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 2025.09.01 13:24:05
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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
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 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 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
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
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 = 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 1.65 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.371 0.375 0.338- 3 1.63 9 1.63 8 1.64 7 1.64
2 0.453 0.524 0.496- 3 1.61 5 1.62 6 1.62 4 1.66
3 0.414 0.423 0.433- 2 1.61 1 1.63
4 0.364 0.626 0.472- 10 1.36 2 1.66
5 0.450 0.491 0.601- 11 1.43 2 1.62
6 0.579 0.568 0.480- 12 1.43 2 1.62
7 0.423 0.461 0.263- 13 1.43 1 1.64
8 0.415 0.247 0.323- 14 1.42 1 1.64
9 0.236 0.365 0.331- 15 1.43 1 1.63
10 0.369 0.725 0.515- 17 1.10 18 1.10 4 1.36
11 0.359 0.439 0.647- 21 1.10 19 1.10 20 1.10 5 1.43
12 0.620 0.615 0.398- 22 1.10 23 1.10 24 1.11 6 1.43
13 0.403 0.449 0.170- 26 1.10 25 1.10 27 1.10 7 1.43
14 0.529 0.216 0.331- 28 1.10 30 1.10 29 1.10 8 1.42
15 0.160 0.457 0.341- 33 1.10 31 1.11 32 1.11 9 1.43
16 0.268 0.793 0.572- 36 1.02
17 0.417 0.730 0.577- 10 1.10
18 0.367 0.799 0.472- 10 1.10
19 0.380 0.352 0.663- 11 1.10
20 0.344 0.485 0.709- 11 1.10
21 0.282 0.441 0.607- 11 1.10
22 0.711 0.599 0.395- 12 1.10
23 0.580 0.577 0.340- 12 1.10
24 0.607 0.706 0.396- 12 1.11
25 0.478 0.475 0.133- 13 1.10
26 0.384 0.363 0.151- 13 1.10
27 0.333 0.503 0.149- 13 1.10
28 0.552 0.169 0.270- 14 1.10
29 0.583 0.289 0.337- 14 1.10
30 0.539 0.162 0.390- 14 1.10
31 0.173 0.503 0.404- 15 1.11
32 0.167 0.517 0.285- 15 1.11
33 0.074 0.423 0.341- 15 1.10
34 0.217 0.913 0.543- 36 1.00
35 0.238 0.892 0.652- 36 1.03
36 0.267 0.875 0.588- 34 1.00 16 1.02 35 1.03
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 .
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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
position of ions in fractional coordinates (direct lattice)
0.370840090 0.375380330 0.337668300
0.452736120 0.524484090 0.496318340
0.413745660 0.423072500 0.433174220
0.363829510 0.625955350 0.471935520
0.449765160 0.490898320 0.600900580
0.578999240 0.568372430 0.480112700
0.423406370 0.460556400 0.262882550
0.414836790 0.247108980 0.322996070
0.235673130 0.365344800 0.331036180
0.368633260 0.725482950 0.515013210
0.359008970 0.439415210 0.646813370
0.620296470 0.614593340 0.398419940
0.403207460 0.449321670 0.169541220
0.528644740 0.215877700 0.330605720
0.159501240 0.456592550 0.340729670
0.267794000 0.792673980 0.571831890
0.417089140 0.729721030 0.577027020
0.367346230 0.799393720 0.471798890
0.380224100 0.352179780 0.662599240
0.344071470 0.485312550 0.709449830
0.282021280 0.440513890 0.606689860
0.710681380 0.598708600 0.394911510
0.579827610 0.576542250 0.339683840
0.606620630 0.705716600 0.396198880
0.478279930 0.475308540 0.132629340
0.383739790 0.362562870 0.151452860
0.333055670 0.502912260 0.148955710
0.551686330 0.169317290 0.270280030
0.583403420 0.289443560 0.336950760
0.539376400 0.162360010 0.389676450
0.172945090 0.502570970 0.403805410
0.167099110 0.516653890 0.285037220
0.073823600 0.423272860 0.340767070
0.217261540 0.912787140 0.543276840
0.238250000 0.891531300 0.651847970
0.266695200 0.875189860 0.588155280
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: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.041666667 0.041666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.041667 0.041667 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 68
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 = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 120 NGYF= 120 NGZF= 160
ions per type = 2 7 6 20 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 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 = 1 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. 19.57 19.57 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.329E-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 = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 99.0000 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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 60.00 404.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.585871 1.107136 4.670129 0.343245
Thomas-Fermi vector in A = 1.632131
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
non-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 18
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04166667 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.04166667 0.04166667 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.37084009 0.37538033 0.33766830
0.45273612 0.52448409 0.49631834
0.41374566 0.42307250 0.43317422
0.36382951 0.62595535 0.47193552
0.44976516 0.49089832 0.60090058
0.57899924 0.56837243 0.48011270
0.42340637 0.46055640 0.26288255
0.41483679 0.24710898 0.32299607
0.23567313 0.36534480 0.33103618
0.36863326 0.72548295 0.51501321
0.35900897 0.43941521 0.64681337
0.62029647 0.61459334 0.39841994
0.40320746 0.44932167 0.16954122
