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 20:32:56
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 0.368 0.345 0.359- 8 1.66 9 1.66 7 1.67 3 1.68
2 0.453 0.507 0.514- 6 1.64 5 1.65 4 1.65 3 1.65
3 0.419 0.395 0.455- 2 1.65 1 1.68
4 0.356 0.598 0.487- 10 1.43 2 1.65
5 0.456 0.486 0.623- 11 1.43 2 1.65
6 0.579 0.555 0.497- 12 1.43 2 1.64
7 0.425 0.441 0.293- 13 1.42 1 1.67
8 0.416 0.222 0.327- 14 1.43 1 1.66
9 0.235 0.335 0.329- 15 1.43 1 1.66
10 0.355 0.711 0.519- 16 1.10 18 1.10 17 1.10 4 1.43
11 0.367 0.433 0.669- 20 1.10 19 1.10 21 1.10 5 1.43
12 0.612 0.598 0.412- 22 1.10 23 1.10 24 1.10 6 1.43
13 0.420 0.442 0.198- 27 1.10 25 1.10 26 1.10 7 1.42
14 0.530 0.210 0.303- 30 1.10 29 1.10 28 1.10 8 1.43
15 0.167 0.432 0.320- 31 1.10 33 1.10 32 1.10 9 1.43
16 0.270 0.731 0.541- 10 1.10
17 0.412 0.724 0.576- 10 1.10
18 0.378 0.768 0.464- 10 1.10
19 0.368 0.342 0.656- 11 1.10
20 0.378 0.445 0.741- 11 1.10
21 0.285 0.467 0.650- 11 1.10
22 0.693 0.561 0.393- 12 1.10
23 0.551 0.577 0.360- 12 1.10
24 0.622 0.689 0.415- 12 1.10
25 0.505 0.452 0.171- 13 1.10
26 0.384 0.365 0.170- 13 1.10
27 0.369 0.513 0.176- 13 1.10
28 0.537 0.185 0.233- 14 1.10
29 0.576 0.288 0.313- 14 1.10
30 0.568 0.145 0.345- 14 1.10
31 0.187 0.492 0.372- 15 1.10
32 0.179 0.472 0.254- 15 1.10
33 0.079 0.407 0.326- 15 1.10
34 0.258 0.128 0.453- 36 1.07
35 0.282 0.176 0.545- 36 1.06
36 0.287 0.205 0.479- 35 1.06 34 1.07
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)
0.368105190 0.345067480 0.359278980
0.452653840 0.506917580 0.514244670
0.418510050 0.395497400 0.455390780
0.356084010 0.598484790 0.487221990
0.455790440 0.486064120 0.622665600
0.578981420 0.554881950 0.496817090
0.424914700 0.440997560 0.292919080
0.415669790 0.221819820 0.327161400
0.234890930 0.334813230 0.329473470
0.355074360 0.710677440 0.518996210
0.367039190 0.432615930 0.669305210
0.611915650 0.597807160 0.411710720
0.419879790 0.441666880 0.198361810
0.530090650 0.210035700 0.303182290
0.166596500 0.431867210 0.320057020
0.269827230 0.730965290 0.540885050
0.412488630 0.723762160 0.575556330
0.378401690 0.767880240 0.464461170
0.367983070 0.342495070 0.655547860
0.378137410 0.445284860 0.741441430
0.285195220 0.467025380 0.650119600
0.692753460 0.561097180 0.393361530
0.550698580 0.576766410 0.359737780
0.621738890 0.689130050 0.414964490
0.504750850 0.452269270 0.171398150
0.384268250 0.364515780 0.170162270
0.368849640 0.512576120 0.175628260
0.536761380 0.185162440 0.232595300
0.576025140 0.288440860 0.312741460
0.568496860 0.144998170 0.344530360
0.186658100 0.492494920 0.372464680
0.179022650 0.471569320 0.254368590
0.078521470 0.407410930 0.325552570
0.257712940 0.127566730 0.452558120
0.282032130 0.176030540 0.545231150
0.287273640 0.204689080 0.478774870
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)
0.36810519 0.34506748 0.35927898
0.45265384 0.50691758 0.51424467
0.41851005 0.39549740 0.45539078
0.35608401 0.59848479 0.48722199
0.45579044 0.48606412 0.62266560
0.57898142 0.55488195 0.49681709
0.42491470 0.44099756 0.29291908
0.41566979 0.22181982 0.32716140
0.23489093 0.33481323 0.32947347
0.35507436 0.71067744 0.51899621
0.36703919 0.43261593 0.66930521
0.61191565 0.59780716 0.41171072
0.41987979 0.44166688 0.19836181
0.53009065 0.21003570 0.30318229
0.16659650 0.43186721 0.32005702
0.26982723 0.73096529 0.54088505
0.41248863 0.72376216 0.57555633
0.37840169 0.76788024 0.46446117
0.36798307 0.34249507 0.65554786
0.37813741 0.44528486 0.74144143
0.28519522 0.46702538 0.65011960
0.69275346 0.56109718 0.39336153
0.55069858 0.57676641 0.35973778
0.62173889 0.68913005 0.41496449
0.50475085 0.45226927 0.17139815
0.38426825 0.36451578 0.17016227
0.36884964 0.51257612 0.17562826
0.53676138 0.18516244 0.23259530
0.57602514 0.28844086 0.31274146
0.56849686 0.14499817 0.34453036
0.18665810 0.49249492 0.37246468
0.17902265 0.47156932 0.25436859
0.07852147 0.40741093 0.32555257
0.25771294 0.12756673 0.45255812
0.28203213 0.17603054 0.54523115
0.28727364 0.20468908 0.47877487
position of ions in cartesian coordinates (Angst):
4.41726228 4.14080976 5.38918470
5.43184608 6.08301096 7.71367005
5.02212060 4.74596880 6.83086170
4.27300812 7.18181748 7.30832985
5.46948528 5.83276944 9.33998400
6.94777704 6.65858340 7.45225635
5.09897640 5.29197072 4.39378620
4.98803748 2.66183784 4.90742100
2.81869116 4.01775876 4.94210205
4.26089232 8.52812928 7.78494315
4.40447028 5.19139116 10.03957815
7.34298780 7.17368592 6.17566080
5.03855748 5.30000256 2.97542715
6.36108780 2.52042840 4.54773435
1.99915800 5.18240652 4.80085530
3.23792676 8.77158348 8.11327575
4.94986356 8.68514592 8.63334495
4.54082028 9.21456288 6.96691755
4.41579684 4.10994084 9.83321790
4.53764892 5.34341832 11.12162145
3.42234264 5.60430456 9.75179400
8.31304152 6.73316616 5.90042295
6.60838296 6.92119692 5.39606670
7.46086668 8.26956060 6.22446735
6.05701020 5.42723124 2.57097225
4.61121900 4.37418936 2.55243405
4.42619568 6.15091344 2.63442390
6.44113656 2.22194928 3.48892950
