.3880839E-04)
number of electron 87.0000039 magnetization 1.0027427
augmentation part 3.5240229 magnetization 0.1118931
Broyden mixing:
rms(total) = 0.17709E-02 rms(broyden)= 0.17633E-02
rms(prec ) = 0.22472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
7.0231 3.7756 2.3072 2.3072 1.4256 1.0493 1.0493 0.6830 0.6830 0.9475
0.9475 0.7783 0.7783 0.6661 0.6261 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.98121897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96174653
PAW double counting = 7380.59060570 -7360.36245158
entropy T*S EENTRO = 0.03538676
eigenvalues EBANDS = -1031.09599439
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13309376 eV
energy without entropy = -192.16848052 energy(sigma->0) = -192.14488934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2892937E-02 (-0.6797065E-05)
number of electron 87.0000039 magnetization 0.9992720
augmentation part 3.5241132 magnetization 0.1085668
Broyden mixing:
rms(total) = 0.11834E-02 rms(broyden)= 0.11818E-02
rms(prec ) = 0.16036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
7.0507 3.8843 2.3645 2.3645 1.4349 1.4349 0.9982 0.9982 1.0370 0.6834
0.6834 0.8622 0.8622 0.7226 0.6606 0.6213 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.88243792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95527833
PAW double counting = 7380.00519766 -7359.77665826
entropy T*S EENTRO = 0.03540192
eigenvalues EBANDS = -1031.19160061
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13598669 eV
energy without entropy = -192.17138861 energy(sigma->0) = -192.14778733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1578353E-02 (-0.7136494E-05)
number of electron 87.0000039 magnetization 0.9983206
augmentation part 3.5242659 magnetization 0.1076066
Broyden mixing:
rms(total) = 0.55614E-03 rms(broyden)= 0.55556E-03
rms(prec ) = 0.92059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
7.0748 4.0174 2.4620 2.4620 1.6051 1.6051 1.0226 1.0226 1.0712 0.6835
0.6835 0.8527 0.8527 0.7982 0.7038 0.6641 0.6231 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.78706627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95098980
PAW double counting = 7379.35012324 -7359.12164871
entropy T*S EENTRO = 0.03541346
eigenvalues EBANDS = -1031.28420876
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13756505 eV
energy without entropy = -192.17297851 energy(sigma->0) = -192.14936953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3223778E-03 (-0.2356210E-05)
number of electron 87.0000039 magnetization 0.9986223
augmentation part 3.5243104 magnetization 0.1078363
Broyden mixing:
rms(total) = 0.39788E-03 rms(broyden)= 0.39768E-03
rms(prec ) = 0.66978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
7.0862 4.1281 2.5395 2.5395 1.7489 1.7489 1.0255 1.0255 1.1525 0.6834
0.6834 0.9699 0.9016 0.9016 0.7447 0.6641 0.6641 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.73419014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94925066
PAW double counting = 7378.94742005 -7358.71906842
entropy T*S EENTRO = 0.03541548