0.52864474 0.21587770 0.33060572
0.15950124 0.45659255 0.34072967
0.26779400 0.79267398 0.57183189
0.41708914 0.72972103 0.57702702
0.36734623 0.79939372 0.47179889
0.38022410 0.35217978 0.66259924
0.34407147 0.48531255 0.70944983
0.28202128 0.44051389 0.60668986
0.71068138 0.59870860 0.39491151
0.57982761 0.57654225 0.33968384
0.60662063 0.70571660 0.39619888
0.47827993 0.47530854 0.13262934
0.38373979 0.36256287 0.15145286
0.33305567 0.50291226 0.14895571
0.55168633 0.16931729 0.27028003
0.58340342 0.28944356 0.33695076
0.53937640 0.16236001 0.38967645
0.17294509 0.50257097 0.40380541
0.16709911 0.51665389 0.28503722
0.07382360 0.42327286 0.34076707
0.21726154 0.91278714 0.54327684
0.23825000 0.89153130 0.65184797
0.26669520 0.87518986 0.58815528
position of ions in cartesian coordinates (Angst):
4.45008108 4.50456396 5.06502450
5.43283344 6.29380908 7.44477510
4.96494792 5.07687000 6.49761330
4.36595412 7.51146420 7.07903280
5.39718192 5.89077984 9.01350870
6.94799088 6.82046916 7.20169050
5.08087644 5.52667680 3.94323825
4.97804148 2.96530776 4.84494105
2.82807756 4.38413760 4.96554270
4.42359912 8.70579540 7.72519815
4.30810764 5.27298252 9.70220055
7.44355764 7.37512008 5.97629910
4.83848952 5.39186004 2.54311830
6.34373688 2.59053240 4.95908580
1.91401488 5.47911060 5.11094505
3.21352800 9.51208776 8.57747835
5.00506968 8.75665236 8.65540530
4.40815476 9.59272464 7.07698335
4.56268920 4.22615736 9.93898860
4.12885764 5.82375060 10.64174745
3.38425536 5.28616668 9.10034790
8.52817656 7.18450320 5.92367265
6.95793132 6.91850700 5.09525760
7.27944756 8.46859920 5.94298320
5.73935916 5.70370248 1.98944010
4.60487748 4.35075444 2.27179290
3.99666804 6.03494712 2.23433565
6.62023596 2.03180748 4.05420045
7.00084104 3.47332272 5.05426140
6.47251680 1.94832012 5.84514675
2.07534108 6.03085164 6.05708115
2.00518932 6.19984668 4.27555830
0.88588320 5.07927432 5.11150605
2.60713848 10.95344568 8.14915260
2.85900000 10.69837560 9.77771955
3.20034240 10.50227832 8.82232920
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 24
IXMIN= -20 IYMIN= -20 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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 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 155972. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4017. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 49
(NGX =120 NGY =120 NGZ =160)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2425
Maximum index for augmentation-charges 1103 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.7900401E+03 (-0.2879723E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -8862.61835153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.55933783
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.00533549
eigenvalues EBANDS = -630.98822725
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.04010681 eV
energy without entropy = 790.04544230 energy(sigma->0) = 790.04188530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7560140E+03 (-0.7154252E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -8862.61835153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.55933783
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.03090609
eigenvalues EBANDS = -1386.97666260
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.02610086 eV
energy without entropy = 34.05700695 energy(sigma->0) = 34.03640289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2399454E+03 (-0.2389502E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -8862.61835153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.55933783
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.02499304
eigenvalues EBANDS = -1626.92795558
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.91927907 eV
energy without entropy = -205.89428603 energy(sigma->0) = -205.91094806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1377362E+02 (-0.1369465E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -8862.61835153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.55933783
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05635694
eigenvalues EBANDS = -1640.67021610
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.69290349 eV
energy without entropy = -219.63654656 energy(sigma->0) = -219.67411785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3370850E+00 (-0.3368321E+00)
number of electron 99.0000039 magnetization
augmentation part 6.4689584 magnetization
Broyden mixing:
rms(total) = 0.29003E+01 rms(broyden)= 0.28969E+01
rms(prec ) = 0.32577E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -8862.61835153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.55933783
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641880
eigenvalues EBANDS = -1641.00723919
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.02998845 eV
energy without entropy = -219.97356964 energy(sigma->0) = -220.01118218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.1818495E+02 (-0.5152476E+01)
number of electron 99.0000039 magnetization
augmentation part 5.5878674 magnetization
Broyden mixing:
rms(total) = 0.14167E+01 rms(broyden)= 0.14162E+01