6.91230168 3.46129032 4.69112190
6.82196232 1.73997804 5.16795540
2.23989720 5.90993904 5.58697020
2.14827180 5.65883184 3.81552885
0.94225764 4.88893116 4.88328855
3.09255528 1.53080076 6.78837180
3.38438556 2.11236648 8.17846725
3.44728368 2.45626896 7.18162305
--------------------------------------------------------------------------------------------------------
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 155969. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4014. 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 2424
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 : 672
total energy-change (2. order) : 0.7902025E+03 (-0.2861641E+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 = 5639.01113891
-Hartree energ DENC = -9221.04024983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.70923745
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.03974375
eigenvalues EBANDS = -612.18323217
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.20245817 eV
energy without entropy = 790.16271442 energy(sigma->0) = 790.18921025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7530230E+03 (-0.7127242E+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 = 5639.01113891
-Hartree energ DENC = -9221.04024983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.70923745
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.00433861
eigenvalues EBANDS = -1365.17084574
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.17943946 eV
energy without entropy = 37.17510085 energy(sigma->0) = 37.17799326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2412383E+03 (-0.2399019E+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 = 5639.01113891
-Hartree energ DENC = -9221.04024983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.70923745
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.04972552
eigenvalues EBANDS = -1606.35508553
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.05886447 eV
energy without entropy = -204.00913894 energy(sigma->0) = -204.04228929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1395444E+02 (-0.1388628E+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 = 5639.01113891
-Hartree energ DENC = -9221.04024983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.70923745
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641853
eigenvalues EBANDS = -1620.30282823
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.01330018 eV
energy without entropy = -217.95688165 energy(sigma->0) = -217.99449400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3511638E+00 (-0.3508854E+00)
number of electron 98.9999960 magnetization
augmentation part 6.3516859 magnetization
Broyden mixing:
rms(total) = 0.28040E+01 rms(broyden)= 0.28004E+01
rms(prec ) = 0.31553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9221.04024983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.70923745
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641864
eigenvalues EBANDS = -1620.65399193
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.36446398 eV
energy without entropy = -218.30804535 energy(sigma->0) = -218.34565777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1704776E+02 (-0.4581111E+01)
number of electron 98.9999962 magnetization
augmentation part 5.4956190 magnetization
Broyden mixing:
rms(total) = 0.13806E+01 rms(broyden)= 0.13802E+01
rms(prec ) = 0.14968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
1.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9430.42733628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.59124993
PAW double counting = 5436.35588759 -5421.18950042
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -1403.45664683
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.31670011 eV
energy without entropy = -201.26028140 energy(sigma->0) = -201.29789388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.2416111E+01 (-0.4786904E+00)
number of electron 98.9999962 magnetization
augmentation part 5.3734227 magnetization
Broyden mixing:
rms(total) = 0.62078E+00 rms(broyden)= 0.62066E+00
rms(prec ) = 0.68388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
1.1983 1.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9520.11482117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63381046
PAW double counting = 7568.95785506 -7554.08212579
entropy T*S EENTRO = -0.05641869
eigenvalues EBANDS = -1316.10495375
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.90058928 eV
energy without entropy = -198.84417059 energy(sigma->0) = -198.88178305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6928170E+00 (-0.1164429E+00)
number of electron 98.9999962 magnetization
augmentation part 5.4195016 magnetization
Broyden mixing:
rms(total) = 0.16017E+00 rms(broyden)= 0.16009E+00
rms(prec ) = 0.20932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.2202 1.1902 1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9569.54389558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30550653