eigenvalues EBANDS = -1031.33554725
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13788742 eV
energy without entropy = -192.17330291 energy(sigma->0) = -192.14969258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3560298E-03 (-0.1899788E-05)
number of electron 87.0000039 magnetization 0.9994674
augmentation part 3.5243328 magnetization 0.1085721
Broyden mixing:
rms(total) = 0.28537E-03 rms(broyden)= 0.28514E-03
rms(prec ) = 0.44123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
7.0869 4.2298 2.8281 2.3615 2.3615 1.6059 1.3528 1.0232 1.0232 1.1202
0.6834 0.6834 0.8991 0.8991 0.8183 0.7313 0.6837 0.6192 0.6192 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.68310836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94747486
PAW double counting = 7378.58415971 -7358.35594947
entropy T*S EENTRO = 0.03541645
eigenvalues EBANDS = -1031.38506884
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13824345 eV
energy without entropy = -192.17365990 energy(sigma->0) = -192.15004894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3751031E-03 (-0.9190583E-06)
number of electron 87.0000039 magnetization 0.9998776
augmentation part 3.5243266 magnetization 0.1089322
Broyden mixing:
rms(total) = 0.19884E-03 rms(broyden)= 0.19850E-03
rms(prec ) = 0.28776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
7.0879 4.4316 3.2573 2.4619 2.4619 1.5678 1.5678 1.0276 1.0276 0.6835
0.6835 1.0545 1.0545 0.8869 0.8869 0.8846 0.7275 0.6607 0.6165 0.6266
0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.66132243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94667943
PAW double counting = 7378.57833208 -7358.35020756
entropy T*S EENTRO = 0.03541673
eigenvalues EBANDS = -1031.40634899
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13861856 eV
energy without entropy = -192.17403528 energy(sigma->0) = -192.15042413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2557428E-03 (-0.4523305E-06)
number of electron 87.0000039 magnetization 0.9999283
augmentation part 3.5243084 magnetization 0.1090294
Broyden mixing:
rms(total) = 0.10859E-03 rms(broyden)= 0.10824E-03
rms(prec ) = 0.16132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
7.0978 4.9418 3.6754 2.5007 2.5007 1.7983 1.7983 1.0195 1.0195 1.1761
1.1761 0.6835 0.6835 0.9418 0.8757 0.8757 0.7664 0.7292 0.6609 0.6221
0.6221 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.65276502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94607550
PAW double counting = 7378.70773758 -7358.47963616
entropy T*S EENTRO = 0.03541611
eigenvalues EBANDS = -1031.41453451
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13887430 eV
energy without entropy = -192.17429041 energy(sigma->0) = -192.15067967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.9424312E-04 (-0.1958331E-06)
number of electron 87.0000039 magnetization 0.9999828
augmentation part 3.5243002 magnetization 0.1091412
Broyden mixing:
rms(total) = 0.95787E-04 rms(broyden)= 0.95678E-04
rms(prec ) = 0.12720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