rms(prec ) = 0.15267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
1.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9076.44475702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84346668
PAW double counting = 5592.61122684 -5577.62389287
entropy T*S EENTRO = -0.05641818
eigenvalues EBANDS = -1418.45645615
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.84504182 eV
energy without entropy = -201.78862364 energy(sigma->0) = -201.82623576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2288955E+01 (-0.5098268E+00)
number of electron 99.0000038 magnetization
augmentation part 5.4565922 magnetization
Broyden mixing:
rms(total) = 0.65654E+00 rms(broyden)= 0.65641E+00
rms(prec ) = 0.71512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
1.2250 1.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9164.21650714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90500870
PAW double counting = 7907.86512112 -7893.26524081
entropy T*S EENTRO = -0.05641848
eigenvalues EBANDS = -1333.06983921
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.55608693 eV
energy without entropy = -199.49966846 energy(sigma->0) = -199.53728078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6776651E+00 (-0.1318690E+00)
number of electron 99.0000037 magnetization
augmentation part 5.5108310 magnetization
Broyden mixing:
rms(total) = 0.14858E+00 rms(broyden)= 0.14851E+00
rms(prec ) = 0.19427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.2299 1.1434 1.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9212.37189879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63167026
PAW double counting = 9471.01214438 -9456.43540645
entropy T*S EENTRO = -0.05641863
eigenvalues EBANDS = -1286.94030149
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.87842183 eV
energy without entropy = -198.82200320 energy(sigma->0) = -198.85961562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1059755E+00 (-0.1802078E-01)
number of electron 99.0000037 magnetization
augmentation part 5.4765652 magnetization
Broyden mixing:
rms(total) = 0.69512E-01 rms(broyden)= 0.69465E-01
rms(prec ) = 0.10685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
2.2160 1.9413 1.0526 1.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9237.33749921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74374807
PAW double counting = 9753.99162954 -9739.52777920
entropy T*S EENTRO = -0.05641857
eigenvalues EBANDS = -1262.86791580
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.77244630 eV
energy without entropy = -198.71602773 energy(sigma->0) = -198.75364011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2873394E-01 (-0.1031477E-01)
number of electron 99.0000037 magnetization
augmentation part 5.4619263 magnetization
Broyden mixing:
rms(total) = 0.46297E-01 rms(broyden)= 0.46258E-01
rms(prec ) = 0.72301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
2.0119 2.0119 0.9920 0.9975 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9253.05405567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12421586
PAW double counting = 9745.55028488 -9731.05843763
entropy T*S EENTRO = -0.05641857
eigenvalues EBANDS = -1247.53109011
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74371236 eV
energy without entropy = -198.68729380 energy(sigma->0) = -198.72490617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3119674E-02 (-0.1636811E-02)
number of electron 99.0000037 magnetization
augmentation part 5.4680936 magnetization
Broyden mixing:
rms(total) = 0.24941E-01 rms(broyden)= 0.24935E-01
rms(prec ) = 0.53505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.2537 1.9447 1.3102 1.3102 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9255.57874354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09241784
PAW double counting = 9711.85736514 -9697.34740384
entropy T*S EENTRO = -0.05641856
eigenvalues EBANDS = -1244.98959861
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74059269 eV
energy without entropy = -198.68417413 energy(sigma->0) = -198.72178650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.2823062E-02 (-0.2834856E-02)
number of electron 99.0000037 magnetization
augmentation part 5.4763446 magnetization
Broyden mixing:
rms(total) = 0.25894E-01 rms(broyden)= 0.25880E-01
rms(prec ) = 0.39268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.6630 2.6368 1.3586 1.0053 1.0053 0.9856 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9268.12841921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27004931
PAW double counting = 9713.08406999 -9698.55118267
entropy T*S EENTRO = -0.05641857
eigenvalues EBANDS = -1232.63765735
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.73776963 eV
energy without entropy = -198.68135106 energy(sigma->0) = -198.71896344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1273935E-03 (-0.7692769E-03)
number of electron 99.0000037 magnetization
augmentation part 5.4685735 magnetization
Broyden mixing:
rms(total) = 0.12693E-01 rms(broyden)= 0.12683E-01
rms(prec ) = 0.21847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