PAW double counting = 8888.44608346 -8873.54097993
entropy T*S EENTRO = -0.05641384
eigenvalues EBANDS = -1268.68413748
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.20777224 eV
energy without entropy = -198.15135839 energy(sigma->0) = -198.18896762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1320054E+00 (-0.1657908E-01)
number of electron 98.9999962 magnetization
augmentation part 5.3840146 magnetization
Broyden mixing:
rms(total) = 0.67485E-01 rms(broyden)= 0.67440E-01
rms(prec ) = 0.10937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
2.2898 1.8753 1.0356 1.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9597.15591669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46011027
PAW double counting = 9127.38378410 -9112.56675251
entropy T*S EENTRO = -0.05639849
eigenvalues EBANDS = -1242.00665811
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.07576682 eV
energy without entropy = -198.01936833 energy(sigma->0) = -198.05696733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3701491E-01 (-0.7426423E-02)
number of electron 98.9999962 magnetization
augmentation part 5.3784826 magnetization
Broyden mixing:
rms(total) = 0.41449E-01 rms(broyden)= 0.41419E-01
rms(prec ) = 0.72522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
1.9799 1.9799 1.0747 1.0950 1.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9612.77612764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79984860
PAW double counting = 9118.92931727 -9104.06735529
entropy T*S EENTRO = -0.05639572
eigenvalues EBANDS = -1226.73410373
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.03875192 eV
energy without entropy = -197.98235619 energy(sigma->0) = -198.01995334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3745323E-02 (-0.2459563E-02)
number of electron 98.9999962 magnetization
augmentation part 5.3833299 magnetization
Broyden mixing:
rms(total) = 0.24768E-01 rms(broyden)= 0.24747E-01
rms(prec ) = 0.52571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
2.4487 2.4487 1.4080 0.9309 0.9309 1.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9619.73913398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80701934
PAW double counting = 9066.11856218 -9051.24014643
entropy T*S EENTRO = -0.05637095
eigenvalues EBANDS = -1219.79100136
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.03500659 eV
energy without entropy = -197.97863564 energy(sigma->0) = -198.01621628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.5410313E-02 (-0.1988004E-02)
number of electron 98.9999962 magnetization
augmentation part 5.3873188 magnetization
Broyden mixing:
rms(total) = 0.26956E-01 rms(broyden)= 0.26938E-01
rms(prec ) = 0.37984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
2.8833 2.4409 1.4771 1.0050 0.9126 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9634.26374160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01056876
PAW double counting = 9050.85467898 -9035.95435671
entropy T*S EENTRO = -0.05638569
eigenvalues EBANDS = -1205.48642463
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.02959628 eV
energy without entropy = -197.97321059 energy(sigma->0) = -198.01080105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1014344E-02 (-0.6471347E-03)
number of electron 98.9999962 magnetization
augmentation part 5.3796389 magnetization
Broyden mixing:
rms(total) = 0.14953E-01 rms(broyden)= 0.14937E-01
rms(prec ) = 0.24145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
3.3026 2.3998 1.3297 1.3297 1.0923 1.0923 0.8454 0.7221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9638.47437095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09014242
PAW double counting = 9052.33047933 -9037.43657809
entropy T*S EENTRO = -0.05634864
eigenvalues EBANDS = -1201.34999929
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.03061062 eV
energy without entropy = -197.97426198 energy(sigma->0) = -198.01182774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.7276941E-02 (-0.4852567E-03)
number of electron 98.9999962 magnetization
augmentation part 5.3757053 magnetization
Broyden mixing:
rms(total) = 0.82659E-02 rms(broyden)= 0.82515E-02
rms(prec ) = 0.14926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
4.6961 2.5559 2.1802 1.3019 1.0188 1.0188 1.0300 0.9237 0.6672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9642.50425351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11795305
PAW double counting = 9057.87268331 -9042.96987005
entropy T*S EENTRO = -0.05635499
eigenvalues EBANDS = -1197.36410998
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.03788756 eV
energy without entropy = -197.98153257 energy(sigma->0) = -198.01910257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.6231055E-02 (-0.1574484E-03)
number of electron 98.9999962 magnetization
augmentation part 5.3763142 magnetization
Broyden mixing:
rms(total) = 0.45311E-02 rms(broyden)= 0.45291E-02
rms(prec ) = 0.83119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