7.1021 5.5502 3.8963 2.5530 2.5530 1.8375 1.8375 1.2086 1.2086 1.0263
1.0263 0.6835 0.6835 1.0292 0.9563 0.8726 0.8726 0.7672 0.6875 0.6483
0.6256 0.6256 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.65086400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94569057
PAW double counting = 7378.77680604 -7358.54868809
entropy T*S EENTRO = 0.03541605
eigenvalues EBANDS = -1031.41616130
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13896854 eV
energy without entropy = -192.17438459 energy(sigma->0) = -192.15077389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1855104E-04 (-0.6751433E-07)
number of electron 87.0000039 magnetization 0.9999935
augmentation part 3.5243036 magnetization 0.1091845
Broyden mixing:
rms(total) = 0.53362E-04 rms(broyden)= 0.53197E-04
rms(prec ) = 0.79583E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
7.0975 6.3942 4.0488 2.5654 2.5654 1.6554 1.6554 1.6836 1.6836 1.0178
1.0178 0.6835 0.6835 1.0443 1.0443 0.8739 0.8739 0.8217 0.7407 0.6614
0.6614 0.6210 0.6210 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.65343697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94558853
PAW double counting = 7378.78515606 -7358.55703217
entropy T*S EENTRO = 0.03541668
eigenvalues EBANDS = -1031.41351141
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13898709 eV
energy without entropy = -192.17440378 energy(sigma->0) = -192.15079265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.8123610E-05 (-0.4232424E-07)
number of electron 87.0000039 magnetization 0.9999935
augmentation part 3.5243036 magnetization 0.1091845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.29059038
-Hartree energ DENC = -8536.65836487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94554226
PAW double counting = 7378.77720079 -7358.54907228
entropy T*S EENTRO = 0.03541750
eigenvalues EBANDS = -1031.40855083
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13899522 eV
energy without entropy = -192.17441272 energy(sigma->0) = -192.15080105
--------------------------------------------------------------------------------------------------------
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 -73.3843 2 -43.2580 3 -43.4118 4 -41.5698 5 -41.6774
6 -41.5781 7 -41.5720 8 -41.6099 9 -41.5821 10 -41.3572
11 -41.3566 12 -41.2167 13 -41.3677 14 -41.2952 15 -41.3308
16 -41.5927 17 -41.5330 18 -41.4930 19 -41.4045 20 -41.4303
21 -41.4090 22 -41.5569 23 -41.5139 24 -57.4978 25 -59.3273
26 -59.3072 27 -59.0086 28 -59.0546 29 -57.7304 30 -57.5996
31 -93.0613 32 -93.1730 33 -79.8983 34 -79.8367 35 -79.7817
36 -79.6909
E-fermi : -5.7073 XC(G=0): -0.9684 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8198 1.00000
2 -24.6674 1.00000
3 -24.4007 1.00000
4 -24.1894 1.00000
5 -20.9444 1.00000
6 -17.3621 1.00000
7 -16.8551 1.00000
8 -16.5765 1.00000
9 -16.3033 1.00000
10 -16.2832 1.00000
11 -16.0711 1.00000
12 -15.9257 1.00000
13 -12.5248 1.00000
14 -12.1333 1.00000
15 -11.4319 1.00000
16 -11.2504 1.00000
17 -11.1919 1.00000
18 -10.6631 1.00000
19 -10.6292 1.00000
20 -10.4756 1.00000
21 -10.4299 1.00000
22 -10.3160 1.00000
