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 20:15:03
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 0.328 0.317- 9 1.63 8 1.64 7 1.65 3 1.70
2 0.430 0.521 0.528- 5 1.64 4 1.64 6 1.65 36 1.80
3 0.412 0.342 0.424- 36 1.39 1 1.70
4 0.358 0.631 0.497- 10 1.43 2 1.64
5 0.436 0.515 0.637- 11 1.43 2 1.64
6 0.560 0.518 0.490- 12 1.43 2 1.65
7 0.425 0.434 0.265- 13 1.43 1 1.65
8 0.425 0.212 0.281- 14 1.45 1 1.64
9 0.233 0.329 0.307- 15 1.45 1 1.63
10 0.358 0.744 0.528- 18 1.10 16 1.11 17 1.11 4 1.43
11 0.366 0.444 0.690- 20 1.10 19 1.10 21 1.11 5 1.43
12 0.597 0.582 0.416- 22 1.10 24 1.10 23 1.11 6 1.43
13 0.422 0.447 0.170- 25 1.10 27 1.10 26 1.10 7 1.43
14 0.544 0.201 0.290- 30 1.10 28 1.10 29 1.10 8 1.45
15 0.168 0.429 0.321- 33 1.10 31 1.10 32 1.10 9 1.45
16 0.278 0.764 0.561- 10 1.11
17 0.427 0.762 0.575- 10 1.11
18 0.367 0.797 0.468- 10 1.10
19 0.388 0.356 0.678- 11 1.10
20 0.384 0.464 0.761- 11 1.10
21 0.276 0.457 0.678- 11 1.11
22 0.680 0.551 0.399- 12 1.10
23 0.541 0.573 0.357- 12 1.11
24 0.603 0.670 0.436- 12 1.10
25 0.507 0.458 0.146- 13 1.10
26 0.385 0.374 0.136- 13 1.10
27 0.372 0.521 0.153- 13 1.10
28 0.578 0.161 0.230- 14 1.10
29 0.585 0.283 0.298- 14 1.10
30 0.565 0.151 0.350- 14 1.10
31 0.194 0.473 0.382- 15 1.10
32 0.174 0.487 0.264- 15 1.10
33 0.080 0.405 0.328- 15 1.10
34 0.234 0.006 0.530- 35 0.75
35 0.254 0.038 0.570- 34 0.75
36 0.349 0.411 0.479- 3 1.39 2 1.80
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)
0.367862710 0.327539540 0.316848320
0.430358230 0.520815900 0.528046380
0.412422670 0.342322170 0.423670400
0.358010550 0.630668610 0.497316320
0.435916610 0.515198050 0.637389170
0.559674980 0.517858070 0.490263520
0.424564680 0.434200500 0.264888170
0.424617180 0.211605770 0.280976110
0.232792340 0.329290220 0.307190400
0.358451880 0.744078970 0.527592640
0.366160200 0.444371900 0.690418620
0.596579740 0.582155020 0.415903550
0.421772330 0.446681440 0.170071220
0.544140960 0.201445360 0.290386450
0.167787580 0.429328130 0.320856710
0.278367450 0.763871530 0.560773910
0.426993180 0.762471320 0.574963280
0.367043280 0.797419880 0.468035940
0.388190750 0.356491750 0.678122150
0.383898310 0.464338580 0.760584690
0.275809290 0.457074530 0.678487600
0.680209030 0.551312010 0.398887640
0.540927620 0.572952600 0.357277120
0.602661820 0.670450050 0.436201180
0.507450410 0.457858730 0.145515690
0.385428350 0.373930030 0.135976900
0.372087390 0.520700410 0.152769300
0.577903680 0.161422390 0.230125690
0.584817290 0.283150490 0.298123330
0.564857800 0.151481540 0.349657840
0.194252750 0.472835630 0.381755150
0.174290310 0.486789000 0.263808840
0.080215600 0.404689280 0.327789030
0.233617540 0.006347920 0.529589020
0.254322030 0.037609360 0.569550770
0.349337130 0.410588370 0.479054290
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)
0.36786271 0.32753954 0.31684832
0.43035823 0.52081590 0.52804638
0.41242267 0.34232217 0.42367040
0.35801055 0.63066861 0.49731632
0.43591661 0.51519805 0.63738917
0.55967498 0.51785807 0.49026352
0.42456468 0.43420050 0.26488817
0.42461718 0.21160577 0.28097611
0.23279234 0.32929022 0.30719040
0.35845188 0.74407897 0.52759264
0.36616020 0.44437190 0.69041862
0.59657974 0.58215502 0.41590355
0.42177233 0.44668144 0.17007122
0.54414096 0.20144536 0.29038645
0.16778758 0.42932813 0.32085671
0.27836745 0.76387153 0.56077391
0.42699318 0.76247132 0.57496328
0.36704328 0.79741988 0.46803594
0.38819075 0.35649175 0.67812215
0.38389831 0.46433858 0.76058469
0.27580929 0.45707453 0.67848760
0.68020903 0.55131201 0.39888764
0.54092762 0.57295260 0.35727712
0.60266182 0.67045005 0.43620118
0.50745041 0.45785873 0.14551569
0.38542835 0.37393003 0.13597690
0.37208739 0.52070041 0.15276930
0.57790368 0.16142239 0.23012569
0.58481729 0.28315049 0.29812333
0.56485780 0.15148154 0.34965784
0.19425275 0.47283563 0.38175515
0.17429031 0.48678900 0.26380884
0.08021560 0.40468928 0.32778903
0.23361754 0.00634792 0.52958902
0.25432203 0.03760936 0.56955077
0.34933713 0.41058837 0.47905429
position of ions in cartesian coordinates (Angst):
4.41435252 3.93047448 4.75272480
5.16429876 6.24979080 7.92069570
4.94907204 4.10786604 6.35505600
4.29612660 7.56802332 7.45974480
5.23099932 6.18237660 9.56083755
6.71609976 6.21429684 7.35395280
5.09477616 5.21040600 3.97332255
5.09540616 2.53926924 4.21464165
2.79350808 3.95148264 4.60785600
4.30142256 8.92894764 7.91388960
4.39392240 5.33246280 10.35627930
7.15895688 6.98586024 6.23855325
5.06126796 5.36017728 2.55106830
6.52969152 2.41734432 4.35579675
2.01345096 5.15193756 4.81285065
3.34040940 9.16645836 8.41160865
5.12391816 9.14965584 8.62444920
4.40451936 9.56903856 7.02053910
4.65828900 4.27790100 10.17183225
4.60677972 5.57206296 11.40877035
3.30971148 5.48489436 10.17731400
8.16250836 6.61574412 5.98331460
6.49113144 6.87543120 5.35915680
7.23194184 8.04540060 6.54301770
6.08940492 5.49430476 2.18273535