5.4142 2.6104 2.3672 1.4875 1.0333 1.0333 1.0335 1.0335 0.8919 0.6628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9645.93596452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11944418
PAW double counting = 9061.37807745 -9046.46829734
entropy T*S EENTRO = -0.05634350
eigenvalues EBANDS = -1193.94709949
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.04411862 eV
energy without entropy = -197.98777512 energy(sigma->0) = -198.02533745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5798679E-02 (-0.5108513E-04)
number of electron 98.9999962 magnetization
augmentation part 5.3764524 magnetization
Broyden mixing:
rms(total) = 0.28532E-02 rms(broyden)= 0.28522E-02
rms(prec ) = 0.53711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
6.1436 2.9114 2.2534 1.9791 1.0509 1.0509 1.2773 1.0587 1.0587 0.8362
0.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9646.90602483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11288050
PAW double counting = 9065.83253494 -9050.92551505
entropy T*S EENTRO = -0.05633874
eigenvalues EBANDS = -1192.97351872
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.04991730 eV
energy without entropy = -197.99357856 energy(sigma->0) = -198.03113772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.4772547E-02 (-0.5176682E-04)
number of electron 98.9999962 magnetization
augmentation part 5.3773683 magnetization
Broyden mixing:
rms(total) = 0.18354E-02 rms(broyden)= 0.18335E-02
rms(prec ) = 0.31684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
6.7169 3.1925 2.4553 1.9768 1.0474 1.0474 1.1957 1.1957 1.0688 1.0688
0.8166 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.19427390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09736802
PAW double counting = 9064.16054507 -9049.25572160
entropy T*S EENTRO = -0.05634246
eigenvalues EBANDS = -1192.67232957
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05468985 eV
energy without entropy = -197.99834739 energy(sigma->0) = -198.03590903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1517765E-02 (-0.1080432E-04)
number of electron 98.9999962 magnetization
augmentation part 5.3771441 magnetization
Broyden mixing:
rms(total) = 0.12878E-02 rms(broyden)= 0.12873E-02
rms(prec ) = 0.21278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.0575 3.6675 2.3929 2.3929 1.0708 1.0708 1.1517 1.1517 1.3136 1.1801
0.8823 0.8823 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.35970048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09847794
PAW double counting = 9066.10782063 -9051.20321172
entropy T*S EENTRO = -0.05634218
eigenvalues EBANDS = -1192.50931640
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05620761 eV
energy without entropy = -197.99986543 energy(sigma->0) = -198.03742688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1018671E-02 (-0.7123858E-05)
number of electron 98.9999962 magnetization
augmentation part 5.3771221 magnetization
Broyden mixing:
rms(total) = 0.79934E-03 rms(broyden)= 0.79919E-03
rms(prec ) = 0.12744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0433
7.5745 4.9112 2.6556 2.3927 1.9756 1.1738 1.1738 1.0300 1.0300 1.0577
1.0577 1.0513 0.8484 0.6733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.36458768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09478251
PAW double counting = 9064.26440700 -9049.35886982
entropy T*S EENTRO = -0.05634201
eigenvalues EBANDS = -1192.50268088
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05722628 eV
energy without entropy = -198.00088427 energy(sigma->0) = -198.03844561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4867261E-03 (-0.2888158E-05)
number of electron 98.9999962 magnetization
augmentation part 5.3769498 magnetization
Broyden mixing:
rms(total) = 0.35177E-03 rms(broyden)= 0.35152E-03
rms(prec ) = 0.64755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0838
7.8193 5.4622 2.8126 2.5868 2.1108 1.4443 1.2106 1.2106 1.0357 1.0357
1.0589 1.0589 0.6732 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.47150305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09743251
PAW double counting = 9064.82408475 -9049.91803440
entropy T*S EENTRO = -0.05634146
eigenvalues EBANDS = -1192.39941595
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05771301 eV
energy without entropy = -198.00137155 energy(sigma->0) = -198.03893252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2454343E-03 (-0.1777226E-05)
number of electron 98.9999962 magnetization
augmentation part 5.3768101 magnetization
Broyden mixing:
rms(total) = 0.46588E-03 rms(broyden)= 0.46565E-03
rms(prec ) = 0.58368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0907
8.0865 5.8256 3.0265 2.5763 1.9472 1.9472 1.1642 1.1642 1.0387 1.0387
1.1243 1.0655 1.0655 0.6733 0.8627 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.50734645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09773156
PAW double counting = 9064.43894518 -9049.53269917
entropy T*S EENTRO = -0.05634112
eigenvalues EBANDS = -1192.36431305
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05795844 eV