23 -10.1848 1.00000
24 -10.0812 1.00000
25 -9.8861 1.00000
26 -9.8561 1.00000
27 -9.4073 1.00000
28 -9.2686 1.00000
29 -9.1054 1.00000
30 -8.9981 1.00000
31 -8.8413 1.00000
32 -8.5020 1.00000
33 -7.5993 1.00000
34 -7.5172 1.00000
35 -7.3808 1.00000
36 -7.2242 1.00000
37 -7.1189 1.00000
38 -6.9493 1.00000
39 -6.7387 1.00000
40 -6.2523 1.00040
41 -6.1534 1.00355
42 -6.0838 1.01148
43 -5.9480 1.03539
44 -5.8415 0.94918
45 -0.6559 -0.00000
46 -0.3647 0.00000
47 -0.1366 0.00000
48 0.1186 0.00000
49 0.2714 0.00000
50 0.4021 0.00000
51 0.4732 0.00000
52 0.4946 0.00000
53 0.5530 0.00000
54 0.6274 0.00000
55 0.7066 0.00000
56 0.7720 0.00000
57 0.8293 0.00000
58 0.8383 0.00000
59 0.8877 0.00000
60 0.9557 0.00000
61 1.0224 0.00000
62 1.0339 0.00000
63 1.1430 0.00000
64 1.1649 0.00000
65 1.2001 0.00000
66 1.2173 0.00000
67 1.3142 0.00000
68 1.3839 0.00000
69 1.4355 0.00000
70 1.4713 0.00000
71 1.5073 0.00000
72 1.5700 0.00000
73 1.5759 0.00000
74 1.5945 0.00000
75 1.6150 0.00000
76 1.7000 0.00000
77 1.7357 0.00000
78 1.7655 0.00000
79 1.8002 0.00000
80 1.8413 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8198 1.00000
2 -24.6674 1.00000
3 -24.4007 1.00000
4 -24.1894 1.00000
5 -19.7128 1.00000
6 -17.3621 1.00000
7 -16.8551 1.00000
8 -16.5765 1.00000
9 -16.3033 1.00000
10 -16.2832 1.00000
11 -16.0711 1.00000
12 -15.9257 1.00000
13 -12.5248 1.00000
14 -12.1333 1.00000
15 -11.4319 1.00000
16 -11.1919 1.00000
17 -10.8989 1.00000
18 -10.6631 1.00000
19 -10.6292 1.00000
20 -10.4756 1.00000
21 -10.4299 1.00000
22 -10.3160 1.00000
23 -10.1848 1.00000
24 -10.0812 1.00000
25 -9.8862 1.00000
26 -9.8561 1.00000
27 -9.4073 1.00000
28 -9.2686 1.00000
29 -9.1054 1.00000
30 -8.9981 1.00000
31 -8.8413 1.00000
32 -8.5020 1.00000
33 -7.5993 1.00000
34 -7.3808 1.00000
35 -7.1189 1.00000
36 -6.9514 1.00000
37 -6.9491 1.00000
38 -6.7387 1.00000
39 -6.2523 1.00040
40 -6.1534 1.00355
41 -6.0838 1.01148
42 -5.9480 1.03539
43 -5.8415 0.94919
44 -4.1517 -0.00000
45 -0.5740 -0.00000
46 -0.2960 0.00000
47 -0.1284 0.00000
48 0.1207 0.00000
49 0.2795 0.00000
50 0.4194 0.00000
51 0.5065 0.00000
52 0.5284 0.00000
53 0.5839 0.00000
54 0.6606 0.00000
55 0.7392 0.00000
56 0.8031 0.00000
57 0.8384 0.00000
58 0.8709 0.00000
59 0.9260 0.00000
60 0.9821 0.00000
61 1.0552 0.00000
62 1.0823 0.00000
63 1.1701 0.00000
64 1.1996 0.00000
65 1.2281 0.00000
66 1.2581 0.00000
67 1.3450 0.00000
68 1.4408 0.00000
69 1.4754 0.00000
70 1.5157 0.00000
71 1.5595 0.00000
72 1.5972 0.00000
73 1.6293 0.00000
74 1.6389 0.00000
75 1.6922 0.00000
76 1.7422 0.00000
77 1.7697 0.00000
78 1.7858 0.00000
79 1.8211 0.00000
80 1.8746 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
14.066 16.893 -0.002 -0.001 -0.004 -0.008 -0.003 -0.019
16.893 20.291 -0.002 -0.001 -0.006 -0.010 -0.004 -0.024
-0.002 -0.002 -7.457 0.038 0.063 -10.364 0.060 0.101
-0.001 -0.001 0.038 -7.347 -0.006 0.060 -10.187 -0.010
-0.004 -0.006 0.063 -0.006 -7.326 0.101 -0.010 -10.155
-0.008 -0.010 -10.364 0.060 0.101 -13.757 0.095 0.159
-0.003 -0.004 0.060 -10.187 -0.010 0.095 -13.477 -0.016