3.5322 2.3877 1.3846 1.3846 1.1083 1.1083 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9275.32856127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37300140
PAW double counting = 9679.48288470 -9664.95521366
entropy T*S EENTRO = -0.05641859
eigenvalues EBANDS = -1225.53537848
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.73789702 eV
energy without entropy = -198.68147843 energy(sigma->0) = -198.71909082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.6678351E-02 (-0.6530039E-03)
number of electron 99.0000037 magnetization
augmentation part 5.4645191 magnetization
Broyden mixing:
rms(total) = 0.93214E-02 rms(broyden)= 0.93063E-02
rms(prec ) = 0.14290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
4.6625 2.5486 2.4267 1.0429 1.0429 1.3063 1.0234 1.0234 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9280.30637292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42298624
PAW double counting = 9681.02000141 -9666.48469029
entropy T*S EENTRO = -0.05641859
eigenvalues EBANDS = -1220.62187010
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.74457537 eV
energy without entropy = -198.68815678 energy(sigma->0) = -198.72576917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.7653824E-02 (-0.1404192E-03)
number of electron 99.0000037 magnetization
augmentation part 5.4641939 magnetization
Broyden mixing:
rms(total) = 0.60409E-02 rms(broyden)= 0.60391E-02
rms(prec ) = 0.85201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
5.3535 2.6293 2.3437 1.4389 1.0753 1.0753 1.0333 1.0333 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9282.88348469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41808544
PAW double counting = 9688.73644590 -9674.19776970
entropy T*S EENTRO = -0.05641858
eigenvalues EBANDS = -1218.05087644
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.75222920 eV
energy without entropy = -198.69581062 energy(sigma->0) = -198.73342300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3529270E-02 (-0.6140390E-04)
number of electron 99.0000037 magnetization
augmentation part 5.4658334 magnetization
Broyden mixing:
rms(total) = 0.22374E-02 rms(broyden)= 0.22332E-02
rms(prec ) = 0.46063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
6.0778 2.9950 2.2555 1.8680 1.0885 1.0885 1.2253 1.0794 1.0794 0.9170
0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.22538423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40086118
PAW double counting = 9689.00983742 -9674.46999562
entropy T*S EENTRO = -0.05641857
eigenvalues EBANDS = -1217.69644752
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.75575847 eV
energy without entropy = -198.69933990 energy(sigma->0) = -198.73695228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4369831E-02 (-0.5038605E-04)
number of electron 99.0000037 magnetization
augmentation part 5.4664742 magnetization
Broyden mixing:
rms(total) = 0.23982E-02 rms(broyden)= 0.23973E-02
rms(prec ) = 0.33947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
6.6782 3.1651 2.2880 2.1998 1.0826 1.0826 1.2712 0.9734 0.9734 0.9101
1.0092 1.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.46482641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38656990
PAW double counting = 9691.06338955 -9676.52486180
entropy T*S EENTRO = -0.05641854
eigenvalues EBANDS = -1217.44576987
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76012830 eV
energy without entropy = -198.70370976 energy(sigma->0) = -198.74132212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1078420E-02 (-0.7335366E-05)
number of electron 99.0000037 magnetization
augmentation part 5.4662754 magnetization
Broyden mixing:
rms(total) = 0.18197E-02 rms(broyden)= 0.18195E-02
rms(prec ) = 0.25154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
7.2518 3.7195 2.3956 2.3956 1.0974 1.0974 1.4468 1.1912 1.0988 1.0988
0.9340 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.63345117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38801191
PAW double counting = 9691.87813928 -9677.33978680
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -1217.27949028
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76120672 eV
energy without entropy = -198.70478819 energy(sigma->0) = -198.74240054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.1119407E-02 (-0.1556134E-04)
number of electron 99.0000037 magnetization
augmentation part 5.4656459 magnetization
Broyden mixing:
rms(total) = 0.72927E-03 rms(broyden)= 0.72787E-03
rms(prec ) = 0.11129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.4490 4.3189 2.5011 2.5011 1.8514 1.0969 1.0969 1.1030 1.1030 1.0583
1.0583 0.9198 0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.69437238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38829974
PAW double counting = 9690.84353197 -9676.30489348
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1217.22026232
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76232612 eV
energy without entropy = -198.70590760 energy(sigma->0) = -198.74351995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2705069E-03 (-0.1590730E-05)
number of electron 99.0000037 magnetization
augmentation part 5.4657046 magnetization
Broyden mixing:
rms(total) = 0.36002E-03 rms(broyden)= 0.35982E-03
rms(prec ) = 0.65278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0487
7.9535 4.9334 2.7225 2.4713 2.0460 1.1056 1.1056 1.1672 1.1672 1.2399
0.8980 0.9379 0.9379 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.72943699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38830251
PAW double counting = 9690.48438480 -9675.94546781
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1217.18574950
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76259663 eV
energy without entropy = -198.70617811 energy(sigma->0) = -198.74379046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1935028E-03 (-0.1673825E-05)
number of electron 99.0000037 magnetization
augmentation part 5.4656624 magnetization
Broyden mixing:
rms(total) = 0.47978E-03 rms(broyden)= 0.47955E-03
rms(prec ) = 0.62374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0328
7.9950 5.3828 2.9060 2.5059 1.9829 1.4439 1.1351 1.1351 1.0309 1.0309
0.9519 0.9519 1.0503 1.0503 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.74403790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38860907
PAW double counting = 9690.28062128 -9675.74180831
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1217.17154463
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76279013 eV
energy without entropy = -198.70637161 energy(sigma->0) = -198.74398396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7129246E-04 (-0.2812440E-06)
number of electron 99.0000037 magnetization
augmentation part 5.4656675 magnetization
Broyden mixing:
rms(total) = 0.34443E-03 rms(broyden)= 0.34440E-03
rms(prec ) = 0.44389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0830
8.2493 5.6531 2.9475 2.4592 2.4592 1.9325 1.1934 1.1934 1.0957 1.0957
1.2403 1.0246 1.0246 1.0730 0.9449 0.9449 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.75170700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38832542
PAW double counting = 9690.14284511 -9675.60405165
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1217.16364366
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76286142 eV
energy without entropy = -198.70644291 energy(sigma->0) = -198.74405525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.7443111E-04 (-0.8931907E-06)
number of electron 99.0000037 magnetization
augmentation part 5.4657454 magnetization
Broyden mixing:
rms(total) = 0.30941E-03 rms(broyden)= 0.30903E-03
rms(prec ) = 0.36073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0871
8.4620 5.9255 3.5124 2.6648 2.3541 1.9351 1.1344 1.1344 1.0914 1.0914
1.1811 1.1811 1.0806 1.0806 0.9278 0.9278 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.76334806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38796169
PAW double counting = 9690.54600196 -9676.00732991
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1217.15159189
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76293586 eV
energy without entropy = -198.70651734 energy(sigma->0) = -198.74412968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1320565E-04 (-0.1714416E-06)
number of electron 99.0000037 magnetization
augmentation part 5.4657525 magnetization
Broyden mixing:
rms(total) = 0.16787E-03 rms(broyden)= 0.16782E-03
rms(prec ) = 0.19874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0975
8.5408 6.3034 3.7529 2.6212 2.3361 2.0034 1.2842 1.2842 1.0942 1.0942
1.3331 1.3331 1.0797 1.0797 0.9313 0.9313 1.0152 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.76500544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38787772
PAW double counting = 9690.41663994 -9675.87797758
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1217.14985405
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76294906 eV
energy without entropy = -198.70653054 energy(sigma->0) = -198.74414289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.9905129E-05 (-0.2116162E-06)
number of electron 99.0000037 magnetization
augmentation part 5.4657525 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5298.42686318
-Hartree energ DENC = -9283.76862886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38795352
PAW double counting = 9690.36773807 -9675.82905386
entropy T*S EENTRO = -0.05641852
eigenvalues EBANDS = -1217.14633819
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.76295897 eV
energy without entropy = -198.70654045 energy(sigma->0) = -198.74415279
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -93.7373 2 -93.8411 3 -80.1656 4 -80.5458 5 -79.9396
6 -79.8642 7 -79.9062 8 -79.7283 9 -79.8679 10 -58.8743
11 -59.1173 12 -58.9651 13 -59.1014 14 -58.9625 15 -59.0562
16 -42.0259 17 -41.2444 18 -41.1457 19 -41.2762 20 -41.3104
21 -41.4248 22 -41.2167 23 -41.1532 24 -41.1520 25 -41.3548
26 -41.3938 27 -41.3342 28 -41.2285 29 -41.2939 30 -41.1493
31 -41.2136 32 -41.2623 33 -41.2722 34 -42.3126 35 -42.0193
36 -71.6074
E-fermi : -2.6598 XC(G=0): -1.9247 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6902 2.00000
2 -25.2051 2.00000
3 -24.7613 2.00000
4 -24.4082 2.00000
5 -24.3812 2.00000
6 -24.3416 2.00000
7 -24.0290 2.00000
8 -20.0501 2.00000
9 -16.7454 2.00000
10 -16.5893 2.00000
11 -16.2327 2.00000
12 -15.9883 2.00000
13 -15.9151 2.00000
14 -15.5761 2.00000
15 -13.5312 2.00000
16 -12.4676 2.00000
17 -11.7851 2.00000
18 -11.6611 2.00000
19 -11.4588 2.00000
20 -11.2250 2.00000
21 -11.1595 2.00000
22 -10.8664 2.00000
23 -10.3968 2.00000
24 -10.3560 2.00000
25 -10.3199 2.00000
26 -10.2419 2.00000
27 -10.1558 2.00000
28 -10.1182 2.00000
29 -10.0707 2.00000
30 -10.0272 2.00000
31 -9.9545 2.00000
32 -9.8867 2.00000
33 -9.7967 2.00000
34 -9.7606 2.00000
35 -8.6290 2.00000
36 -8.1892 2.00000
37 -8.1465 2.00000
38 -7.4545 2.00000
39 -7.2834 2.00000
40 -6.8910 2.00000
41 -6.7759 2.00000
42 -6.6811 2.00000
43 -6.6129 2.00000
44 -6.3908 2.00000
45 -6.2416 2.00000
46 -6.1777 2.00000
47 -5.9610 2.00000
48 -5.7401 2.00000
49 -4.9213 2.00000
50 -2.6603 1.00383
51 -0.3087 -0.00000
52 0.2401 -0.00000
53 0.3478 -0.00000
54 0.5006 -0.00000
55 0.5788 -0.00000
56 0.7081 -0.00000
57 0.8158 -0.00000
58 0.9792 -0.00000
59 1.1198 -0.00000
60 1.2799 -0.00000
61 1.3555 -0.00000
62 1.3824 -0.00000
63 1.4335 -0.00000
64 1.5254 -0.00000
65 1.5567 -0.00000
66 1.7152 -0.00000
67 1.7636 -0.00000
68 1.8029 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6901 2.00000
2 -25.2050 2.00000
3 -24.7612 2.00000
4 -24.4081 2.00000
5 -24.3810 2.00000
6 -24.3415 2.00000
7 -24.0290 2.00000
8 -20.0500 2.00000
9 -16.7454 2.00000
10 -16.5892 2.00000
11 -16.2327 2.00000
12 -15.9883 2.00000
13 -15.9151 2.00000
14 -15.5760 2.00000
15 -13.5311 2.00000
16 -12.4675 2.00000
17 -11.7849 2.00000
18 -11.6611 2.00000
19 -11.4587 2.00000
20 -11.2250 2.00000
21 -11.1592 2.00000
22 -10.8663 2.00000
23 -10.3968 2.00000
24 -10.3560 2.00000
25 -10.3197 2.00000
26 -10.2416 2.00000
27 -10.1557 2.00000
28 -10.1181 2.00000
29 -10.0704 2.00000
30 -10.0271 2.00000
31 -9.9546 2.00000
32 -9.8864 2.00000
33 -9.7969 2.00000
34 -9.7597 2.00000
35 -8.6290 2.00000
36 -8.1890 2.00000
37 -8.1458 2.00000
38 -7.4542 2.00000
39 -7.2835 2.00000
40 -6.8906 2.00000
41 -6.7761 2.00000
42 -6.6821 2.00000
43 -6.6125 2.00000
44 -6.3903 2.00000
45 -6.2410 2.00000
46 -6.1775 2.00000
47 -5.9609 2.00000
48 -5.7399 2.00000
49 -4.9209 2.00000
50 -2.6600 1.00129
51 -0.1525 -0.00000
52 0.0221 -0.00000
53 0.3777 -0.00000
54 0.4548 -0.00000
55 0.6465 -0.00000
56 0.6889 -0.00000
57 0.8375 -0.00000
58 0.9261 -0.00000
59 0.9651 -0.00000
60 1.0240 -0.00000
61 1.2983 -0.00000
62 1.4390 -0.00000
63 1.5432 -0.00000
64 1.6366 -0.00000
65 1.7009 -0.00000
66 1.7304 -0.00000
67 1.7888 -0.00000
68 1.8753 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.6900 2.00000
2 -25.2050 2.00000
3 -24.7612 2.00000
4 -24.4082 2.00000
5 -24.3810 2.00000
6 -24.3416 2.00000
7 -24.0289 2.00000
8 -20.0500 2.00000
9 -16.7454 2.00000
10 -16.5893 2.00000
11 -16.2327 2.00000
12 -15.9883 2.00000
13 -15.9151 2.00000
14 -15.5759 2.00000
15 -13.5312 2.00000
16 -12.4676 2.00000
17 -11.7848 2.00000
18 -11.6611 2.00000
19 -11.4587 2.00000
20 -11.2249 2.00000
21 -11.1593 2.00000
22 -10.8664 2.00000
23 -10.3968 2.00000
24 -10.3559 2.00000
25 -10.3195 2.00000
26 -10.2415 2.00000
27 -10.1557 2.00000
28 -10.1182 2.00000
29 -10.0706 2.00000
30 -10.0269 2.00000
31 -9.9543 2.00000
32 -9.8863 2.00000
33 -9.7966 2.00000
34 -9.7607 2.00000
35 -8.6288 2.00000
36 -8.1890 2.00000
37 -8.1461 2.00000
38 -7.4540 2.00000
39 -7.2833 2.00000
40 -6.8909 2.00000
41 -6.7760 2.00000
42 -6.6805 2.00000
43 -6.6130 2.00000
44 -6.3905 2.00000
45 -6.2415 2.00000
46 -6.1777 2.00000
47 -5.9607 2.00000
48 -5.7401 2.00000
49 -4.9213 2.00000
50 -2.6596 0.99783
51 -0.1484 -0.00000
52 0.0275 -0.00000
53 0.3839 -0.00000
54 0.4470 -0.00000
55 0.5703 -0.00000
56 0.6216 -0.00000
57 0.8730 -0.00000
58 0.9633 -0.00000
59 0.9777 -0.00000
60 1.1357 -0.00000
61 1.2289 -0.00000
62 1.5120 -0.00000
63 1.5732 -0.00000
64 1.6132 -0.00000
65 1.6701 -0.00000
66 1.8109 -0.00000
67 1.8586 -0.00000
68 1.9132 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.6900 2.00000
2 -25.2049 2.00000
3 -24.7611 2.00000
4 -24.4081 2.00000
5 -24.3810 2.00000
6 -24.3415 2.00000
7 -24.0288 2.00000
8 -20.0500 2.00000
9 -16.7454 2.00000
10 -16.5891 2.00000
11 -16.2325 2.00000
12 -15.9882 2.00000
13 -15.9150 2.00000
14 -15.5760 2.00000
15 -13.5311 2.00000
16 -12.4674 2.00000
17 -11.7848 2.00000
18 -11.6610 2.00000
19 -11.4586 2.00000
20 -11.2248 2.00000
21 -11.1591 2.00000
22 -10.8664 2.00000
23 -10.3968 2.00000
24 -10.3559 2.00000
25 -10.3196 2.00000
26 -10.2413 2.00000
27 -10.1556 2.00000
28 -10.1183 2.00000
29 -10.0705 2.00000
30 -10.0269 2.00000
31 -9.9544 2.00000
32 -9.8863 2.00000
33 -9.7966 2.00000
34 -9.7600 2.00000
35 -8.6289 2.00000
36 -8.1888 2.00000
37 -8.1456 2.00000
38 -7.4540 2.00000
39 -7.2833 2.00000
40 -6.8905 2.00000
41 -6.7760 2.00000
42 -6.6816 2.00000
43 -6.6124 2.00000
44 -6.3901 2.00000
45 -6.2408 2.00000
46 -6.1772 2.00000
47 -5.9607 2.00000
48 -5.7396 2.00000
49 -4.9210 2.00000
50 -2.6595 0.99705
51 0.0210 -0.00000
52 0.0913 -0.00000
53 0.2070 -0.00000
54 0.3709 -0.00000
55 0.4761 -0.00000
56 0.5939 -0.00000
57 0.7954 -0.00000
58 0.8467 -0.00000
59 1.0678 -0.00000
60 1.1314 -0.00000
61 1.1985 -0.00000
62 1.3763 -0.00000
63 1.5322 -0.00000
64 1.6315 -0.00000
65 1.7511 -0.00000
66 1.8849 -0.00000
67 1.9051 -0.00000
68 1.9541 -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
pseudopotential strength for first ion, spin component: 1
19.625 27.387 0.001 0.005 0.000 0.002 0.010 0.001
27.387 38.226 0.002 0.008 0.000 0.003 0.014 0.001
0.001 0.002 4.349 0.001 0.001 8.113 0.002 0.002
0.005 0.008 0.001 4.349 0.001 0.002 8.113 0.001
0.000 0.000 0.001 0.001 4.349 0.002 0.001 8.113
0.002 0.003 8.113 0.002 0.002 15.146 0.003 0.004
0.010 0.014 0.002 8.113 0.001 0.003 15.145 0.003
0.001 0.001 0.002 0.001 8.113 0.004 0.003 15.146
total augmentation occupancy for first ion, spin component: 1
13.169 -7.006 0.029 0.207 0.018 -0.007 -0.068 -0.007
-7.006 3.897 -0.011 -0.167 -0.015 0.002 0.046 0.004
0.029 -0.011 6.022 0.088 0.251 -1.990 -0.043 -0.127
0.207 -0.167 0.088 5.899 0.138 -0.044 -1.931 -0.064
0.018 -0.015 0.251 0.138 6.099 -0.127 -0.063 -2.000
-0.007 0.002 -1.990 -0.044 -0.127 0.681 0.017 0.052
-0.068 0.046 -0.043 -1.931 -0.063 0.017 0.655 0.025
-0.007 0.004 -0.127 -0.064 -2.000 0.052 0.025 0.682
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.07006 17.07006 17.07006
Ewald 1633.50928 2970.30007 694.61214 -204.78323 683.14551 -233.67160
Hartree 3030.22159 4276.92544 1976.63650 -133.55940 617.28845 -172.15514
E(xc) -412.72223 -412.15906 -412.15742 -0.32418 0.23600 -0.06221
Local -5784.25046 -8351.94442 -3766.57960 328.75908 -1297.31831 403.93818
n-local -200.81034 -203.87077 -200.23334 -1.09604 -1.34827 -3.30691
augment 39.06258 39.58329 38.81363 0.37862 0.04151 0.75665
Kinetic 1673.83994 1661.35745 1646.33638 8.77713 -0.24795 4.05031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0795781 -2.7379461 -5.5016499 -1.8480182 1.7969321 -0.4507136
in kB -3.0260220 -2.0308681 -4.0808420 -1.3707652 1.3328722 -0.3343162
external PRESSURE = -3.0459107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
12.000000000 12.000000000 15.000000000 0.083333333 0.083333333 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.321E+02 0.647E+02 0.465E+02 -.322E+02 -.647E+02 -.484E+02 0.301E+00 -.388E+00 0.165E+01 -.266E-03 -.413E-03 0.462E-03
-.431E+02 -.161E+01 -.739E+02 0.437E+02 0.234E+01 0.743E+02 -.431E+00 -.658E+00 -.217E+00 -.321E-03 -.648E-03 0.277E-03
-.158E+02 0.147E+03 -.999E+02 0.165E+02 -.161E+03 0.109E+03 -.668E+00 0.141E+02 -.932E+01 0.494E-04 -.169E-03 0.302E-03
0.182E+03 -.127E+03 0.634E+02 -.204E+03 0.116E+03 -.909E+02 0.211E+02 0.117E+02 0.273E+02 0.249E-03 0.194E-03 0.279E-03
-.152E+03 0.255E+02 -.313E+03 0.182E+03 -.175E+02 0.330E+03 -.298E+02 -.805E+01 -.160E+02 -.211E-03 -.198E-03 0.767E-03
-.304E+03 -.490E+02 -.157E+03 0.324E+03 0.457E+02 0.185E+03 -.201E+02 0.328E+01 -.284E+02 -.302E-04 0.377E-03 -.806E-03
-.114E+03 -.147E+03 0.192E+03 0.133E+03 0.171E+03 -.177E+03 -.192E+02 -.243E+02 -.150E+02 -.127E-03 -.327E-03 -.597E-03
0.697E+02 0.299E+03 0.100E+03 -.969E+02 -.321E+03 -.108E+03 0.267E+02 0.226E+02 0.757E+01 0.429E-03 -.710E-03 0.556E-04
0.255E+03 0.203E+03 0.875E+02 -.266E+03 -.236E+03 -.935E+02 0.103E+02 0.330E+02 0.600E+01 -.629E-03 -.155E-03 -.749E-04
0.316E+02 -.208E+03 -.872E+02 -.335E+02 0.216E+03 0.917E+02 0.279E+01 -.847E+01 -.512E+01 0.988E-04 0.112E-02 0.459E-03
0.118E+03 0.988E+02 -.220E+03 -.123E+03 -.102E+03 0.224E+03 0.504E+01 0.321E+01 -.378E+01 0.455E-03 0.198E-03 -.197E-03
-.186E+03 -.119E+03 0.130E+03 0.188E+03 0.121E+03 -.136E+03 -.252E+01 -.270E+01 0.603E+01 0.460E-03 0.486E-03 -.994E-03
0.271E+01 -.221E+02 0.285E+03 -.374E+01 0.216E+02 -.292E+03 0.101E+01 0.438E+00 0.660E+01 -.907E-04 -.173E-03 -.872E-03
-.197E+03 0.158E+03 0.303E+02 0.204E+03 -.160E+03 -.297E+02 -.643E+01 0.239E+01 -.623E+00 -.569E-04 -.264E-03 -.919E-05
0.228E+03 -.869E+02 0.314E+02 -.233E+03 0.921E+02 -.306E+02 0.458E+01 -.505E+01 -.830E+00 -.949E-04 -.361E-03 -.806E-04
0.310E+02 0.331E+02 -.142E+02 -.313E+02 -.404E+02 0.128E+02 -.931E-01 0.658E+01 0.165E+01 -.350E-05 0.348E-04 0.108E-04
-.344E+02 -.357E+02 -.730E+02 0.373E+02 0.361E+02 0.777E+02 -.296E+01 -.435E+00 -.488E+01 0.116E-04 0.106E-03 0.367E-04
0.497E-01 -.713E+02 0.363E+02 -.131E+00 0.757E+02 -.396E+02 0.782E-01 -.472E+01 0.325E+01 0.159E-04 0.132E-03 0.119E-04
-.268E+01 0.731E+02 -.501E+02 0.396E+01 -.784E+02 0.513E+02 -.129E+01 0.534E+01 -.121E+01 0.185E-04 0.443E-04 -.355E-04
0.234E+02 -.189E+02 -.864E+02 -.243E+02 0.216E+02 0.911E+02 0.914E+00 -.279E+01 -.478E+01 0.390E-04 0.302E-05 -.600E-04
0.765E+02 0.165E+02 -.142E+02 -.812E+02 -.165E+02 0.112E+02 0.473E+01 -.221E-01 0.299E+01 0.586E-04 0.121E-05 0.254E-04
-.864E+02 -.486E+01 0.163E+02 0.918E+02 0.390E+01 -.165E+02 -.553E+01 0.957E+00 0.289E+00 -.554E-05 0.403E-04 -.852E-04
-.188E+02 -.440E+01 0.705E+02 0.164E+02 0.214E+01 -.750E+02 0.245E+01 0.229E+01 0.454E+01 0.122E-03 0.939E-04 0.136E-04
-.236E+02 -.814E+02 0.203E+02 0.228E+02 0.868E+02 -.204E+02 0.799E+00 -.548E+01 0.201E+00 0.366E-04 -.255E-04 -.657E-04
-.538E+02 -.215E+02 0.718E+02 0.583E+02 0.231E+02 -.745E+02 -.457E+01 -.158E+01 0.285E+01 -.112E-04 -.404E-04 -.369E-04
0.133E+02 0.573E+02 0.687E+02 -.145E+02 -.626E+02 -.703E+02 0.119E+01 0.532E+01 0.145E+01 0.120E-04 0.347E-04 -.354E-04
0.486E+02 -.433E+02 0.631E+02 -.529E+02 0.465E+02 -.647E+02 0.424E+01 -.325E+01 0.159E+01 0.274E-04 -.541E-04 -.420E-04
-.406E+02 0.541E+02 0.622E+02 0.422E+02 -.571E+02 -.669E+02 -.141E+01 0.289E+01 0.466E+01 -.150E-04 -.147E-04 0.391E-04
-.765E+02 -.127E+02 0.524E+01 0.800E+02 0.170E+02 -.476E+01 -.336E+01 -.440E+01 -.486E+00 -.505E-05 -.797E-04 -.270E-04
-.332E+02 0.600E+02 -.461E+02 0.339E+02 -.633E+02 0.505E+02 -.646E+00 0.328E+01 -.453E+01 -.475E-04 -.268E-04 -.452E-04
0.421E+02 -.377E+02 -.446E+02 -.413E+02 0.404E+02 0.493E+02 -.764E+00 -.282E+01 -.473E+01 -.607E-04 -.382E-04 -.261E-04
0.362E+02 -.538E+02 0.602E+02 -.358E+02 0.573E+02 -.642E+02 -.406E+00 -.362E+01 0.413E+01 -.713E-04 -.400E-04 0.332E-05
0.848E+02 0.164E+02 0.663E+01 -.899E+02 -.185E+02 -.663E+01 0.525E+01 0.201E+01 -.128E-01 -.285E-04 -.130E-04 -.329E-04
0.561E+02 -.466E+02 0.363E+02 -.610E+02 0.506E+02 -.418E+02 0.426E+01 -.343E+01 0.510E+01 0.266E-04 0.309E-04 -.901E-05
0.313E+02 -.251E+02 -.828E+02 -.335E+02 0.263E+02 0.887E+02 0.204E+01 -.139E+01 -.634E+01 -.134E-04 0.227E-04 0.202E-04
0.444E+02 -.120E+03 -.106E+03 -.200E+02 0.126E+03 0.105E+03 -.244E+02 -.489E+01 0.237E+01 0.887E-04 0.221E-03 0.289E-04
-----------------------------------------------------------------------------------------------
0.268E+02 -.308E+02 0.160E+02 0.483E-12 0.142E-12 0.114E-12 -.268E+02 0.308E+02 -.160E+02 0.108E-03 -.610E-03 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.45008 4.50456 5.06502 0.111735 -0.431309 -0.200995
5.43283 6.29381 7.44478 0.202210 0.071622 0.133676
4.96495 5.07687 6.49761 -0.045328 -0.303314 -0.072074
4.36595 7.51146 7.07903 -0.222800 0.036269 -0.230633
5.39718 5.89078 9.01351 0.049591 -0.077676 0.288203
6.94799 6.82047 7.20169 0.352546 -0.008777 -0.124893
5.08088 5.52668 3.94324 0.135885 0.229464 -0.019168
4.97804 2.96531 4.84494 -0.505953 0.265944 0.025910
2.82808 4.38414 4.96554 -0.324797 0.108080 0.065915
4.42360 8.70580 7.72520 0.838237 -0.344848 -0.624430
4.30811 5.27298 9.70220 -0.011145 0.031906 -0.006981
7.44356 7.37512 5.97630 -0.005164 0.010527 -0.109667
4.83849 5.39186 2.54312 -0.016038 -0.000895 -0.112044
6.34374 2.59053 4.95909 0.086159 0.073213 0.036079
1.91401 5.47911 5.11095 -0.021252 0.105307 0.023715
3.21353 9.51209 8.57748 -0.305334 -0.739818 0.287082
5.00507 8.75665 8.65541 0.009254 -0.039677 -0.121894
4.40815 9.59272 7.07698 -0.003594 -0.290689 0.036880
4.56269 4.22616 9.93899 -0.007384 0.077374 -0.022606
4.12886 5.82375 10.64175 0.020981 -0.068885 -0.098758
3.38426 5.28617 9.10035 -0.031702 -0.027684 0.053467
8.52818 7.18450 5.92367 -0.100820 -0.007702 0.064570
6.95793 6.91851 5.09526 0.042789 0.029771 0.060487
7.27945 8.46860 5.94298 -0.029542 -0.124452 0.091814
5.73936 5.70370 1.98944 -0.039940 -0.000158 0.089400
4.60488 4.35075 2.27179 -0.011117 -0.050047 -0.055632
3.99667 6.03495 2.23434 0.028284 -0.018464 0.021507
6.62024 2.03181 4.05420 0.119296 -0.061317 0.004517
7.00084 3.47332 5.05426 0.086919 -0.112051 -0.001492
6.47252 1.94832 5.84515 0.058266 0.003935 -0.040634
2.07534 6.03085 6.05708 0.031999 -0.110470 -0.110466
2.00519 6.19985 4.27556 0.040216 -0.116674 0.068970
0.88588 5.07927 5.11151 0.167235 -0.053814 -0.013856
2.60714 10.95345 8.14915 -0.610605 0.506431 -0.384023
2.85900 10.69838 9.77772 -0.077623 -0.259214 -0.461714
3.20034 10.50228 8.82233 -0.011465 1.698093 1.459767
-----------------------------------------------------------------------------------
total drift: 0.024818 0.002363 -0.006821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.7629589668 eV
energy without entropy= -198.7065404471 energy(sigma->0) = -198.74415279
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.633 0.985 0.499 2.117
2 0.636 0.999 0.512 2.146
3 1.231 3.004 0.005 4.240
4 1.246 2.940 0.016 4.202
5 1.235 2.950 0.012 4.198
6 1.237 2.945 0.012 4.193
7 1.239 2.940 0.012 4.191
8 1.237 2.943 0.013 4.193
9 1.237 2.941 0.012 4.190
10 0.688 1.389 0.041 2.119
11 0.666 1.445 0.040 2.151
12 0.665 1.444 0.039 2.149
13 0.666 1.449 0.040 2.155
14 0.667 1.451 0.041 2.159
15 0.665 1.441 0.039 2.145
16 0.160 0.005 0.000 0.165
17 0.163 0.002 0.000 0.166
18 0.163 0.002 0.000 0.166
19 0.166 0.002 0.000 0.168
20 0.166 0.002 0.000 0.168
21 0.166 0.002 0.000 0.169
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.165 0.002 0.000 0.168
25 0.166 0.002 0.000 0.169
26 0.167 0.002 0.000 0.169
27 0.166 0.002 0.000 0.169
28 0.167 0.002 0.000 0.170
29 0.166 0.002 0.000 0.168
30 0.166 0.002 0.000 0.169
31 0.165 0.002 0.000 0.167
32 0.166 0.002 0.000 0.168
33 0.166 0.002 0.000 0.168
34 0.168 0.004 0.000 0.172
35 0.160 0.004 0.000 0.163
36 0.988 2.217 0.020 3.224
--------------------------------------------------
tot 18.24 33.53 1.36 53.13
total amount of memory used by VASP MPI-rank0 155972. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4017. kBytes
fftplans : 20721. kBytes
grid : 58118. kBytes
one-center: 110. kBytes
wavefun : 43006. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 140.499
User time (sec): 129.906
System time (sec): 10.592
Elapsed time (sec): 143.573
Maximum memory used (kb): 806892.
Average memory used (kb): N/A
Minor page faults: 153941
Major page faults: 4
Voluntary context switches: 6432