energy without entropy = -198.00161732 energy(sigma->0) = -198.03917807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.6612800E-04 (-0.2908173E-06)
number of electron 98.9999962 magnetization
augmentation part 5.3768516 magnetization
Broyden mixing:
rms(total) = 0.28997E-03 rms(broyden)= 0.28993E-03
rms(prec ) = 0.36508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1262
8.4411 5.9955 3.4148 2.6549 2.2933 2.0338 1.2076 1.2076 1.0594 1.0594
1.2099 0.6733 1.0564 1.0564 0.8500 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.52406831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09728898
PAW double counting = 9064.20120636 -9049.29512665
entropy T*S EENTRO = -0.05634104
eigenvalues EBANDS = -1192.34704852
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05802457 eV
energy without entropy = -198.00168353 energy(sigma->0) = -198.03924422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4540052E-04 (-0.4056214E-06)
number of electron 98.9999962 magnetization
augmentation part 5.3769335 magnetization
Broyden mixing:
rms(total) = 0.12606E-03 rms(broyden)= 0.12577E-03
rms(prec ) = 0.16497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1163
8.7718 5.9931 3.8073 2.6207 2.3743 1.9142 1.3404 1.3404 1.1430 1.1430
1.0359 1.0359 0.6733 1.0613 1.0613 1.0213 0.9117 0.8441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.53794600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09709091
PAW double counting = 9064.25160721 -9049.34568599
entropy T*S EENTRO = -0.05634110
eigenvalues EBANDS = -1192.33285960
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05806997 eV
energy without entropy = -198.00172887 energy(sigma->0) = -198.03928960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1022388E-04 (-0.9080163E-07)
number of electron 98.9999962 magnetization
augmentation part 5.3769209 magnetization
Broyden mixing:
rms(total) = 0.84394E-04 rms(broyden)= 0.84363E-04
rms(prec ) = 0.11453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1320
8.9140 6.2563 4.0831 2.6743 2.4844 2.0743 1.5353 1.2618 1.2618 1.1561
1.1561 1.0320 1.0320 0.6733 1.0821 1.0821 0.8419 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.53713353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09718619
PAW double counting = 9064.32234909 -9049.41644814
entropy T*S EENTRO = -0.05634099
eigenvalues EBANDS = -1192.33375741
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05808019 eV
energy without entropy = -198.00173920 energy(sigma->0) = -198.03929986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1100856E-04 (-0.6832118E-07)
number of electron 98.9999962 magnetization
augmentation part 5.3769360 magnetization
Broyden mixing:
rms(total) = 0.78163E-04 rms(broyden)= 0.78123E-04
rms(prec ) = 0.95680E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1437
9.0905 6.3870 4.4729 2.8370 2.4623 1.9285 1.9285 1.1885 1.1885 1.0464
1.0464 1.2585 1.2585 0.6733 1.1293 1.1293 1.0526 1.0526 0.8461 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.53991081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09713526
PAW double counting = 9064.36040301 -9049.45452655
entropy T*S EENTRO = -0.05634107
eigenvalues EBANDS = -1192.33091563
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05809120 eV
energy without entropy = -198.00175013 energy(sigma->0) = -198.03931085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.5473758E-05 (-0.3436581E-07)
number of electron 98.9999962 magnetization
augmentation part 5.3769360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5639.01113891
-Hartree energ DENC = -9647.54015911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09718643
PAW double counting = 9064.39204653 -9049.48614373
entropy T*S EENTRO = -0.05634107
eigenvalues EBANDS = -1192.33075033
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.05809668 eV
energy without entropy = -198.00175560 energy(sigma->0) = -198.03931632
--------------------------------------------------------------------------------------------------------
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 -93.8306 2 -93.5062 3 -79.5849 4 -79.6099 5 -79.6110
6 -79.5447 7 -79.5384 8 -79.8857 9 -79.7863 10 -58.8932
11 -58.8432 12 -58.7054 13 -58.9003 14 -58.9800 15 -58.8864
16 -41.1620 17 -41.1864 18 -41.1312 19 -41.0809 20 -41.1388
21 -41.1217 22 -41.0171 23 -40.9550 24 -41.0169 25 -41.1823
26 -41.2168 27 -41.1743 28 -41.2917 29 -41.3150 30 -41.2754
31 -41.1638 32 -41.1962 33 -41.1978 34 -42.1256 35 -42.3635
36 -72.6930
E-fermi : -4.8787 XC(G=0): -1.8940 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0778 2.00000
2 -24.8639 2.00000
3 -24.2914 2.00000
4 -24.1287 2.00000
5 -24.0972 2.00000
6 -24.0604 2.00000
7 -23.3485 2.00000
8 -19.4842 2.00000
9 -16.5360 2.00000
10 -16.3747 2.00000
11 -16.0239 2.00000
12 -16.0058 2.00000
13 -15.8371 2.00000
14 -15.6839 2.00000
15 -13.1359 2.00000
16 -12.1970 2.00000
17 -11.3597 2.00000
18 -11.2598 2.00000
19 -11.0982 2.00000
20 -11.0668 2.00000