-0.019 -0.024 0.101 -0.010 -10.155 0.159 -0.016 -13.427
pseudopotential strength for first ion, spin component: 2
13.699 16.445 -0.003 -0.001 -0.007 -0.009 -0.004 -0.022
16.445 19.744 -0.004 -0.001 -0.009 -0.012 -0.005 -0.027
-0.003 -0.004 -7.044 -0.054 -0.069 -9.707 -0.088 -0.111
-0.001 -0.001 -0.054 -7.241 0.029 -0.088 -10.022 0.046
-0.007 -0.009 -0.069 0.029 -7.198 -0.111 0.046 -9.956
-0.009 -0.012 -9.707 -0.088 -0.111 -12.718 -0.139 -0.177
-0.004 -0.005 -0.088 -10.022 0.046 -0.139 -13.218 0.073
-0.022 -0.027 -0.111 0.046 -9.956 -0.177 0.073 -13.115
total augmentation occupancy for first ion, spin component: 1
5.931 -2.453 0.517 0.220 1.164 -0.136 -0.059 -0.305
-2.453 1.215 -0.463 -0.203 -1.040 0.086 0.038 0.194
0.517 -0.463 1.227 0.288 0.387 -0.074 -0.084 -0.087
0.220 -0.203 0.288 2.245 -0.144 -0.084 -0.408 0.060
1.164 -1.040 0.387 -0.144 2.088 -0.087 0.060 -0.283
-0.136 0.086 -0.074 -0.084 -0.087 0.010 0.016 0.014
-0.059 0.038 -0.084 -0.408 0.060 0.016 0.076 -0.013
-0.305 0.194 -0.087 0.060 -0.283 0.014 -0.013 0.044
total augmentation occupancy for first ion, spin component: 2
-0.285 0.192 0.006 0.003 0.014 0.006 0.003 0.014
0.192 -0.095 -0.004 -0.002 -0.009 -0.004 -0.002 -0.009
0.006 -0.004 0.811 -0.222 -0.316 -0.012 0.006 0.008
0.003 -0.002 -0.222 0.067 0.087 0.006 0.009 -0.003
0.014 -0.009 -0.316 0.087 0.126 0.008 -0.003 0.005
0.006 -0.004 -0.012 0.006 0.008 -0.000 -0.001 -0.001
0.003 -0.002 0.006 0.009 -0.003 -0.001 -0.004 0.001
0.014 -0.009 0.008 -0.003 0.005 -0.001 0.001 -0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 2870.70462 1007.29489 1692.28829 -1105.27596 166.76455 172.67088
Hartree 3722.40535 2182.22937 2632.04766 -914.88908 129.10661 143.75806
E(xc) -340.98069 -341.93732 -340.87607 -0.26930 0.16914 -0.00061
Local -7487.21707 -4105.46079 -5201.80505 1998.56881 -294.50779 -315.62622
n-local -128.02451 -129.32097 -131.51481 -4.79623 0.29546 2.02747
augment 16.91259 18.08900 17.48547 1.60405 -0.05329 -0.48773
Kinetic 1334.63603 1357.39540 1320.72862 24.97176 -1.91182 -2.54037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2152110 -5.3619555 -5.2974158 -0.0859481 -0.1371303 -0.1985117
in kB -1.8568206 -1.9090675 -1.8860888 -0.0306009 -0.0488238 -0.0706780
external PRESSURE = -1.8839923 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
-----------------------------------------------------------------------------------------------
0.197E+02 0.275E+02 0.628E+00 -.494E+02 -.407E+02 -.631E+01 0.296E+02 0.133E+02 0.610E+01 0.135E-03 0.113E-03 0.111E-03
-.220E+02 -.220E+02 -.586E+02 0.240E+02 0.243E+02 0.641E+02 -.213E+01 -.243E+01 -.579E+01 0.323E-04 0.375E-04 0.623E-04
-.484E+02 -.533E+01 0.420E+02 0.538E+02 0.618E+01 -.467E+02 -.524E+01 -.811E+00 0.450E+01 0.445E-04 0.206E-04 -.358E-05
0.837E+02 0.152E+02 0.282E+02 -.889E+02 -.170E+02 -.279E+02 0.525E+01 0.178E+01 -.253E+00 -.102E-03 -.212E-04 -.184E-04
0.244E+02 -.758E+02 0.286E+02 -.244E+02 0.813E+02 -.278E+02 -.583E-01 -.547E+01 -.725E+00 -.620E-04 0.433E-04 -.374E-04
0.161E+01 0.290E+01 0.871E+02 0.316E+00 -.392E+01 -.923E+02 -.193E+01 0.102E+01 0.518E+01 -.370E-04 -.904E-05 -.484E-04