4.62514020 4.48716036 2.03965350
4.46504868 6.24840492 2.29153950
6.93484416 1.93706868 3.45188535
7.01780748 3.39780588 4.47184995
6.77829360 1.81777848 5.24486760
2.33103300 5.67402756 5.72632725
2.09148372 5.84146800 3.95713260
0.96258720 4.85627136 4.91683545
2.80341048 0.07617504 7.94383530
3.05186436 0.45131232 8.54326155
4.19204556 4.92706044 7.18581435
--------------------------------------------------------------------------------------------------------
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 155968. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4013. 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 1106 (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 : 656
total energy-change (2. order) : 0.8045610E+03 (-0.2828156E+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 = 5287.17772977
-Hartree energ DENC = -8879.05051185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.17650508
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.00918705
eigenvalues EBANDS = -587.39935447
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.56100154 eV
energy without entropy = 804.57018859 energy(sigma->0) = 804.56406389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7584326E+03 (-0.7207509E+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 = 5287.17772977
-Hartree energ DENC = -8879.05051185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.17650508
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.04127211
eigenvalues EBANDS = -1345.79982804
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.12844291 eV
energy without entropy = 46.16971502 energy(sigma->0) = 46.14220028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2458273E+03 (-0.2447961E+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 = 5287.17772977
-Hartree energ DENC = -8879.05051185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.17650508
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.04097120
eigenvalues EBANDS = -1591.62746800
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.69889614 eV
energy without entropy = -199.65792494 energy(sigma->0) = -199.68523907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1474525E+02 (-0.1466316E+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 = 5287.17772977
-Hartree energ DENC = -8879.05051185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.17650508
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05596972
eigenvalues EBANDS = -1606.35771961
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.44414627 eV
energy without entropy = -214.38817655 energy(sigma->0) = -214.42548970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3852377E+00 (-0.3843738E+00)
number of electron 99.0000100 magnetization
augmentation part 6.2025274 magnetization
Broyden mixing:
rms(total) = 0.27611E+01 rms(broyden)= 0.27572E+01
rms(prec ) = 0.30940E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -8879.05051185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.17650508
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641873
eigenvalues EBANDS = -1606.74250831
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.82938398 eV
energy without entropy = -214.77296525 energy(sigma->0) = -214.81057774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1594665E+02 (-0.4029596E+01)
number of electron 99.0000084 magnetization
augmentation part 5.4345906 magnetization
Broyden mixing:
rms(total) = 0.13940E+01 rms(broyden)= 0.13936E+01
rms(prec ) = 0.15097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
1.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9072.47175506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.57955196
PAW double counting = 5385.63742747 -5370.31635916
entropy T*S EENTRO = -0.05636122
eigenvalues EBANDS = -1406.28789697
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.88273752 eV
energy without entropy = -198.82637630 energy(sigma->0) = -198.86395045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2551183E+01 (-0.5339358E+00)
number of electron 99.0000083 magnetization
augmentation part 5.3161412 magnetization
Broyden mixing:
rms(total) = 0.58731E+00 rms(broyden)= 0.58719E+00
rms(prec ) = 0.64609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
1.2078 1.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9162.06196594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02452405
PAW double counting = 7596.67107729 -7581.69887812
entropy T*S EENTRO = -0.05493285
eigenvalues EBANDS = -1319.24403491
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.33155500 eV
energy without entropy = -196.27662216 energy(sigma->0) = -196.31324405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.5788522E+00 (-0.1220528E+00)
number of electron 99.0000084 magnetization
augmentation part 5.3679334 magnetization
Broyden mixing:
rms(total) = 0.16119E+00 rms(broyden)= 0.16110E+00
rms(prec ) = 0.20604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.2134 1.1405 1.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9205.57164560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58072237
PAW double counting = 8794.98030573 -8780.02325528
entropy T*S EENTRO = -0.05021391
eigenvalues EBANDS = -1277.70127154
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.75270277 eV
energy without entropy = -195.70248886 energy(sigma->0) = -195.73596480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1143302E+00 (-0.1662328E-01)
number of electron 99.0000083 magnetization
augmentation part 5.3334407 magnetization
Broyden mixing:
rms(total) = 0.67356E-01 rms(broyden)= 0.67311E-01
rms(prec ) = 0.10651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.3101 1.7269 1.0078 1.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9230.41342663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70680391
PAW double counting = 9061.02569289 -9046.16950551
entropy T*S EENTRO = -0.04693717
eigenvalues EBANDS = -1253.77365549
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.63837254 eV
energy without entropy = -195.59143537 energy(sigma->0) = -195.62272682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.3185955E-01 (-0.7213199E-02)
number of electron 99.0000083 magnetization
augmentation part 5.3268316 magnetization
Broyden mixing:
rms(total) = 0.42835E-01 rms(broyden)= 0.42809E-01
rms(prec ) = 0.72868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
2.1638 1.7878 0.9574 0.9957 0.9957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9244.44179019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04941205
PAW double counting = 9082.50167909 -9067.62065579
entropy T*S EENTRO = -0.04575818
eigenvalues EBANDS = -1240.08205543
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.60651299 eV
energy without entropy = -195.56075481 energy(sigma->0) = -195.59126026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5235199E-02 (-0.1551129E-02)
number of electron 99.0000083 magnetization
augmentation part 5.3327321 magnetization
Broyden mixing:
rms(total) = 0.23124E-01 rms(broyden)= 0.23115E-01
rms(prec ) = 0.53478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.2786 2.2786 1.2835 1.2835 0.9155 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9249.25365965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04413606
PAW double counting = 9041.86939593 -9026.97342297
entropy T*S EENTRO = -0.04597499
eigenvalues EBANDS = -1235.27440763
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.60127779 eV
energy without entropy = -195.55530280 energy(sigma->0) = -195.58595279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.6529987E-02 (-0.2228857E-02)
number of electron 99.0000083 magnetization
augmentation part 5.3371151 magnetization
Broyden mixing:
rms(total) = 0.25198E-01 rms(broyden)= 0.25189E-01
rms(prec ) = 0.37241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
2.9337 2.4724 1.4323 0.9732 0.9732 0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9264.42841574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26745531
PAW double counting = 9037.65309989 -9022.74494569
entropy T*S EENTRO = -0.04553486
eigenvalues EBANDS = -1220.32906217
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.59474780 eV
energy without entropy = -195.54921294 energy(sigma->0) = -195.57956952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1195509E-02 (-0.8270266E-03)
number of electron 99.0000083 magnetization
augmentation part 5.3291392 magnetization
Broyden mixing:
rms(total) = 0.12959E-01 rms(broyden)= 0.12946E-01
rms(prec ) = 0.21580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6126
3.5591 2.3780 1.5328 1.5328 1.0550 1.0550 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9270.64065724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36205231
PAW double counting = 9023.67944357 -9008.77783854
entropy T*S EENTRO = -0.04534678
eigenvalues EBANDS = -1214.20625210
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.59594331 eV
energy without entropy = -195.55059654 energy(sigma->0) = -195.58082772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8608148E-02 (-0.6782940E-03)
number of electron 99.0000083 magnetization
augmentation part 5.3263698 magnetization
Broyden mixing:
rms(total) = 0.10614E-01 rms(broyden)= 0.10600E-01
rms(prec ) = 0.15219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
4.3752 2.5631 2.1914 1.0579 1.0579 1.1740 1.1740 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9274.98106604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38260371
PAW double counting = 9028.91323061 -9013.99561281
entropy T*S EENTRO = -0.04547599
eigenvalues EBANDS = -1209.91088640
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.60455146 eV
energy without entropy = -195.55907547 energy(sigma->0) = -195.58939280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.4187631E-02 (-0.1582822E-03)
number of electron 99.0000083 magnetization
augmentation part 5.3266029 magnetization
Broyden mixing:
rms(total) = 0.53178E-02 rms(broyden)= 0.53146E-02
rms(prec ) = 0.84647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
5.3083 2.6339 2.2663 1.3723 1.0765 1.0765 0.9653 0.9653 0.9597 0.8272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9277.17376402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38561855
PAW double counting = 9029.38506409 -9014.46511039
entropy T*S EENTRO = -0.04573817
eigenvalues EBANDS = -1207.72746462
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.60873909 eV
energy without entropy = -195.56300092 energy(sigma->0) = -195.59349304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3993760E-02 (-0.4784078E-04)
number of electron 99.0000083 magnetization
augmentation part 5.3276855 magnetization
Broyden mixing:
rms(total) = 0.26225E-02 rms(broyden)= 0.26196E-02
rms(prec ) = 0.52563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
5.8558 2.8602 2.2899 1.8550 1.1081 1.1081 1.2015 0.8915 0.8915 0.9205
0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9277.86620198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37398558
PAW double counting = 9031.25205684 -9016.33244574
entropy T*S EENTRO = -0.04587200
eigenvalues EBANDS = -1207.02691102
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.61273285 eV
energy without entropy = -195.56686085 energy(sigma->0) = -195.59744218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4622045E-02 (-0.3877587E-04)
number of electron 99.0000083 magnetization
augmentation part 5.3279296 magnetization
Broyden mixing:
rms(total) = 0.15152E-02 rms(broyden)= 0.15132E-02
rms(prec ) = 0.30634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8792
6.7409 3.2061 2.3360 2.1386 1.0936 1.0936 1.2900 1.0327 1.0327 0.8829
0.8829 0.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.33009105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36602026
PAW double counting = 9033.37336294 -9018.45661118
entropy T*S EENTRO = -0.04603116
eigenvalues EBANDS = -1206.55666018
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.61735490 eV
energy without entropy = -195.57132374 energy(sigma->0) = -195.60201118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1930088E-02 (-0.1304933E-04)
number of electron 99.0000083 magnetization
augmentation part 5.3281023 magnetization
Broyden mixing:
rms(total) = 0.14803E-02 rms(broyden)= 0.14799E-02
rms(prec ) = 0.22664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9227
7.0357 3.6398 2.4250 2.2327 1.5390 1.1101 1.1101 1.1635 1.0893 1.0893
0.8709 0.8709 0.8190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.42472346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36019721
PAW double counting = 9033.44933974 -9018.53276182
entropy T*S EENTRO = -0.04607894
eigenvalues EBANDS = -1206.45791317
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.61928499 eV
energy without entropy = -195.57320604 energy(sigma->0) = -195.60392534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1054899E-02 (-0.8270940E-05)
number of electron 99.0000083 magnetization
augmentation part 5.3278532 magnetization
Broyden mixing:
rms(total) = 0.62619E-03 rms(broyden)= 0.62581E-03
rms(prec ) = 0.10937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.5352 4.4328 2.5459 2.5459 1.8043 1.0977 1.0977 1.1718 1.1718 1.1049
1.0046 0.8636 0.8636 0.8289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.50546472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36085359
PAW double counting = 9033.19625146 -9018.27911109
entropy T*S EENTRO = -0.04606757
eigenvalues EBANDS = -1206.37945702
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.62033988 eV
energy without entropy = -195.57427232 energy(sigma->0) = -195.60498403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4146230E-03 (-0.2287299E-05)
number of electron 99.0000083 magnetization
augmentation part 5.3277392 magnetization
Broyden mixing:
rms(total) = 0.33877E-03 rms(broyden)= 0.33853E-03
rms(prec ) = 0.62411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0636
7.9594 5.2071 2.8484 2.4535 1.9672 1.3245 1.1058 1.1058 1.2072 1.2072
1.0026 1.0026 0.8709 0.8709 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.54128354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36058113
PAW double counting = 9032.35582936 -9017.43838496
entropy T*S EENTRO = -0.04605541
eigenvalues EBANDS = -1206.34409654
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.62075451 eV
energy without entropy = -195.57469909 energy(sigma->0) = -195.60540270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1771485E-03 (-0.6675001E-06)
number of electron 99.0000083 magnetization
augmentation part 5.3276883 magnetization
Broyden mixing:
rms(total) = 0.30007E-03 rms(broyden)= 0.29999E-03
rms(prec ) = 0.45285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1290
8.2891 5.7313 3.0806 2.5052 2.1830 1.8852 1.0940 1.0940 1.2748 1.2748
1.0622 1.0622 0.8699 0.8699 0.9624 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.58517874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36174550
PAW double counting = 9032.51632395 -9017.59895341
entropy T*S EENTRO = -0.04603837
eigenvalues EBANDS = -1206.30148604
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.62093166 eV
energy without entropy = -195.57489329 energy(sigma->0) = -195.60558553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1163088E-03 (-0.5964568E-06)
number of electron 99.0000083 magnetization
augmentation part 5.3277219 magnetization
Broyden mixing:
rms(total) = 0.13766E-03 rms(broyden)= 0.13757E-03
rms(prec ) = 0.20629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1512
8.6527 5.9483 3.4696 2.6284 2.3823 2.0136 1.0984 1.0984 1.2527 1.2527
1.2149 0.8689 0.8689 1.0371 1.0371 0.9243 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.60866578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36147261
PAW double counting = 9032.48589815 -9017.56864001
entropy T*S EENTRO = -0.04602917
eigenvalues EBANDS = -1206.27773923
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.62104796 eV
energy without entropy = -195.57501879 energy(sigma->0) = -195.60570491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2934043E-04 (-0.2429581E-06)
number of electron 99.0000083 magnetization
augmentation part 5.3277659 magnetization
Broyden mixing:
rms(total) = 0.12584E-03 rms(broyden)= 0.12578E-03
rms(prec ) = 0.16024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1743
8.7708 6.2859 3.8051 2.7189 2.4401 1.7585 1.7585 1.0982 1.0982 1.3635
1.3635 1.1148 1.1148 0.8683 0.8683 0.9447 0.9447 0.8212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.61161028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36118266
PAW double counting = 9032.48928911 -9017.57201187
entropy T*S EENTRO = -0.04603176
eigenvalues EBANDS = -1206.27455063
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.62107731 eV
energy without entropy = -195.57504555 energy(sigma->0) = -195.60573339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1596012E-04 (-0.1216681E-06)
number of electron 99.0000083 magnetization
augmentation part 5.3277610 magnetization
Broyden mixing:
rms(total) = 0.77977E-04 rms(broyden)= 0.77938E-04
rms(prec ) = 0.97184E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1847
8.9609 6.5864 4.2335 2.7897 2.3812 2.0209 2.0209 1.1001 1.1001 1.2548
1.2548 1.1797 1.1797 0.8680 0.8680 0.8246 0.9652 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.61667553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36136779
PAW double counting = 9032.51346872 -9017.59612096
entropy T*S EENTRO = -0.04603314
eigenvalues EBANDS = -1206.26975560
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.62109327 eV
energy without entropy = -195.57506012 energy(sigma->0) = -195.60574888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5323301E-05 (-0.5396558E-07)
number of electron 99.0000083 magnetization
augmentation part 5.3277610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5287.17772977
-Hartree energ DENC = -9278.61888381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36143057
PAW double counting = 9032.48472498 -9017.56739613
entropy T*S EENTRO = -0.04603314
eigenvalues EBANDS = -1206.26759653
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.62109859 eV
energy without entropy = -195.57506545 energy(sigma->0) = -195.60575421
--------------------------------------------------------------------------------------------------------
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 -94.0083 2 -93.3558 3 -81.0523 4 -79.7378 5 -79.7164
6 -79.5576 7 -79.9815 8 -80.0310 9 -79.9809 10 -59.0199
11 -58.9255 12 -58.7560 13 -59.2046 14 -59.1290 15 -58.9148
16 -41.1521 17 -41.2514 18 -41.1883 19 -41.1247 20 -41.1708
21 -41.1397 22 -41.0602 23 -40.8964 24 -41.0352 25 -41.4511
26 -41.5310 27 -41.4440 28 -41.3967 29 -41.4370 30 -41.3295
31 -41.0204 32 -41.2376 33 -41.2354 34 -40.8049 35 -40.8035
36 -73.1986
E-fermi : -4.1706 XC(G=0): -1.9355 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1913 2.00000
2 -25.0645 2.00000
3 -24.7692 2.00000
4 -24.4829 2.00000
5 -24.3943 2.00000
6 -24.1581 2.00000
7 -24.0924 2.00000
8 -17.7501 2.00000
9 -16.6043 2.00000
10 -16.3528 2.00000
11 -16.2916 2.00000
12 -16.0491 2.00000
13 -16.0469 2.00000
14 -15.7574 2.00000
15 -12.8818 2.00000
16 -12.3280 2.00000
17 -11.4800 2.00000
18 -11.3530 2.00000
19 -11.3058 2.00000
20 -11.0422 2.00000
21 -10.9719 2.00000
22 -10.5839 2.00000
23 -10.4121 2.00000
24 -10.2463 2.00000
25 -10.1377 2.00000
26 -10.0985 2.00000
27 -10.0749 2.00000
28 -10.0072 2.00000
29 -9.8987 2.00000
30 -9.8538 2.00000
31 -9.8059 2.00000
32 -9.7879 2.00000
33 -9.6354 2.00000
34 -9.5005 2.00000
35 -9.4010 2.00000
36 -8.9613 2.00000
37 -7.5897 2.00000
38 -7.1906 2.00000
39 -7.0997 2.00000
40 -6.8786 2.00000
41 -6.8604 2.00000
42 -6.6110 2.00000
43 -6.4424 2.00000
44 -6.3846 2.00000
45 -6.1508 2.00000
46 -5.9940 2.00000
47 -5.8242 2.00000
48 -5.7089 2.00000
49 -4.5442 2.02391
50 -4.1679 0.97702
51 -0.2167 -0.00000
52 0.2522 -0.00000
53 0.2722 -0.00000
54 0.3742 -0.00000
55 0.5640 -0.00000
56 0.6495 -0.00000
57 0.8862 -0.00000
58 0.9750 -0.00000
59 1.0717 -0.00000
60 1.1149 -0.00000
61 1.2218 0.00000
62 1.3305 0.00000
63 1.3835 0.00000
64 1.4347 0.00000
65 1.5278 0.00000
66 1.5905 0.00000
67 1.6801 0.00000
68 1.7305 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.1911 2.00000
2 -25.0645 2.00000
3 -24.7690 2.00000
4 -24.4828 2.00000
5 -24.3942 2.00000
6 -24.1580 2.00000
7 -24.0923 2.00000
8 -17.7501 2.00000
9 -16.6042 2.00000
10 -16.3528 2.00000
11 -16.2916 2.00000
12 -16.0490 2.00000
13 -16.0468 2.00000
14 -15.7574 2.00000
15 -12.8817 2.00000
16 -12.3279 2.00000
17 -11.4798 2.00000
18 -11.3529 2.00000
19 -11.3056 2.00000
20 -11.0422 2.00000
21 -10.9719 2.00000
22 -10.5838 2.00000
23 -10.4120 2.00000
24 -10.2462 2.00000
25 -10.1377 2.00000
26 -10.0987 2.00000
27 -10.0747 2.00000
28 -10.0071 2.00000
29 -9.8985 2.00000
30 -9.8537 2.00000
31 -9.8055 2.00000
32 -9.7880 2.00000
33 -9.6354 2.00000
34 -9.5003 2.00000
35 -9.4006 2.00000
36 -8.9612 2.00000
37 -7.5896 2.00000
38 -7.1901 2.00000
39 -7.0999 2.00000
40 -6.8786 2.00000
41 -6.8601 2.00000
42 -6.6111 2.00000
43 -6.4423 2.00000
44 -6.3845 2.00000
45 -6.1501 2.00000
46 -5.9936 2.00000
47 -5.8239 2.00000
48 -5.7086 2.00000
49 -4.5433 2.02422
50 -4.1678 0.97675
51 -0.0931 -0.00000
52 0.1201 -0.00000
53 0.2974 -0.00000
54 0.3681 -0.00000
55 0.4924 -0.00000
56 0.7815 -0.00000
57 0.8074 -0.00000
58 0.8453 -0.00000
59 0.9151 -0.00000
60 1.0747 -0.00000
61 1.2082 0.00000
62 1.2988 0.00000
63 1.4555 0.00000
64 1.4952 0.00000
65 1.5611 0.00000
66 1.6099 0.00000
67 1.6787 0.00000
68 1.8116 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -26.1911 2.00000
2 -25.0645 2.00000
3 -24.7690 2.00000
4 -24.4828 2.00000
5 -24.3942 2.00000
6 -24.1580 2.00000
7 -24.0923 2.00000
8 -17.7500 2.00000
9 -16.6042 2.00000
10 -16.3528 2.00000
11 -16.2915 2.00000
12 -16.0490 2.00000
13 -16.0468 2.00000
14 -15.7574 2.00000
15 -12.8817 2.00000
16 -12.3279 2.00000
17 -11.4799 2.00000
18 -11.3528 2.00000
19 -11.3056 2.00000
20 -11.0425 2.00000
21 -10.9718 2.00000
22 -10.5838 2.00000
23 -10.4123 2.00000
24 -10.2461 2.00000
25 -10.1371 2.00000
26 -10.0987 2.00000
27 -10.0754 2.00000
28 -10.0067 2.00000
29 -9.8975 2.00000
30 -9.8549 2.00000
31 -9.8059 2.00000
32 -9.7868 2.00000
33 -9.6352 2.00000
34 -9.5005 2.00000
35 -9.4007 2.00000
36 -8.9616 2.00000
37 -7.5894 2.00000
38 -7.1903 2.00000
39 -7.0997 2.00000
40 -6.8786 2.00000
41 -6.8600 2.00000
42 -6.6114 2.00000
43 -6.4421 2.00000
44 -6.3844 2.00000
45 -6.1502 2.00000
46 -5.9938 2.00000
47 -5.8237 2.00000
48 -5.7086 2.00000
49 -4.5440 2.02396
50 -4.1677 0.97572
51 -0.0825 -0.00000
52 0.0750 -0.00000
53 0.3769 -0.00000
54 0.3956 -0.00000
55 0.4671 -0.00000
56 0.6420 -0.00000
57 0.8258 -0.00000
58 0.9347 -0.00000
59 0.9849 -0.00000
60 1.0458 -0.00000
61 1.1092 -0.00000
62 1.2513 0.00000
63 1.4855 0.00000
64 1.5932 0.00000
65 1.6566 0.00000
66 1.6610 0.00000
67 1.7746 0.00000
68 1.8490 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -26.1910 2.00000
2 -25.0644 2.00000
3 -24.7690 2.00000
4 -24.4827 2.00000
5 -24.3941 2.00000
6 -24.1579 2.00000
7 -24.0921 2.00000
8 -17.7500 2.00000
9 -16.6042 2.00000
10 -16.3528 2.00000
11 -16.2915 2.00000
12 -16.0490 2.00000
13 -16.0468 2.00000
14 -15.7573 2.00000
15 -12.8816 2.00000
16 -12.3278 2.00000
17 -11.4797 2.00000
18 -11.3528 2.00000
19 -11.3055 2.00000
20 -11.0423 2.00000
21 -10.9717 2.00000
22 -10.5837 2.00000
23 -10.4120 2.00000
24 -10.2460 2.00000
25 -10.1371 2.00000
26 -10.0988 2.00000
27 -10.0753 2.00000
28 -10.0067 2.00000
29 -9.8973 2.00000
30 -9.8548 2.00000
31 -9.8055 2.00000
32 -9.7867 2.00000
33 -9.6352 2.00000
34 -9.5004 2.00000
35 -9.4005 2.00000
36 -8.9616 2.00000
37 -7.5894 2.00000
38 -7.1897 2.00000
39 -7.1000 2.00000
40 -6.8789 2.00000
41 -6.8595 2.00000
42 -6.6114 2.00000
43 -6.4420 2.00000
44 -6.3843 2.00000
45 -6.1498 2.00000
46 -5.9934 2.00000
47 -5.8238 2.00000
48 -5.7086 2.00000
49 -4.5434 2.02419
50 -4.1675 0.97424
51 0.0616 -0.00000
52 0.1354 -0.00000
53 0.2481 -0.00000
54 0.3145 -0.00000
55 0.4803 -0.00000
56 0.6116 -0.00000
57 0.6998 -0.00000
58 0.9033 -0.00000
59 0.9406 -0.00000
60 0.9968 -0.00000
61 1.1249 -0.00000
62 1.2279 0.00000
63 1.3880 0.00000
64 1.5011 0.00000
65 1.6407 0.00000
66 1.7260 0.00000
67 1.7609 0.00000
68 1.9059 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
19.655 27.430 -0.002 0.006 0.001 -0.004 0.011 0.001
27.430 38.285 -0.003 0.008 0.001 -0.006 0.015 0.001
-0.002 -0.003 4.354 0.001 0.001 8.122 0.003 0.002
0.006 0.008 0.001 4.352 0.001 0.003 8.120 0.002
0.001 0.001 0.001 0.001 4.354 0.002 0.002 8.122
-0.004 -0.006 8.122 0.003 0.002 15.163 0.005 0.003
0.011 0.015 0.003 8.120 0.002 0.005 15.158 0.004
0.001 0.001 0.002 0.002 8.122 0.003 0.004 15.163
total augmentation occupancy for first ion, spin component: 1
12.472 -6.615 0.051 -0.386 0.070 -0.023 0.146 -0.034
-6.615 3.709 -0.018 0.196 -0.054 0.010 -0.073 0.025
0.051 -0.018 5.785 -0.073 -0.166 -1.896 0.011 0.035
-0.386 0.196 -0.073 5.065 -0.065 0.011 -1.613 0.001
0.070 -0.054 -0.166 -0.065 6.232 0.035 0.001 -2.052
-0.023 0.010 -1.896 0.011 0.035 0.646 -0.001 -0.011
0.146 -0.073 0.011 -1.613 0.001 -0.001 0.540 0.003
-0.034 0.025 0.035 0.001 -2.052 -0.011 0.003 0.705
------------------------ 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 1306.45204 2578.36675 1402.35368 -186.26501 693.06566 -308.10617
Hartree 2707.07628 3900.65958 2670.88442 -76.63116 633.88086 -168.03792
E(xc) -410.49699 -410.43211 -410.24862 -0.22155 0.33137 -0.27640
Local -5134.31591 -7584.26605 -5173.11826 246.69436 -1323.81357 457.45994
n-local -198.44560 -194.47253 -195.48428 -4.73137 -2.79077 -5.88523
augment 39.15569 37.86015 37.77104 1.40998 0.32673 1.77357
Kinetic 1665.04248 1647.59096 1643.03017 21.35405 -2.33324 23.12405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4619539 -7.6231910 -7.7417900 1.6093100 -1.3329545 0.0518368
in kB -6.2766438 -5.6544925 -5.7424631 1.1937037 -0.9887173 0.0384499
external PRESSURE = -5.8911998 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
-----------------------------------------------------------------------------------------------
0.431E+02 0.847E+02 0.537E+02 -.433E+02 -.838E+02 -.563E+02 0.266E+00 -.740E+00 0.281E+01 0.697E-04 0.153E-03 0.208E-03
-.765E+01 -.824E+01 -.833E+02 0.750E+01 0.721E+01 0.825E+02 0.385E+00 0.889E+00 0.532E+00 -.327E-04 0.864E-04 -.203E-03
-.122E+03 0.246E+03 -.104E+03 0.153E+03 -.264E+03 0.108E+03 -.309E+02 0.188E+02 -.434E+01 0.160E-03 -.209E-03 0.651E-04
0.165E+03 -.151E+03 0.308E+02 -.184E+03 0.140E+03 -.529E+02 0.188E+02 0.102E+02 0.221E+02 -.176E-03 0.199E-04 -.134E-03
-.121E+03 -.810E+02 -.289E+03 0.145E+03 0.102E+03 0.302E+03 -.243E+02 -.212E+02 -.127E+02 -.117E-03 0.827E-04 0.320E-04
-.294E+03 0.312E+02 -.142E+03 0.313E+03 -.534E+02 0.161E+03 -.202E+02 0.222E+02 -.186E+02 0.231E-03 0.391E-04 -.125E-03
-.101E+03 -.167E+03 0.141E+03 0.116E+03 0.189E+03 -.119E+03 -.149E+02 -.221E+02 -.221E+02 0.851E-04 -.525E-04 0.333E-03
0.573E+02 0.311E+03 0.170E+03 -.791E+02 -.337E+03 -.185E+03 0.217E+02 0.265E+02 0.151E+02 0.327E-03 -.206E-03 0.127E-03
0.270E+03 0.206E+03 0.124E+03 -.286E+03 -.237E+03 -.132E+03 0.158E+02 0.303E+02 0.779E+01 -.273E-03 0.131E-03 0.493E-04
0.429E+02 -.224E+03 -.752E+02 -.431E+02 0.231E+03 0.771E+02 0.239E+00 -.668E+01 -.200E+01 -.532E-04 0.101E-03 -.532E-04
0.914E+02 0.947E+02 -.216E+03 -.952E+02 -.989E+02 0.220E+03 0.390E+01 0.419E+01 -.380E+01 -.194E-03 -.663E-04 0.104E-03
-.184E+03 -.137E+03 0.115E+03 0.186E+03 0.140E+03 -.121E+03 -.197E+01 -.348E+01 0.564E+01 0.249E-04 -.698E-04 0.122E-03
-.235E+02 -.713E+02 0.275E+03 0.236E+02 0.724E+02 -.282E+03 -.430E-01 -.109E+01 0.667E+01 0.615E-04 -.253E-04 0.162E-03
-.210E+03 0.135E+03 0.519E+02 0.217E+03 -.136E+03 -.512E+02 -.681E+01 0.109E+01 -.696E+00 0.404E-03 -.122E-03 0.677E-04
0.222E+03 -.105E+03 0.392E+02 -.226E+03 0.111E+03 -.373E+02 0.384E+01 -.611E+01 -.186E+01 -.216E-03 0.100E-03 0.607E-04
0.642E+02 -.410E+02 -.410E+02 -.688E+02 0.421E+02 0.434E+02 0.479E+01 -.122E+01 -.249E+01 -.201E-04 0.362E-04 0.383E-05
-.412E+02 -.501E+02 -.556E+02 0.451E+02 0.511E+02 0.590E+02 -.404E+01 -.117E+01 -.355E+01 0.217E-05 0.517E-04 0.390E-05
0.163E+01 -.646E+02 0.414E+02 -.111E+01 0.679E+02 -.458E+02 -.505E+00 -.323E+01 0.455E+01 -.512E-05 0.509E-04 -.137E-04
-.585E+01 0.757E+02 -.321E+02 0.705E+01 -.810E+02 0.313E+02 -.136E+01 0.537E+01 0.932E+00 -.237E-04 0.219E-05 0.222E-05
-.309E+01 -.386E+01 -.870E+02 0.417E+01 0.505E+01 0.924E+02 -.110E+01 -.123E+01 -.541E+01 -.243E-04 -.332E-06 -.161E-04
0.777E+02 0.272E+01 -.311E+02 -.829E+02 -.200E+01 0.302E+02 0.539E+01 -.705E+00 0.824E+00 -.147E-04 0.833E-05 0.168E-06
-.863E+02 0.218E+01 0.250E+02 0.915E+02 -.401E+01 -.264E+02 -.515E+01 0.192E+01 0.129E+01 -.204E-04 -.518E-05 0.259E-04
-.454E+01 -.288E+02 0.649E+02 0.138E+01 0.282E+02 -.691E+02 0.332E+01 0.587E+00 0.443E+01 0.230E-04 0.556E-05 0.399E-04
-.386E+02 -.806E+02 -.262E+01 0.391E+02 0.859E+02 0.391E+01 -.386E+00 -.530E+01 -.155E+01 -.112E-04 -.306E-04 0.391E-05
-.657E+02 -.188E+02 0.621E+02 0.710E+02 0.196E+02 -.641E+02 -.527E+01 -.688E+00 0.191E+01 0.561E-04 -.382E-05 0.324E-05
0.220E+02 0.387E+02 0.796E+02 -.242E+02 -.431E+02 -.823E+02 0.220E+01 0.441E+01 0.270E+01 -.600E-05 -.358E-04 -.384E-05
0.312E+02 -.640E+02 0.571E+02 -.342E+02 0.686E+02 -.584E+02 0.304E+01 -.454E+01 0.134E+01 -.147E-04 0.378E-04 0.862E-05
-.491E+02 0.467E+02 0.638E+02 0.511E+02 -.492E+02 -.684E+02 -.211E+01 0.245E+01 0.463E+01 0.235E-04 0.144E-05 0.479E-04
-.735E+02 -.227E+02 0.938E+01 0.761E+02 0.277E+02 -.881E+01 -.260E+01 -.498E+01 -.615E+00 0.202E-04 -.511E-04 0.178E-05
-.443E+02 0.583E+02 -.420E+02 0.455E+02 -.615E+02 0.465E+02 -.131E+01 0.305E+01 -.458E+01 0.294E-05 0.613E-06 -.297E-04
0.371E+02 -.445E+02 -.385E+02 -.354E+02 0.472E+02 0.433E+02 -.165E+01 -.273E+01 -.484E+01 -.438E-04 -.989E-05 -.191E-04
0.359E+02 -.551E+02 0.619E+02 -.355E+02 0.586E+02 -.663E+02 -.338E+00 -.356E+01 0.429E+01 -.407E-04 -.283E-04 0.601E-04
0.877E+02 0.800E+01 0.156E+01 -.932E+02 -.963E+01 -.981E+00 0.549E+01 0.150E+01 -.570E+00 0.766E-05 0.224E-04 0.201E-05
0.202E+02 0.108E+02 0.447E+01 -.219E+02 -.134E+02 -.857E+01 0.168E+01 0.251E+01 0.406E+01 0.429E-04 -.289E-04 0.116E-04
0.436E+01 -.597E+01 -.317E+02 -.266E+01 0.855E+01 0.358E+02 -.167E+01 -.256E+01 -.404E+01 0.267E-04 -.414E-04 -.915E-05
0.208E+03 0.341E+02 -.190E+03 -.238E+03 -.293E+02 0.199E+03 0.306E+02 -.463E+01 -.973E+01 -.333E-05 -.117E-03 -.136E-03
-----------------------------------------------------------------------------------------------
0.514E+01 -.380E+02 0.118E+02 0.199E-12 -.131E-12 0.256E-12 -.512E+01 0.380E+02 -.118E+02 0.280E-03 -.175E-03 0.803E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.41435 3.93047 4.75272 0.058323 0.117832 0.131249
5.16430 6.24979 7.92070 0.231345 -0.139659 -0.222410
4.94907 4.10787 6.35506 0.106804 0.406060 0.060575
4.29613 7.56802 7.45974 0.090155 0.042266 0.009983
5.23100 6.18238 9.56084 -0.137477 -0.204042 -0.076008
6.71610 6.21430 7.35395 -0.501186 0.113580 0.383128
5.09478 5.21041 3.97332 0.038513 0.148051 0.120585
5.09541 2.53927 4.21464 -0.090712 0.013554 0.155597
2.79351 3.95148 4.60786 -0.034676 -0.120673 -0.053928
4.30142 8.92895 7.91389 0.004748 -0.105183 -0.048815
4.39392 5.33246 10.35628 0.127511 -0.016584 0.164027
7.15896 6.98586 6.23855 0.044467 0.069524 -0.002581
5.06127 5.36018 2.55107 -0.002835 0.027012 -0.025694
6.52969 2.41734 4.35580 -0.000143 -0.038624 -0.052613
2.01345 5.15194 4.81285 -0.003946 -0.050520 -0.008233
3.34041 9.16646 8.41161 0.168876 -0.115728 -0.106725
5.12392 9.14966 8.62445 -0.130140 -0.127156 -0.165902
4.40452 9.56904 7.02054 0.015200 0.048948 0.168629
4.65829 4.27790 10.17183 -0.165780 0.006876 0.065338
4.60678 5.57206 11.40877 -0.026370 -0.035155 -0.002718
3.30971 5.48489 10.17731 0.249939 0.010098 -0.106489
8.16251 6.61574 5.98331 0.010286 0.079290 -0.100170
6.49113 6.87543 5.35916 0.165084 0.060666 0.209907
7.23194 8.04540 6.54302 0.036720 -0.003409 -0.255128
6.08940 5.49430 2.18274 0.006907 0.045547 -0.005506
4.62514 4.48716 2.03965 -0.021931 -0.053539 0.029019
4.46505 6.24840 2.29154 0.024420 0.030613 -0.004054
6.93484 1.93707 3.45189 -0.108282 -0.059626 0.055969
7.01781 3.39781 4.47185 -0.029039 0.063135 -0.040648
6.77829 1.81778 5.24487 -0.097791 -0.081362 -0.056973
2.33103 5.67403 5.72633 0.021121 -0.033642 0.047015
2.09148 5.84147 3.95713 0.120920 -0.095749 -0.082753
0.96259 4.85627 4.91684 -0.028170 -0.130173 0.012910
2.80341 0.07618 7.94384 -0.018181 -0.024894 -0.045295
3.05186 0.45131 8.54326 0.019754 0.027455 0.042680
4.19205 4.92706 7.18581 -0.144435 0.125214 -0.193967
-----------------------------------------------------------------------------------
total drift: 0.016922 -0.020953 -0.000524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -195.6210985885 eV
energy without entropy= -195.5750654462 energy(sigma->0) = -195.60575421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.640 0.966 0.467 2.073
2 0.649 0.962 0.430 2.041
3 1.258 2.852 0.018 4.128
4 1.235 2.939 0.011 4.185
5 1.240 2.932 0.012 4.184
6 1.240 2.930 0.012 4.183
7 1.239 2.938 0.012 4.189
8 1.241 2.923 0.012 4.177
9 1.237 2.933 0.012 4.182
10 0.665 1.436 0.039 2.140
11 0.666 1.442 0.039 2.148
12 0.667 1.445 0.040 2.153
13 0.667 1.449 0.040 2.155
14 0.667 1.444 0.038 2.149
15 0.668 1.445 0.038 2.151
16 0.165 0.002 0.000 0.167
17 0.165 0.002 0.000 0.167
18 0.166 0.002 0.000 0.168
19 0.166 0.002 0.000 0.169
20 0.167 0.002 0.000 0.169
21 0.165 0.002 0.000 0.167
22 0.167 0.002 0.000 0.169
23 0.164 0.002 0.000 0.166
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 0.169
29 0.166 0.002 0.000 0.168
30 0.166 0.002 0.000 0.168
31 0.165 0.002 0.000 0.167
32 0.167 0.002 0.000 0.169
33 0.167 0.002 0.000 0.169
34 0.157 0.001 0.000 0.158
35 0.157 0.001 0.000 0.158
36 1.042 1.918 0.024 2.984
--------------------------------------------------
tot 18.32 33.00 1.25 52.57
total amount of memory used by VASP MPI-rank0 155968. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4013. 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): 151.591
User time (sec): 136.058
System time (sec): 15.533
Elapsed time (sec): 155.364
Maximum memory used (kb): 764256.
Average memory used (kb): N/A
Minor page faults: 167184
Major page faults: 0
Voluntary context switches: 5431