21 -10.8946 2.00000
22 -10.3642 2.00000
23 -10.2957 2.00000
24 -10.1683 2.00000
25 -10.1080 2.00000
26 -9.9766 2.00000
27 -9.9105 2.00000
28 -9.8512 2.00000
29 -9.7884 2.00000
30 -9.7727 2.00000
31 -9.6862 2.00000
32 -9.6032 2.00000
33 -9.4996 2.00000
34 -9.4923 2.00000
35 -7.8796 2.00000
36 -7.6567 2.00000
37 -7.4091 2.00000
38 -7.1792 2.00000
39 -6.9953 2.00000
40 -6.7616 2.00000
41 -6.6230 2.00000
42 -6.4917 2.00000
43 -6.2965 2.00000
44 -6.1043 2.00000
45 -6.0283 2.00000
46 -5.9344 2.00000
47 -5.8905 2.00000
48 -5.6454 2.00000
49 -5.4944 2.00012
50 -4.8791 1.00328
51 -0.3320 -0.00000
52 0.0974 -0.00000
53 0.4169 -0.00000
54 0.5459 0.00000
55 0.6059 0.00000
56 0.7167 0.00000
57 0.7404 0.00000
58 1.0424 0.00000
59 1.1780 0.00000
60 1.2978 0.00000
61 1.3279 0.00000
62 1.4255 0.00000
63 1.4907 0.00000
64 1.5433 0.00000
65 1.6165 0.00000
66 1.7546 0.00000
67 1.7890 0.00000
68 1.8344 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0778 2.00000
2 -24.8639 2.00000
3 -24.2913 2.00000
4 -24.1286 2.00000
5 -24.0970 2.00000
6 -24.0604 2.00000
7 -23.3483 2.00000
8 -19.4841 2.00000
9 -16.5360 2.00000
10 -16.3746 2.00000
11 -16.0239 2.00000
12 -16.0057 2.00000
13 -15.8371 2.00000
14 -15.6838 2.00000
15 -13.1359 2.00000
16 -12.1969 2.00000
17 -11.3597 2.00000
18 -11.2596 2.00000
19 -11.0980 2.00000
20 -11.0667 2.00000
21 -10.8944 2.00000
22 -10.3643 2.00000
23 -10.2955 2.00000
24 -10.1681 2.00000
25 -10.1083 2.00000
26 -9.9762 2.00000
27 -9.9104 2.00000
28 -9.8508 2.00000
29 -9.7882 2.00000
30 -9.7726 2.00000
31 -9.6863 2.00000
32 -9.6026 2.00000
33 -9.4997 2.00000
34 -9.4919 2.00000
35 -7.8795 2.00000
36 -7.6564 2.00000
37 -7.4089 2.00000
38 -7.1792 2.00000
39 -6.9953 2.00000
40 -6.7612 2.00000
41 -6.6230 2.00000
42 -6.4917 2.00000
43 -6.2963 2.00000
44 -6.1040 2.00000
45 -6.0282 2.00000
46 -5.9339 2.00000
47 -5.8905 2.00000
48 -5.6449 2.00000
49 -5.4941 2.00012
50 -4.8786 0.99905
51 -0.2328 -0.00000
52 0.0642 -0.00000
53 0.3010 -0.00000
54 0.5190 0.00000
55 0.6159 0.00000
56 0.6737 0.00000
57 0.8563 0.00000
58 0.9407 0.00000
59 1.0122 0.00000
60 1.1372 0.00000
61 1.2419 0.00000
62 1.4537 0.00000
63 1.5799 0.00000
64 1.6712 0.00000
65 1.7059 0.00000
66 1.7714 0.00000
67 1.8315 0.00000
68 1.8881 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0777 2.00000
2 -24.8638 2.00000
3 -24.2913 2.00000
4 -24.1286 2.00000
5 -24.0970 2.00000
6 -24.0603 2.00000
7 -23.3484 2.00000
8 -19.4842 2.00000
9 -16.5360 2.00000
10 -16.3746 2.00000
11 -16.0239 2.00000
12 -16.0056 2.00000
13 -15.8371 2.00000
14 -15.6839 2.00000
15 -13.1358 2.00000
16 -12.1970 2.00000
17 -11.3597 2.00000
18 -11.2595 2.00000
19 -11.0979 2.00000
20 -11.0668 2.00000
21 -10.8944 2.00000
22 -10.3642 2.00000
23 -10.2956 2.00000
24 -10.1688 2.00000
25 -10.1074 2.00000
26 -9.9763 2.00000
27 -9.9108 2.00000
28 -9.8504 2.00000
29 -9.7882 2.00000
30 -9.7727 2.00000
31 -9.6859 2.00000
32 -9.6030 2.00000
33 -9.4994 2.00000
34 -9.4923 2.00000
35 -7.8796 2.00000
36 -7.6570 2.00000
37 -7.4086 2.00000
38 -7.1793 2.00000
39 -6.9929 2.00000
40 -6.7615 2.00000
41 -6.6232 2.00000
42 -6.4910 2.00000
43 -6.2979 2.00000
44 -6.1040 2.00000
45 -6.0269 2.00000
46 -5.9341 2.00000
47 -5.8907 2.00000
48 -5.6450 2.00000
49 -5.4953 2.00012
50 -4.8787 0.99995
51 -0.2132 -0.00000
52 -0.0505 -0.00000
53 0.3280 -0.00000
54 0.5082 0.00000
55 0.5786 0.00000
56 0.7784 0.00000
57 0.8954 0.00000
58 1.0056 0.00000
59 1.0331 0.00000
60 1.1902 0.00000
61 1.2694 0.00000
62 1.4378 0.00000
63 1.5619 0.00000
64 1.6552 0.00000
65 1.7006 0.00000
66 1.7280 0.00000
67 1.8124 0.00000
68 1.8776 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0777 2.00000
2 -24.8637 2.00000
3 -24.2912 2.00000
4 -24.1285 2.00000
5 -24.0969 2.00000
6 -24.0603 2.00000
7 -23.3483 2.00000
8 -19.4841 2.00000
9 -16.5359 2.00000
10 -16.3746 2.00000
11 -16.0239 2.00000
12 -16.0056 2.00000
13 -15.8371 2.00000
14 -15.6838 2.00000
15 -13.1358 2.00000
16 -12.1969 2.00000
17 -11.3596 2.00000
18 -11.2595 2.00000
19 -11.0978 2.00000
20 -11.0667 2.00000
21 -10.8943 2.00000
22 -10.3642 2.00000
23 -10.2954 2.00000
24 -10.1686 2.00000
25 -10.1077 2.00000
26 -9.9760 2.00000
27 -9.9108 2.00000
28 -9.8503 2.00000
29 -9.7881 2.00000
30 -9.7726 2.00000
31 -9.6861 2.00000
32 -9.6026 2.00000
33 -9.4996 2.00000
34 -9.4920 2.00000
35 -7.8795 2.00000
36 -7.6568 2.00000
37 -7.4084 2.00000
38 -7.1795 2.00000
39 -6.9928 2.00000
40 -6.7610 2.00000
41 -6.6231 2.00000
42 -6.4911 2.00000
43 -6.2977 2.00000
44 -6.1037 2.00000
45 -6.0269 2.00000
46 -5.9338 2.00000
47 -5.8906 2.00000
48 -5.6447 2.00000
49 -5.4953 2.00012
50 -4.8784 0.99724
51 -0.1684 -0.00000
52 0.1342 -0.00000
53 0.2297 -0.00000
54 0.3634 -0.00000
55 0.4989 0.00000
56 0.6807 0.00000
57 0.8197 0.00000
58 0.9709 0.00000
59 1.0878 0.00000
60 1.1502 0.00000
61 1.2095 0.00000
62 1.4113 0.00000
63 1.4972 0.00000
64 1.6001 0.00000
65 1.7155 0.00000
66 1.8074 0.00000
67 1.9921 0.00000
68 2.0502 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
19.614 27.372 -0.004 0.014 -0.004 -0.008 0.026 -0.008
27.372 38.205 -0.006 0.019 -0.006 -0.012 0.037 -0.010
-0.004 -0.006 4.341 0.001 0.000 8.099 0.001 0.000
0.014 0.019 0.001 4.339 -0.000 0.001 8.095 -0.000
-0.004 -0.006 0.000 -0.000 4.340 0.000 -0.000 8.098
-0.008 -0.012 8.099 0.001 0.000 15.120 0.002 0.000
0.026 0.037 0.001 8.095 -0.000 0.002 15.113 -0.000
-0.008 -0.010 0.000 -0.000 8.098 0.000 -0.000 15.118
total augmentation occupancy for first ion, spin component: 1
11.513 -6.022 0.101 -0.853 0.371 -0.040 0.359 -0.147
-6.022 3.331 -0.040 0.443 -0.219 0.016 -0.194 0.082
0.101 -0.040 5.551 0.437 0.280 -1.817 -0.164 -0.133
-0.853 0.443 0.437 5.098 0.510 -0.164 -1.632 -0.196
0.371 -0.219 0.280 0.510 5.420 -0.133 -0.196 -1.742
-0.040 0.016 -1.817 -0.164 -0.133 0.618 0.061 0.054
0.359 -0.194 -0.164 -1.632 -0.196 0.061 0.544 0.073
-0.147 0.082 -0.133 -0.196 -1.742 0.054 0.073 0.586
------------------------ 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 1721.10233 2977.43341 940.46982 285.76634 319.89486 -258.74656
Hartree 3128.89183 4291.29676 2227.35382 251.89744 330.30208 -166.66317
E(xc) -411.32889 -410.84947 -410.64544 0.27551 -0.21068 -0.26242
Local -5961.30785 -8379.52487 -4268.02009 -536.49905 -651.37777 416.39005
n-local -197.90893 -202.29563 -199.67288 -2.06060 0.28424 -2.22313
augment 38.67691 39.16954 38.31957 0.12092 0.10695 0.77889
Kinetic 1657.64490 1659.23758 1645.49322 -1.37860 -0.16350 9.17916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1596212 -8.4626223 -9.6319250 -1.8780364 -1.1638309 -1.5471745
in kB -5.3106401 -6.2771397 -7.1444685 -1.3930312 -0.8632702 -1.1476148
external PRESSURE = -6.2440828 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
-----------------------------------------------------------------------------------------------
0.386E+02 0.605E+02 0.164E+01 -.369E+02 -.588E+02 -.807E+01 -.143E+01 -.146E+01 0.684E+01 0.520E-04 -.115E-03 -.682E-04
-.431E+02 -.917E+01 -.822E+02 0.430E+02 0.122E+02 0.828E+02 -.121E-01 -.324E+01 -.850E+00 0.316E-04 0.103E-03 0.935E-04
-.489E+02 0.132E+03 -.129E+03 0.525E+02 -.147E+03 0.139E+03 -.399E+01 0.150E+02 -.100E+02 0.442E-05 -.404E-04 -.607E-04
0.205E+03 -.143E+03 0.169E+02 -.228E+03 0.128E+03 -.384E+02 0.231E+02 0.145E+02 0.214E+02 0.139E-04 0.501E-03 0.133E-03
-.160E+03 -.285E+02 -.320E+03 0.191E+03 0.411E+02 0.334E+03 -.306E+02 -.128E+02 -.149E+02 -.185E-03 0.143E-04 0.875E-04
-.306E+03 -.739E+02 -.171E+03 0.327E+03 0.721E+02 0.201E+03 -.213E+02 0.167E+01 -.295E+02 0.796E-04 0.204E-03 -.335E-03
-.104E+03 -.162E+03 0.166E+03 0.119E+03 0.184E+03 -.145E+03 -.149E+02 -.221E+02 -.209E+02 -.466E-04 -.811E-04 -.229E-03
0.312E+02 0.315E+03 0.103E+03 -.578E+02 -.341E+03 -.103E+03 0.267E+02 0.260E+02 0.108E+01 0.360E-03 -.244E-03 -.515E-04
0.266E+03 0.181E+03 0.118E+03 -.276E+03 -.215E+03 -.123E+03 0.977E+01 0.350E+02 0.614E+01 -.187E-03 0.278E-03 -.189E-04
0.645E+02 -.241E+03 -.831E+02 -.648E+02 0.247E+03 0.851E+02 0.190E+00 -.618E+01 -.206E+01 0.332E-05 0.337E-03 0.795E-04
0.112E+03 0.771E+02 -.232E+03 -.117E+03 -.803E+02 0.235E+03 0.476E+01 0.307E+01 -.339E+01 0.115E-04 0.806E-04 -.631E-04
-.181E+03 -.128E+03 0.128E+03 0.183E+03 0.130E+03 -.135E+03 -.174E+01 -.227E+01 0.612E+01 -.432E-05 0.570E-04 -.796E-04
-.244E+02 -.547E+02 0.297E+03 0.242E+02 0.549E+02 -.303E+03 0.193E+00 -.186E+00 0.621E+01 0.133E-04 -.402E-04 -.328E-05
-.213E+03 0.142E+03 0.100E+03 0.219E+03 -.142E+03 -.102E+03 -.638E+01 0.861E+00 0.165E+01 -.429E-04 -.887E-04 0.140E-04
0.228E+03 -.111E+03 0.786E+02 -.232E+03 0.117E+03 -.790E+02 0.402E+01 -.537E+01 0.514E+00 -.167E-03 0.147E-03 0.104E-04
0.714E+02 -.447E+02 -.332E+02 -.765E+02 0.460E+02 0.349E+02 0.521E+01 -.124E+01 -.167E+01 0.747E-04 0.180E-04 -.146E-04
-.282E+02 -.521E+02 -.677E+02 0.317E+02 0.529E+02 0.719E+02 -.346E+01 -.853E+00 -.430E+01 -.502E-04 0.315E-04 -.584E-04
-.467E+01 -.717E+02 0.363E+02 0.606E+01 0.752E+02 -.403E+02 -.140E+01 -.347E+01 0.412E+01 -.186E-04 -.682E-05 0.622E-04
0.108E+02 0.734E+02 -.366E+02 -.108E+02 -.790E+02 0.356E+02 -.761E-01 0.551E+01 0.106E+01 -.146E-05 0.547E-04 -.114E-05
0.334E+01 -.660E+00 -.921E+02 -.257E+01 0.148E+01 0.976E+02 -.651E+00 -.754E+00 -.555E+01 -.109E-04 0.328E-05 -.704E-04
0.777E+02 -.141E+02 -.318E+02 -.827E+02 0.161E+02 0.303E+02 0.497E+01 -.207E+01 0.142E+01 0.401E-04 -.104E-05 0.282E-05
-.836E+02 0.678E+01 0.287E+02 0.886E+02 -.904E+01 -.301E+02 -.495E+01 0.225E+01 0.142E+01 -.604E-04 0.202E-04 0.207E-04
-.437E+01 -.229E+02 0.654E+02 0.616E+00 0.216E+02 -.695E+02 0.379E+01 0.134E+01 0.409E+01 0.454E-04 0.303E-04 0.600E-04
-.362E+02 -.815E+02 0.125E+02 0.368E+02 0.870E+02 -.122E+02 -.613E+00 -.552E+01 -.213E+00 -.340E-04 -.706E-04 0.186E-05
-.650E+02 -.164E+02 0.683E+02 0.701E+02 0.170E+02 -.704E+02 -.513E+01 -.651E+00 0.206E+01 -.424E-04 -.155E-04 0.329E-04
0.207E+02 0.441E+02 0.806E+02 -.229E+02 -.487E+02 -.828E+02 0.215E+01 0.464E+01 0.219E+01 0.273E-04 0.362E-04 0.421E-04
0.315E+02 -.606E+02 0.661E+02 -.346E+02 0.649E+02 -.679E+02 0.308E+01 -.431E+01 0.173E+01 0.343E-04 -.439E-04 0.353E-04
-.319E+02 0.412E+02 0.805E+02 0.323E+02 -.427E+02 -.858E+02 -.439E+00 0.152E+01 0.535E+01 -.501E-05 0.228E-06 0.843E-04
-.771E+02 -.182E+02 0.126E+02 0.801E+02 0.230E+02 -.119E+02 -.288E+01 -.483E+01 -.719E+00 -.342E-04 -.744E-04 -.103E-04
-.551E+02 0.656E+02 -.214E+02 0.576E+02 -.697E+02 0.247E+02 -.239E+01 0.402E+01 -.320E+01 -.517E-04 0.370E-04 -.462E-04
0.382E+02 -.577E+02 -.282E+02 -.371E+02 0.617E+02 0.323E+02 -.124E+01 -.381E+01 -.410E+01 -.301E-04 -.317E-04 -.412E-04
0.334E+02 -.421E+02 0.756E+02 -.327E+02 0.445E+02 -.805E+02 -.709E+00 -.242E+01 0.492E+01 -.331E-04 -.246E-04 0.726E-04
0.880E+02 0.660E+01 0.821E+01 -.934E+02 -.817E+01 -.774E+01 0.544E+01 0.148E+01 -.428E+00 0.393E-04 0.294E-04 -.718E-05
0.408E+02 0.826E+02 0.860E+01 -.425E+02 -.870E+02 -.114E+02 0.205E+01 0.535E+01 0.236E+01 0.297E-04 -.359E-04 -.591E-05
0.188E+02 0.448E+02 -.836E+02 -.188E+02 -.460E+02 0.895E+02 0.381E+00 0.205E+01 -.599E+01 0.168E-04 -.315E-04 -.198E-05
0.103E+03 0.148E+03 -.127E+03 -.953E+02 -.123E+03 0.114E+03 -.869E+01 -.273E+02 0.133E+02 0.803E-04 -.161E-03 0.828E-05
-----------------------------------------------------------------------------------------------
0.173E+02 -.133E+02 0.138E+02 -.853E-13 0.171E-12 0.199E-12 -.173E+02 0.133E+02 -.138E+02 -.473E-04 0.877E-03 -.326E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.41726 4.14081 5.38918 0.228802 0.241969 0.407372
5.43185 6.08301 7.71367 -0.100668 -0.195163 -0.235178
5.02212 4.74597 6.83086 -0.337753 -0.071771 -0.283335
4.27301 7.18182 7.30833 -0.130103 0.071449 -0.057420
5.46949 5.83277 9.33998 -0.029614 -0.183057 -0.170803
6.94778 6.65858 7.45226 -0.081380 -0.108129 -0.082752
5.09898 5.29197 4.39379 0.060901 0.081035 -0.059120
4.98804 2.66184 4.90742 0.100655 0.077712 0.185240
2.81869 4.01776 4.94210 0.176915 0.174320 0.401136
4.26089 8.52813 7.78494 -0.031497 0.022619 -0.014966
4.40447 5.19139 10.03958 -0.049629 -0.060381 -0.031457
7.34299 7.17369 6.17566 0.000579 -0.017008 -0.059813
5.03856 5.30000 2.97543 -0.023592 0.003323 -0.098157
6.36109 2.52043 4.54773 0.095651 -0.015276 0.052683
1.99916 5.18241 4.80086 0.066194 0.041715 0.114564
3.23793 8.77158 8.11328 0.025318 0.024631 0.002578
4.94986 8.68515 8.63334 -0.018165 -0.030155 -0.036141
4.54082 9.21456 6.96692 -0.002778 -0.024473 0.051039
4.41580 4.10994 9.83322 -0.086532 -0.051674 0.019797
4.53765 5.34342 11.12162 0.113444 0.061491 -0.061412
3.42234 5.60430 9.75179 -0.023487 -0.034172 -0.006693
8.31304 6.73317 5.90042 0.022871 -0.017084 0.022036
6.60838 6.92120 5.39607 0.032799 0.033352 -0.088151
7.46087 8.26956 6.22447 -0.025484 -0.033263 0.073342
6.05701 5.42723 2.57097 -0.015953 -0.007173 0.004456
4.61122 4.37419 2.55243 -0.011759 -0.017556 0.056877
4.42620 6.15091 2.63442 -0.013240 0.015383 -0.024472
6.44114 2.22195 3.48893 -0.073620 -0.015061 0.022369
6.91230 3.46129 4.69112 0.134022 0.003612 -0.020422
6.82196 1.73998 5.16796 0.030417 -0.077054 0.050127
2.23990 5.90994 5.58697 -0.138728 0.216950 0.029565
2.14827 5.65883 3.81553 0.051608 -0.051988 0.018990
0.94226 4.88893 4.88329 0.052045 -0.089115 0.039450
3.09256 1.53080 6.78837 0.312720 0.963043 -0.446454
3.38439 2.11237 8.17847 0.323615 0.851582 -0.120721
3.44728 2.45627 7.18162 -0.634574 -1.784633 0.345844
-----------------------------------------------------------------------------------
total drift: 0.009073 -0.008088 -0.006167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.0580966762 eV
energy without entropy= -198.0017556032 energy(sigma->0) = -198.03931632
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.618 0.922 0.442 1.983
2 0.630 0.965 0.477 2.071
3 1.231 2.962 0.004 4.197
4 1.239 2.936 0.012 4.188
5 1.240 2.933 0.012 4.186
6 1.241 2.931 0.012 4.184
7 1.240 2.937 0.012 4.190
8 1.246 2.917 0.013 4.176
9 1.246 2.912 0.012 4.170
10 0.666 1.447 0.040 2.153
11 0.666 1.450 0.040 2.156
12 0.666 1.451 0.040 2.157
13 0.666 1.452 0.041 2.159
14 0.668 1.454 0.040 2.162
15 0.667 1.451 0.040 2.158
16 0.167 0.002 0.000 0.169
17 0.166 0.002 0.000 0.168
18 0.166 0.002 0.000 0.169
19 0.167 0.002 0.000 0.169
20 0.167 0.002 0.000 0.169
21 0.166 0.002 0.000 0.169
22 0.167 0.002 0.000 0.169
23 0.166 0.002 0.000 0.168
24 0.167 0.002 0.000 0.169
25 0.167 0.002 0.000 0.169
26 0.166 0.002 0.000 0.168
27 0.167 0.002 0.000 0.169
28 0.166 0.002 0.000 0.168
29 0.167 0.002 0.000 0.169
30 0.167 0.002 0.000 0.169
31 0.167 0.002 0.000 0.169
32 0.166 0.002 0.000 0.168
33 0.167 0.002 0.000 0.169
34 0.155 0.003 0.000 0.159
35 0.157 0.003 0.000 0.161
36 1.050 1.945 0.015 3.010
--------------------------------------------------
tot 18.29 33.11 1.26 52.65
total amount of memory used by VASP MPI-rank0 155969. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4014. 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): 29.218
User time (sec): 22.985
System time (sec): 6.233
Elapsed time (sec): 32.276
Maximum memory used (kb): 767148.
Average memory used (kb): N/A
Minor page faults: 158014
Major page faults: 7
Voluntary context switches: 2456