0.610E+02 0.471E+01 -.638E+02 -.639E+02 -.600E+01 0.684E+02 0.292E+01 0.129E+01 -.463E+01 -.814E-04 -.139E-04 0.402E-04
0.234E+02 -.774E+02 -.192E+02 -.221E+02 0.828E+02 0.195E+02 -.123E+01 -.537E+01 -.248E+00 -.655E-04 0.357E-04 0.241E-04
0.751E+02 -.138E+01 0.360E+02 -.784E+02 0.514E+00 -.404E+02 0.327E+01 0.869E+00 0.435E+01 -.949E-04 -.129E-04 -.245E-04
-.293E+02 -.640E+01 0.872E+02 0.313E+02 0.809E+01 -.922E+02 -.200E+01 -.169E+01 0.500E+01 0.109E-04 -.216E-04 -.651E-04
-.217E+02 0.800E+02 0.284E+02 0.234E+02 -.852E+02 -.274E+02 -.171E+01 0.521E+01 -.908E+00 -.577E-05 -.441E-04 -.877E-04
0.501E+02 0.256E+02 0.448E+02 -.558E+02 -.255E+02 -.450E+02 0.564E+01 -.763E-01 0.191E+00 -.303E-04 -.397E-04 -.701E-04
-.357E+02 0.774E+02 -.219E+02 0.365E+02 -.828E+02 0.235E+02 -.848E+00 0.538E+01 -.159E+01 0.629E-04 -.148E-04 0.220E-04
-.548E+02 0.179E+02 0.581E+02 0.562E+02 -.174E+02 -.633E+02 -.142E+01 -.465E+00 0.529E+01 0.881E-04 -.810E-05 -.431E-04
-.705E+02 -.179E+02 -.403E+02 0.738E+02 0.211E+02 0.433E+02 -.338E+01 -.323E+01 -.295E+01 0.951E-04 0.205E-04 0.415E-04
0.394E+02 -.742E+02 0.149E+02 -.433E+02 0.775E+02 -.164E+02 0.388E+01 -.334E+01 0.152E+01 -.859E-04 0.497E-04 -.198E-04
-.171E+02 -.528E+02 -.619E+02 0.187E+02 0.544E+02 0.668E+02 -.155E+01 -.158E+01 -.489E+01 -.433E-05 0.352E-04 0.885E-04
-.443E+02 -.507E+02 0.372E+02 0.484E+02 0.515E+02 -.405E+02 -.415E+01 -.784E+00 0.337E+01 0.301E-04 0.351E-04 -.526E-04
-.114E+02 -.765E+02 0.619E+01 0.968E+01 0.813E+02 -.827E+01 0.167E+01 -.474E+01 0.205E+01 0.400E-04 0.452E-04 0.261E-04
-.128E+02 -.221E+02 -.791E+02 0.120E+02 0.223E+02 0.845E+02 0.818E+00 -.116E+00 -.533E+01 0.410E-04 0.425E-04 0.738E-04
-.809E+02 -.240E+02 -.599E+01 0.863E+02 0.237E+02 0.516E+01 -.534E+01 0.249E+00 0.817E+00 0.929E-04 0.435E-04 0.323E-04
0.641E+01 0.147E+02 -.873E+02 -.661E+01 -.147E+02 0.926E+02 0.202E+00 -.156E-01 -.529E+01 -.402E-04 0.504E-06 0.448E-04
0.300E+02 0.820E+02 -.381E+01 -.317E+02 -.868E+02 0.243E+01 0.164E+01 0.485E+01 0.137E+01 -.596E-04 -.155E-04 0.841E-05
0.274E+02 0.748E+02 -.103E+03 -.263E+02 -.725E+02 0.101E+03 -.116E+01 -.236E+01 0.217E+01 -.185E-03 0.160E-04 0.809E-04
0.150E+03 -.686E+02 0.198E+03 -.154E+03 0.713E+02 -.202E+03 0.355E+01 -.275E+01 0.438E+01 -.264E-03 -.248E-04 -.139E-03
0.218E+03 -.920E+02 -.725E+02 -.224E+03 0.954E+02 0.730E+02 0.514E+01 -.340E+01 -.454E+00 -.142E-03 -.145E-03 0.559E-04
-.759E+01 0.117E+03 0.218E+03 0.504E+01 -.121E+03 -.222E+03 0.255E+01 0.387E+01 0.469E+01 -.114E-03 -.247E-03 -.463E-03
-.214E+03 0.114E+03 -.175E+02 0.220E+03 -.116E+03 0.166E+02 -.604E+01 0.172E+01 0.678E+00 0.361E-03 -.685E-04 0.532E-04
-.127E+02 -.178E+03 -.190E+02 0.120E+02 0.175E+03 0.189E+02 0.641E+00 0.306E+01 0.547E-01 -.105E-03 0.815E-04 0.411E-04
-.111E+03 -.120E+03 -.874E+02 0.110E+03 0.117E+03 0.860E+02 0.139E+01 0.208E+01 0.140E+01 0.186E-03 0.195E-03 0.183E-03
-.286E+02 -.338E+02 -.748E+02 0.285E+02 0.351E+02 0.758E+02 0.129E+00 -.140E+01 -.106E+01 -.260E-04 0.104E-03 0.182E-03
-.366E+01 -.332E+02 -.478E+02 0.537E+01 0.350E+02 0.483E+02 -.175E+01 -.177E+01 -.538E+00 -.317E-03 -.791E-04 0.105E-03
0.626E+02 0.135E+03 0.148E+03 -.468E+02 -.164E+03 -.151E+03 -.158E+02 0.293E+02 0.367E+01 -.358E-03 -.110E-03 -.224E-03
0.123E+03 0.115E+03 -.201E+03 -.116E+03 -.142E+03 0.220E+03 -.731E+01 0.272E+02 -.188E+02 -.444E-03 -.216E-04 0.234E-03
-.174E+03 -.134E+03 0.162E+03 0.191E+03 0.164E+03 -.167E+03 -.169E+02 -.293E+02 0.476E+01 0.766E-04 -.108E-04 -.515E-03
-.830E+01 0.213E+03 -.152E+03 -.160E+02 -.232E+03 0.168E+03 0.244E+02 0.195E+02 -.151E+02 0.331E-03 -.229E-03 0.178E-03
-----------------------------------------------------------------------------------------------
-.127E+02 -.496E+02 0.704E+01 -.284E-13 -.853E-13 0.000E+00 0.127E+02 0.496E+02 -.703E+01 -.998E-03 -.217E-03 -.123E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.77616 6.04516 8.84850 -0.118021 0.073648 0.421561
16.14380 6.43694 9.74766 -0.099683 -0.109758 -0.247906
16.57307 6.17975 8.20579 0.214013 0.034113 -0.171786
2.88588 7.79238 5.46692 0.011564 0.005685 0.001646
3.94607 9.23453 5.57108 0.005993 0.003162 -0.003728
4.30944 7.94181 4.39592 -0.003591 -0.003809 0.007711
2.06094 8.32220 9.85591 0.009127 0.001127 -0.011321
2.88896 9.64844 8.99277 0.000172 -0.001834 -0.000606
1.98574 8.40172 8.07248 0.011157 -0.000088 0.013203
8.27223 6.55124 4.41216 0.009522 0.004335 -0.024746
8.22366 5.19107 5.57232 0.007873 -0.028706 0.011678
6.77831 6.23148 5.34842 -0.021804 0.003402 0.000091
10.40173 4.10780 8.59723 0.000354 -0.024609 0.033303
10.51948 5.24591 7.22080 -0.017564 -0.018378 0.122509
10.90536 5.80310 8.88009 -0.057874 -0.035678 0.004197
4.81335 10.41720 7.57363 0.007293 -0.011116 0.002290
5.93794 10.05449 8.89473 0.001890 0.003969 -0.006634
6.46806 9.89313 7.20238 -0.002912 0.002570 -0.000672
8.69323 9.31229 8.38529 -0.028076 0.034764 -0.024724
8.86509 8.37312 9.88603 0.001488 -0.002319 0.044805
10.12311 8.29655 8.63402 0.046603 0.001663 -0.013195
6.34075 6.74722 9.62121 0.004243 -0.003022 0.014281
6.03182 5.72269 8.22260 0.008373 -0.015854 -0.006174
6.37338 6.72984 8.51819 -0.032816 0.024371 -0.003904
3.93131 8.14214 5.41063 0.005367 -0.019583 0.006394
2.63403 8.57451 8.95054 0.007519 -0.022134 -0.002819
7.88054 6.22225 5.38488 -0.004756 0.027587 0.024717
10.23931 5.14904 8.28830 -0.060195 0.100241 -0.176787
5.62159 9.73884 7.88848 0.001144 -0.009720 0.000832
9.03857 8.35669 8.80082 -0.008576 -0.017247 -0.004169
8.16730 6.90210 8.01552 0.059779 -0.096798 0.001354
5.09752 7.93523 7.89718 -0.033254 0.029393 -0.014941
4.74487 7.44401 6.34615 0.005008 -0.000951 0.004346
3.79233 7.75010 8.91403 0.000197 0.002997 0.003553
8.36167 7.12649 6.38004 0.005559 0.027581 0.006748
8.85852 5.46344 8.49595 0.064885 0.040993 -0.011108
-----------------------------------------------------------------------------------
total drift: -0.000337 -0.001012 0.005317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1389952167 eV
energy without entropy= -192.1744127199 energy(sigma->0) = -192.15080105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %