vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.09.01 13:24:04
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.371 0.379 0.334- 3 1.63 9 1.63 8 1.64 7 1.64
2 0.452 0.527 0.494- 3 1.61 5 1.62 6 1.62 4 1.67
3 0.412 0.426 0.430- 2 1.61 1 1.63
4 0.365 0.631 0.470- 10 1.36 2 1.67
5 0.448 0.491 0.598- 11 1.43 2 1.62
6 0.579 0.569 0.478- 12 1.43 2 1.62
7 0.423 0.467 0.261- 13 1.43 1 1.64
8 0.417 0.252 0.318- 14 1.42 1 1.64
9 0.236 0.367 0.327- 15 1.43 1 1.63
10 0.375 0.732 0.510- 18 1.09 17 1.10 4 1.36
11 0.356 0.442 0.644- 21 1.10 19 1.10 20 1.10 5 1.43
12 0.622 0.614 0.397- 22 1.10 23 1.10 24 1.11 6 1.43
13 0.403 0.457 0.167- 26 1.10 25 1.10 27 1.10 7 1.43
14 0.531 0.222 0.326- 28 1.10 30 1.10 29 1.11 8 1.42
15 0.158 0.457 0.338- 33 1.10 31 1.11 32 1.11 9 1.43
16 0.277 0.771 0.590- 36 1.06
17 0.434 0.740 0.565- 10 1.10
18 0.350 0.804 0.470- 10 1.09
19 0.382 0.361 0.672- 11 1.10
20 0.331 0.498 0.699- 11 1.10
21 0.285 0.429 0.600- 11 1.10
22 0.711 0.592 0.392- 12 1.10
23 0.578 0.581 0.338- 12 1.10
24 0.615 0.706 0.397- 12 1.11
25 0.480 0.478 0.131- 13 1.10
26 0.377 0.372 0.148- 13 1.10
27 0.338 0.516 0.146- 13 1.10
28 0.549 0.158 0.276- 14 1.10
29 0.586 0.295 0.314- 14 1.11
30 0.548 0.189 0.393- 14 1.10
31 0.170 0.500 0.402- 15 1.11
32 0.167 0.519 0.284- 15 1.11
33 0.073 0.422 0.335- 15 1.10
34 0.204 0.884 0.574- 36 1.02
35 0.275 0.869 0.670- 36 1.01
36 0.228 0.831 0.624- 35 1.01 34 1.02 16 1.06
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)
0.370951730 0.379023890 0.334016090
0.451980640 0.526944150 0.494100090
0.411642730 0.426275830 0.430419500
0.364519700 0.630682580 0.470330070
0.448442450 0.491440890 0.598318970
0.579184930 0.568538100 0.478497060
0.422619520 0.466648650 0.260539230
0.416776010 0.251870900 0.317903410
0.235959580 0.366626780 0.326785470
0.374507990 0.732341930 0.509698450
0.356288750 0.442435950 0.644205680
0.621930940 0.614035090 0.397061870
0.403057030 0.457268510 0.166899120
0.531282510 0.222250960 0.325646210
0.158489010 0.456538080 0.337708440
0.277180270 0.770829450 0.590201920
0.434210290 0.740496350 0.564965180
0.350089070 0.803911570 0.469548730
0.381907120 0.361293750 0.671983160
0.330911380 0.497972930 0.699169410
0.284514220 0.429275870 0.599639990
0.710878830 0.591932570 0.392082970
0.577803900 0.580694760 0.338212430
0.614519000 0.705865490 0.396929490
0.480469260 0.477562470 0.130874660
0.377210010 0.372374250 0.148293060
0.337590140 0.516258410 0.145985130
0.548807220 0.157721170 0.275552420
0.586138300 0.294643910 0.313514120
0.547979630 0.188843600 0.392911320
0.169666380 0.499575240 0.402313230
0.166969920 0.519056510 0.283919800
0.073446870 0.421982450 0.335197540
0.203782120 0.883702580 0.574006180
0.274559750 0.869217480 0.670239790
0.228148910 0.830996430 0.623503290
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)
0.37095173 0.37902389 0.33401609
0.45198064 0.52694415 0.49410009
0.41164273 0.42627583 0.43041950
0.36451970 0.63068258 0.47033007
0.44844245 0.49144089 0.59831897
0.57918493 0.56853810 0.47849706
0.42261952 0.46664865 0.26053923
0.41677601 0.25187090 0.31790341
0.23595958 0.36662678 0.32678547
0.37450799 0.73234193 0.50969845
0.35628875 0.44243595 0.64420568
0.62193094 0.61403509 0.39706187
0.40305703 0.45726851 0.16689912
0.53128251 0.22225096 0.32564621
0.15848901 0.45653808 0.33770844
0.27718027 0.77082945 0.59020192
0.43421029 0.74049635 0.56496518
0.35008907 0.80391157 0.46954873
0.38190712 0.36129375 0.67198316
0.33091138 0.49797293 0.69916941
0.28451422 0.42927587 0.59963999
0.71087883 0.59193257 0.39208297
0.57780390 0.58069476 0.33821243
0.61451900 0.70586549 0.39692949
0.48046926 0.47756247 0.13087466
0.37721001 0.37237425 0.14829306
0.33759014 0.51625841 0.14598513
0.54880722 0.15772117 0.27555242
0.58613830 0.29464391 0.31351412
0.54797963 0.18884360 0.39291132
0.16966638 0.49957524 0.40231323
0.16696992 0.51905651 0.28391980
0.07344687 0.42198245 0.33519754
0.20378212 0.88370258 0.57400618
0.27455975 0.86921748 0.67023979
0.22814891 0.83099643 0.62350329
position of ions in cartesian coordinates (Angst):
4.45142076 4.54828668 5.01024135
5.42376768 6.32332980 7.41150135
4.93971276 5.11530996 6.45629250
4.37423640 7.56819096 7.05495105
5.38130940 5.89729068 8.97478455
6.95021916 6.82245720 7.17745590
5.07143424 5.59978380 3.90808845
5.00131212 3.02245080 4.76855115
2.83151496 4.39952136 4.90178205
4.49409588 8.78810316 7.64547675
4.27546500 5.30923140 9.66308520
7.46317128 7.36842108 5.95592805
4.83668436 5.48722212 2.50348680
6.37539012 2.66701152 4.88469315
1.90186812 5.47845696 5.06562660
3.32616324 9.24995340 8.85302880
5.21052348 8.88595620 8.47447770
4.20106884 9.64693884 7.04323095
4.58288544 4.33552500 10.07974740
3.97093656 5.97567516 10.48754115
3.41417064 5.15131044 8.99459985
8.53054596 7.10319084 5.88124455
6.93364680 6.96833712 5.07318645
7.37422800 8.47038588 5.95394235
5.76563112 5.73074964 1.96311990
4.52652012 4.46849100 2.22439590
4.05108168 6.19510092 2.18977695
6.58568664 1.89265404 4.13328630
7.03365960 3.53572692 4.70271180
6.57575556 2.26612320 5.89366980
2.03599656 5.99490288 6.03469845
2.00363904 6.22867812 4.25879700
0.88136244 5.06378940 5.02796310
2.44538544 10.60443096 8.61009270
3.29471700 10.43060976 10.05359685
2.73778692 9.97195716 9.35254935
--------------------------------------------------------------------------------------------------------
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 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. 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 2426
Maximum index for augmentation-charges 1098 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.7882181E+03 (-0.2878182E+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 = 5229.68430809
-Hartree energ DENC = -8796.15440371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.34157787
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.02615210
eigenvalues EBANDS = -630.34534860
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.21810580 eV
energy without entropy = 788.19195370 energy(sigma->0) = 788.20938843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.7539914E+03 (-0.7165844E+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 = 5229.68430809
-Hartree energ DENC = -8796.15440371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.34157787
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = 0.00404279
eigenvalues EBANDS = -1384.31462363
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.22672147 eV
energy without entropy = 34.22267868 energy(sigma->0) = 34.22537387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2404710E+03 (-0.2394660E+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 = 5229.68430809
-Hartree energ DENC = -8796.15440371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.34157787
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05135586
eigenvalues EBANDS = -1624.73023565
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.24428921 eV
energy without entropy = -206.19293335 energy(sigma->0) = -206.22717059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1370103E+02 (-0.1364684E+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 = 5229.68430809
-Hartree energ DENC = -8796.15440371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.34157787
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05640043
eigenvalues EBANDS = -1638.42622393
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.94532205 eV
energy without entropy = -219.88892162 energy(sigma->0) = -219.92652191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3276015E+00 (-0.3273511E+00)
number of electron 99.0000045 magnetization
augmentation part 6.4601564 magnetization
Broyden mixing:
rms(total) = 0.28907E+01 rms(broyden)= 0.28873E+01
rms(prec ) = 0.32474E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -8796.15440371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.34157787
PAW double counting = 3500.83949608 -3483.02860171
entropy T*S EENTRO = -0.05641883
eigenvalues EBANDS = -1638.75380704
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.27292356 eV
energy without entropy = -220.21650473 energy(sigma->0) = -220.25411728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1809693E+02 (-0.5125687E+01)
number of electron 99.0000042 magnetization
augmentation part 5.5799368 magnetization
Broyden mixing:
rms(total) = 0.14111E+01 rms(broyden)= 0.14106E+01
rms(prec ) = 0.15212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9007.95948837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63943283
PAW double counting = 5580.73447100 -5565.73073067
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -1418.34249460
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.17599468 eV
energy without entropy = -202.11957601 energy(sigma->0) = -202.15718845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2301904E+01 (-0.4851970E+00)
number of electron 99.0000040 magnetization
augmentation part 5.4539491 magnetization
Broyden mixing:
rms(total) = 0.65474E+00 rms(broyden)= 0.65462E+00
rms(prec ) = 0.71329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
1.2112 1.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9094.27729131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67023925
PAW double counting = 7859.83253540 -7845.20921731
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1334.37317156
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.87409060 eV
energy without entropy = -199.81767174 energy(sigma->0) = -199.85528431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6789086E+00 (-0.1316887E+00)
number of electron 99.0000041 magnetization
augmentation part 5.5066058 magnetization
Broyden mixing:
rms(total) = 0.14762E+00 rms(broyden)= 0.14755E+00
rms(prec ) = 0.19234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
2.2283 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9142.99019521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48482849
PAW double counting = 9449.75259448 -9435.15807314
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1287.76715154
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.19518201 eV
energy without entropy = -199.13876313 energy(sigma->0) = -199.17637571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1016435E+00 (-0.1827854E-01)
number of electron 99.0000040 magnetization
augmentation part 5.4723888 magnetization
Broyden mixing:
rms(total) = 0.68726E-01 rms(broyden)= 0.68684E-01
rms(prec ) = 0.10463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
2.2347 1.9260 1.0423 1.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9167.04197501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56215563
PAW double counting = 9707.18473046 -9692.70032731
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1264.58093720
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.09353851 eV
energy without entropy = -199.03711964 energy(sigma->0) = -199.07473222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2192012E-01 (-0.9437846E-02)
number of electron 99.0000040 magnetization
augmentation part 5.4592821 magnetization
Broyden mixing:
rms(total) = 0.45559E-01 rms(broyden)= 0.45524E-01
rms(prec ) = 0.70956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
2.0781 1.9309 0.9972 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9181.48964211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91793500
PAW double counting = 9698.42754584 -9683.91695508
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1250.49331695
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.07161839 eV
energy without entropy = -199.01519951 energy(sigma->0) = -199.05281210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1090063E-02 (-0.1663473E-02)
number of electron 99.0000040 magnetization
augmentation part 5.4664908 magnetization
Broyden mixing:
rms(total) = 0.23756E-01 rms(broyden)= 0.23750E-01
rms(prec ) = 0.51587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
2.2337 2.0986 1.2919 1.2919 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9184.03290948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88641087
PAW double counting = 9665.62432906 -9651.09488867
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1247.93628503
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.07052833 eV
energy without entropy = -199.01410945 energy(sigma->0) = -199.05172203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2623997E-02 (-0.2469489E-02)
number of electron 99.0000040 magnetization
augmentation part 5.4732051 magnetization
Broyden mixing:
rms(total) = 0.24243E-01 rms(broyden)= 0.24232E-01
rms(prec ) = 0.36367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
2.8714 2.4994 1.3819 0.9953 0.9953 0.9938 0.9938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9196.66448319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07724728
PAW double counting = 9663.67384812 -9649.12463741
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1235.51794201
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.07315232 eV
energy without entropy = -199.01673344 energy(sigma->0) = -199.05434603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3432703E-02 (-0.7451981E-03)
number of electron 99.0000040 magnetization
augmentation part 5.4653450 magnetization
Broyden mixing:
rms(total) = 0.11571E-01 rms(broyden)= 0.11560E-01
rms(prec ) = 0.19796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
3.6369 2.3750 1.4781 1.4781 1.0849 1.0849 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9203.13067834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17246846
PAW double counting = 9634.82184393 -9620.27811906
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1229.14491492
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.07658503 eV
energy without entropy = -199.02016615 energy(sigma->0) = -199.05777873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.8664994E-02 (-0.6260646E-03)
number of electron 99.0000040 magnetization
augmentation part 5.4617628 magnetization
Broyden mixing:
rms(total) = 0.94602E-02 rms(broyden)= 0.94475E-02
rms(prec ) = 0.13564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7482
4.5208 2.5623 2.3361 1.0413 1.0413 1.3070 0.9993 0.9993 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9207.58146839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20983926
PAW double counting = 9638.66857784 -9624.11515588
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1224.74985775
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.08525002 eV
energy without entropy = -199.02883115 energy(sigma->0) = -199.06644373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.5425692E-02 (-0.1184036E-03)
number of electron 99.0000040 magnetization
augmentation part 5.4621923 magnetization
Broyden mixing:
rms(total) = 0.53387E-02 rms(broyden)= 0.53370E-02
rms(prec ) = 0.78086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7827
5.3468 2.6262 2.3602 1.4317 1.0856 1.0856 1.0166 1.0166 0.9372 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9209.32103139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20184257
PAW double counting = 9643.21670363 -9628.66033777
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1223.01066766
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.09067571 eV
energy without entropy = -199.03425684 energy(sigma->0) = -199.07186942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3646524E-02 (-0.5750660E-04)
number of electron 99.0000040 magnetization
augmentation part 5.4634532 magnetization
Broyden mixing:
rms(total) = 0.20200E-02 rms(broyden)= 0.20167E-02
rms(prec ) = 0.41975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
6.0565 2.9427 2.2633 1.9266 1.0960 1.0960 1.1550 1.0571 1.0571 0.9088
0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9209.84502583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19017464
PAW double counting = 9646.06994995 -9631.51403771
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1222.47819819
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.09432224 eV
energy without entropy = -199.03790336 energy(sigma->0) = -199.07551595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3675811E-02 (-0.3274431E-04)
number of electron 99.0000040 magnetization
augmentation part 5.4640012 magnetization
Broyden mixing:
rms(total) = 0.19706E-02 rms(broyden)= 0.19698E-02
rms(prec ) = 0.29700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8831
6.6230 3.1869 2.3605 2.1325 1.0909 1.0909 1.3148 1.0014 1.0014 0.9710
0.9710 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9210.01887017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17733392
PAW double counting = 9647.10132073 -9632.54657637
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1222.29402107
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.09799805 eV
energy without entropy = -199.04157917 energy(sigma->0) = -199.07919176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1165212E-02 (-0.7765872E-05)
number of electron 99.0000040 magnetization
augmentation part 5.4638426 magnetization
Broyden mixing:
rms(total) = 0.15378E-02 rms(broyden)= 0.15377E-02
rms(prec ) = 0.21825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9651
7.0449 3.7018 2.4267 2.4267 1.5497 1.1037 1.1037 1.2377 1.0698 1.0698
0.9649 0.9649 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9210.17695899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17835154
PAW double counting = 9647.91207764 -9633.35760672
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1222.13784164
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.09916326 eV
energy without entropy = -199.04274439 energy(sigma->0) = -199.08035697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1025802E-02 (-0.1389707E-04)
number of electron 99.0000040 magnetization
augmentation part 5.4633357 magnetization
Broyden mixing:
rms(total) = 0.58774E-03 rms(broyden)= 0.58661E-03
rms(prec ) = 0.93747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0095
7.3077 4.5540 2.5449 2.5449 1.8753 1.1042 1.1042 1.0797 1.0797 1.0338
1.0338 0.8905 0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9210.21952207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17805810
PAW double counting = 9646.30774123 -9631.75277053
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1222.09651070
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.10018906 eV
energy without entropy = -199.04377019 energy(sigma->0) = -199.08138277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2135353E-03 (-0.1322088E-05)
number of electron 99.0000040 magnetization
augmentation part 5.4633488 magnetization
Broyden mixing:
rms(total) = 0.36031E-03 rms(broyden)= 0.36020E-03
rms(prec ) = 0.60440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0519
7.7655 5.0319 2.7042 2.5709 2.0139 1.1098 1.1098 1.3107 1.1974 1.1974
0.8793 0.9497 0.9497 0.9941 0.9941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9210.27023286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17883440
PAW double counting = 9646.31965610 -9631.76449159
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -1222.04698357
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.10040260 eV
energy without entropy = -199.04398372 energy(sigma->0) = -199.08159631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1699356E-03 (-0.1285752E-05)
number of electron 99.0000040 magnetization
augmentation part 5.4633556 magnetization
Broyden mixing:
rms(total) = 0.35397E-03 rms(broyden)= 0.35385E-03
rms(prec ) = 0.47664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0500
7.8423 5.4832 2.9246 2.4990 2.0163 1.6338 1.1657 1.1657 1.0726 1.0726
1.0265 1.0265 0.8897 1.0179 0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9210.28529145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17875152
PAW double counting = 9646.15796082 -9631.60280017
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1222.03200816
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.10057253 eV
energy without entropy = -199.04415366 energy(sigma->0) = -199.08176624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5727440E-04 (-0.3295559E-06)
number of electron 99.0000040 magnetization
augmentation part 5.4633569 magnetization
Broyden mixing:
rms(total) = 0.25074E-03 rms(broyden)= 0.25072E-03
rms(prec ) = 0.33410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0964
8.1097 5.6461 2.9355 2.6562 2.5091 1.7576 1.4318 1.1047 1.1047 1.2434
1.2434 1.0288 1.0288 1.0598 0.8785 0.9502 0.9502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9210.29958163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17877674
PAW double counting = 9646.19985152 -9631.64478889
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1222.01770246
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.10062981 eV
energy without entropy = -199.04421093 energy(sigma->0) = -199.08182352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5559188E-04 (-0.6710396E-06)
number of electron 99.0000040 magnetization
augmentation part 5.4634252 magnetization
Broyden mixing:
rms(total) = 0.22075E-03 rms(broyden)= 0.22051E-03
rms(prec ) = 0.25843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0950
8.3513 5.9439 3.5995 2.6620 2.4070 1.9263 1.1924 1.1924 1.0977 1.0977
1.2086 1.2086 1.0226 1.0226 0.9631 0.9631 0.9624 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9210.31034905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17837494
PAW double counting = 9646.45792033 -9631.90294138
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1222.00650515
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.10068540 eV
energy without entropy = -199.04426652 energy(sigma->0) = -199.08187911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7223173E-05 (-0.1396388E-06)
number of electron 99.0000040 magnetization
augmentation part 5.4634252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.07006205
Ewald energy TEWEN = 5229.68430809
-Hartree energ DENC = -9210.30987986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17827495
PAW double counting = 9646.35280397 -9631.79780784
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -1222.00689876
atomic energy EATOM = 4628.78486365
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.10069262 eV
energy without entropy = -199.04427375 energy(sigma->0) = -199.08188633
--------------------------------------------------------------------------------------------------------
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 -93.7879 2 -93.9310 3 -80.2236 4 -80.6801 5 -79.9772
6 -79.9200 7 -79.9516 8 -79.8157 9 -79.8932 10 -59.0316
11 -59.1139 12 -59.0028 13 -59.1316 14 -59.0479 15 -59.0696
16 -41.5116 17 -41.5160 18 -41.5455 19 -41.3016 20 -41.2829
21 -41.4258 22 -41.2488 23 -41.2039 24 -41.1969 25 -41.3856
26 -41.4330 27 -41.3638 28 -41.3081 29 -41.3564 30 -41.2285
31 -41.2389 32 -41.2856 33 -41.2941 34 -42.1947 35 -42.3583
36 -71.6264
E-fermi : -2.6464 XC(G=0): -1.9310 alpha+bet : -1.0390
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7562 2.00000
2 -25.2549 2.00000
3 -24.8208 2.00000
4 -24.4538 2.00000
5 -24.4195 2.00000
6 -24.3886 2.00000
7 -24.0734 2.00000
8 -19.9438 2.00000
9 -16.7861 2.00000
10 -16.6280 2.00000
11 -16.2719 2.00000
12 -16.0166 2.00000
13 -15.9679 2.00000
14 -15.7082 2.00000
15 -13.5696 2.00000
16 -12.5014 2.00000
17 -11.7707 2.00000
18 -11.7094 2.00000
19 -11.4993 2.00000
20 -11.2586 2.00000
21 -11.2006 2.00000
22 -10.8624 2.00000
23 -10.4812 2.00000
24 -10.3889 2.00000
25 -10.3712 2.00000
26 -10.2776 2.00000
27 -10.2083 2.00000
28 -10.1983 2.00000
29 -10.1031 2.00000
30 -10.0650 2.00000
31 -10.0006 2.00000
32 -9.9070 2.00000
33 -9.8410 2.00000
34 -9.8011 2.00000
35 -8.6972 2.00000
36 -8.2511 2.00000
37 -8.1993 2.00000
38 -7.6084 2.00000
39 -7.4469 2.00000
40 -6.9363 2.00000
41 -6.8394 2.00000
42 -6.7299 2.00000
43 -6.6902 2.00000
44 -6.4394 2.00000
45 -6.2889 2.00000
46 -6.2384 2.00000
47 -6.0180 2.00000
48 -5.8122 2.00000
49 -4.9859 2.00000
50 -2.6466 1.00198
51 -0.3338 -0.00000
52 0.1959 -0.00000
53 0.3517 -0.00000
54 0.4701 -0.00000
55 0.5263 -0.00000
56 0.6584 -0.00000
57 0.7922 -0.00000
58 0.9776 -0.00000
59 1.1283 -0.00000
60 1.2697 -0.00000
61 1.3203 -0.00000
62 1.3555 -0.00000
63 1.4255 -0.00000
64 1.5346 -0.00000
65 1.5597 -0.00000
66 1.6890 -0.00000
67 1.7136 -0.00000
68 1.7627 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7560 2.00000
2 -25.2548 2.00000
3 -24.8207 2.00000
4 -24.4537 2.00000
5 -24.4193 2.00000
6 -24.3884 2.00000
7 -24.0734 2.00000
8 -19.9437 2.00000
9 -16.7861 2.00000
10 -16.6279 2.00000
11 -16.2719 2.00000
12 -16.0165 2.00000
13 -15.9678 2.00000
14 -15.7081 2.00000
15 -13.5696 2.00000
16 -12.5013 2.00000
17 -11.7704 2.00000
18 -11.7095 2.00000
19 -11.4992 2.00000
20 -11.2585 2.00000
21 -11.2003 2.00000
22 -10.8623 2.00000
23 -10.4810 2.00000
24 -10.3889 2.00000
25 -10.3713 2.00000
26 -10.2777 2.00000
27 -10.2082 2.00000
28 -10.1980 2.00000
29 -10.1029 2.00000
30 -10.0648 2.00000
31 -10.0007 2.00000
32 -9.9067 2.00000
33 -9.8408 2.00000
34 -9.8008 2.00000
35 -8.6971 2.00000
36 -8.2506 2.00000
37 -8.1989 2.00000
38 -7.6081 2.00000
39 -7.4470 2.00000
40 -6.9358 2.00000
41 -6.8393 2.00000
42 -6.7309 2.00000
43 -6.6898 2.00000
44 -6.4389 2.00000
45 -6.2883 2.00000
46 -6.2383 2.00000
47 -6.0180 2.00000
48 -5.8120 2.00000
49 -4.9856 2.00000
50 -2.6463 0.99948
51 -0.1986 -0.00000
52 0.0264 -0.00000
53 0.3214 -0.00000
54 0.4319 -0.00000
55 0.6091 -0.00000
56 0.6777 -0.00000
57 0.8017 -0.00000
58 0.9086 -0.00000
59 0.9686 -0.00000
60 1.0432 -0.00000
61 1.2869 -0.00000
62 1.3868 -0.00000
63 1.4845 -0.00000
64 1.6106 -0.00000
65 1.6668 -0.00000
66 1.6943 -0.00000
67 1.8206 -0.00000
68 1.8604 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.7560 2.00000
2 -25.2548 2.00000
3 -24.8207 2.00000
4 -24.4537 2.00000
5 -24.4193 2.00000
6 -24.3885 2.00000
7 -24.0734 2.00000
8 -19.9437 2.00000
9 -16.7861 2.00000
10 -16.6279 2.00000
11 -16.2719 2.00000
12 -16.0165 2.00000
13 -15.9678 2.00000
14 -15.7080 2.00000
15 -13.5695 2.00000
16 -12.5014 2.00000
17 -11.7705 2.00000
18 -11.7094 2.00000
19 -11.4992 2.00000
20 -11.2585 2.00000
21 -11.2003 2.00000
22 -10.8624 2.00000
23 -10.4811 2.00000
24 -10.3888 2.00000
25 -10.3711 2.00000
26 -10.2772 2.00000
27 -10.2078 2.00000
28 -10.1983 2.00000
29 -10.1032 2.00000
30 -10.0648 2.00000
31 -10.0003 2.00000
32 -9.9067 2.00000
33 -9.8410 2.00000
34 -9.8011 2.00000
35 -8.6970 2.00000
36 -8.2508 2.00000
37 -8.1992 2.00000
38 -7.6084 2.00000
39 -7.4465 2.00000
40 -6.9363 2.00000
41 -6.8391 2.00000
42 -6.7296 2.00000
43 -6.6902 2.00000
44 -6.4391 2.00000
45 -6.2888 2.00000
46 -6.2386 2.00000
47 -6.0177 2.00000
48 -5.8121 2.00000
49 -4.9857 2.00000
50 -2.6463 0.99964
51 -0.1579 -0.00000
52 -0.0419 -0.00000
53 0.3680 -0.00000
54 0.4618 -0.00000
55 0.5321 -0.00000
56 0.5913 -0.00000
57 0.8460 -0.00000
58 0.9285 -0.00000
59 0.9662 -0.00000
60 1.1271 -0.00000
61 1.1994 -0.00000
62 1.5327 -0.00000
63 1.5403 -0.00000
64 1.6072 -0.00000
65 1.6698 -0.00000
66 1.7764 -0.00000
67 1.8311 -0.00000
68 1.9077 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.7560 2.00000
2 -25.2547 2.00000
3 -24.8206 2.00000
4 -24.4537 2.00000
5 -24.4193 2.00000
6 -24.3884 2.00000
7 -24.0733 2.00000
8 -19.9437 2.00000
9 -16.7861 2.00000
10 -16.6278 2.00000
11 -16.2718 2.00000
12 -16.0165 2.00000
13 -15.9678 2.00000
14 -15.7080 2.00000
15 -13.5695 2.00000
16 -12.5012 2.00000
17 -11.7704 2.00000
18 -11.7094 2.00000
19 -11.4991 2.00000
20 -11.2584 2.00000
21 -11.2001 2.00000
22 -10.8624 2.00000
23 -10.4809 2.00000
24 -10.3888 2.00000
25 -10.3711 2.00000
26 -10.2774 2.00000
27 -10.2079 2.00000
28 -10.1981 2.00000
29 -10.1031 2.00000
30 -10.0647 2.00000
31 -10.0004 2.00000
32 -9.9066 2.00000
33 -9.8408 2.00000
34 -9.8009 2.00000
35 -8.6970 2.00000
36 -8.2504 2.00000
37 -8.1988 2.00000
38 -7.6080 2.00000
39 -7.4468 2.00000
40 -6.9359 2.00000
41 -6.8389 2.00000
42 -6.7306 2.00000
43 -6.6898 2.00000
44 -6.4386 2.00000
45 -6.2881 2.00000
46 -6.2381 2.00000
47 -6.0177 2.00000
48 -5.8118 2.00000
49 -4.9856 2.00000
50 -2.6463 0.99889
51 -0.0148 -0.00000
52 0.0548 -0.00000
53 0.1610 -0.00000
54 0.3593 -0.00000
55 0.4552 -0.00000
56 0.6165 -0.00000
57 0.7317 -0.00000
58 0.8678 -0.00000
59 1.0644 -0.00000
60 1.1354 -0.00000
61 1.1675 -0.00000
62 1.3770 -0.00000
63 1.5190 -0.00000
64 1.5802 -0.00000
65 1.7242 -0.00000
66 1.8223 -0.00000
67 1.8643 -0.00000
68 1.9386 -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
19.631 27.396 0.001 0.005 0.001 0.002 0.010 0.001
27.396 38.238 0.001 0.008 0.001 0.002 0.014 0.002
0.001 0.001 4.350 0.001 0.001 8.115 0.002 0.002
0.005 0.008 0.001 4.350 0.001 0.002 8.115 0.001
0.001 0.001 0.001 0.001 4.350 0.002 0.001 8.115
0.002 0.002 8.115 0.002 0.002 15.150 0.003 0.004
0.010 0.014 0.002 8.115 0.001 0.003 15.149 0.003
0.001 0.002 0.002 0.001 8.115 0.004 0.003 15.149
total augmentation occupancy for first ion, spin component: 1
13.155 -6.998 -0.015 0.202 0.003 0.011 -0.066 0.000
-6.998 3.893 0.015 -0.164 -0.007 -0.008 0.045 0.000
-0.015 0.015 6.068 0.113 0.240 -2.008 -0.054 -0.122
0.202 -0.164 0.113 5.875 0.118 -0.054 -1.923 -0.056
0.003 -0.007 0.240 0.118 6.064 -0.122 -0.055 -1.985
0.011 -0.008 -2.008 -0.054 -0.122 0.688 0.022 0.050
-0.066 0.045 -0.054 -1.923 -0.055 0.022 0.652 0.022
0.000 0.000 -0.122 -0.056 -1.985 0.050 0.022 0.676
------------------------ 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 1745.08566 2657.86488 826.72837 -190.85366 728.11822 -258.30710
Hartree 3112.39721 3979.74071 2118.18530 -134.93508 659.82269 -217.78211
E(xc) -412.34159 -412.11609 -412.01141 -0.25027 0.20165 0.04913
Local -5971.65464 -7744.36178 -4044.92686 318.02276 -1383.08259 481.94187
n-local -200.74173 -203.84587 -200.74722 -1.16822 -1.04932 -2.96108
augment 38.92101 39.58578 38.89481 0.30818 0.00908 0.64257
Kinetic 1666.58677 1660.45695 1651.08862 8.73509 -2.93932 -4.11814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6772407 -5.6053522 -5.7183176 -0.1411966 1.0804139 -0.5348661
in kB -3.4693375 -4.1577630 -4.2415550 -0.1047324 0.8013956 -0.3967363
external PRESSURE = -3.9562185 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
-----------------------------------------------------------------------------------------------
0.310E+02 0.653E+02 0.464E+02 -.314E+02 -.654E+02 -.482E+02 0.351E+00 -.225E+00 0.168E+01 0.338E-03 0.440E-03 -.235E-03
-.397E+02 -.336E+01 -.721E+02 0.408E+02 0.385E+01 0.727E+02 -.929E+00 -.419E+00 -.435E+00 -.237E-03 0.576E-03 -.705E-03
-.855E+01 0.147E+03 -.992E+02 0.841E+01 -.162E+03 0.109E+03 0.776E-01 0.141E+02 -.940E+01 -.523E-04 0.874E-04 -.552E-03
0.181E+03 -.132E+03 0.611E+02 -.204E+03 0.119E+03 -.869E+02 0.230E+02 0.130E+02 0.256E+02 -.756E-04 0.289E-03 -.191E-03
-.152E+03 0.336E+02 -.309E+03 0.183E+03 -.270E+02 0.325E+03 -.301E+02 -.657E+01 -.159E+02 -.690E-03 0.337E-04 -.237E-03
-.301E+03 -.450E+02 -.159E+03 0.322E+03 0.412E+02 0.187E+03 -.200E+02 0.382E+01 -.285E+02 0.155E-03 0.340E-03 -.553E-03
-.110E+03 -.150E+03 0.188E+03 0.128E+03 0.175E+03 -.173E+03 -.187E+02 -.244E+02 -.154E+02 0.777E-04 -.265E-03 -.555E-04
0.653E+02 0.302E+03 0.103E+03 -.919E+02 -.325E+03 -.112E+03 0.263E+02 0.230E+02 0.819E+01 0.845E-03 -.403E-04 0.582E-04
0.252E+03 0.208E+03 0.907E+02 -.262E+03 -.241E+03 -.974E+02 0.989E+01 0.331E+02 0.668E+01 -.407E-04 0.712E-03 0.536E-04
0.152E+02 -.233E+03 -.734E+02 -.162E+02 0.241E+03 0.780E+02 0.146E+01 -.800E+01 -.458E+01 -.569E-04 -.544E-03 -.534E-03
0.120E+03 0.997E+02 -.217E+03 -.125E+03 -.103E+03 0.221E+03 0.525E+01 0.292E+01 -.385E+01 -.814E-03 -.361E-03 0.313E-03
-.187E+03 -.117E+03 0.129E+03 0.190E+03 0.120E+03 -.135E+03 -.263E+01 -.269E+01 0.603E+01 0.186E-04 -.546E-04 0.336E-04
0.270E+01 -.263E+02 0.283E+03 -.370E+01 0.260E+02 -.290E+03 0.988E+00 0.310E+00 0.665E+01 0.240E-03 -.125E-03 0.793E-03
-.197E+03 0.156E+03 0.308E+02 0.204E+03 -.159E+03 -.301E+02 -.648E+01 0.223E+01 -.628E+00 0.590E-03 -.217E-03 -.840E-04
0.229E+03 -.837E+02 0.295E+02 -.233E+03 0.888E+02 -.286E+02 0.468E+01 -.498E+01 -.912E+00 -.388E-03 0.360E-03 0.756E-04
-.285E+01 0.171E+02 -.747E+01 0.566E+01 -.212E+02 0.510E+01 -.309E+01 0.422E+01 0.271E+01 0.419E-04 -.305E-04 -.615E-04
-.433E+02 -.437E+02 -.632E+02 0.470E+02 0.443E+02 0.672E+02 -.362E+01 -.579E+00 -.431E+01 -.690E-06 0.143E-04 -.499E-04
0.173E+02 -.743E+02 0.330E+02 -.188E+02 0.789E+02 -.363E+02 0.159E+01 -.465E+01 0.315E+01 0.108E-04 -.662E-05 -.427E-04
-.583E+01 0.689E+02 -.580E+02 0.738E+01 -.738E+02 0.601E+02 -.155E+01 0.496E+01 -.213E+01 -.563E-04 -.144E-04 -.185E-04
0.311E+02 -.241E+02 -.812E+02 -.326E+02 0.274E+02 0.854E+02 0.157E+01 -.339E+01 -.421E+01 -.426E-04 -.967E-05 -.277E-04
0.728E+02 0.273E+02 -.101E+02 -.773E+02 -.282E+02 0.678E+01 0.444E+01 0.849E+00 0.334E+01 -.151E-04 -.311E-05 0.139E-04
-.859E+02 -.500E+00 0.173E+02 0.913E+02 -.830E+00 -.177E+02 -.545E+01 0.134E+01 0.397E+00 0.225E-04 -.357E-04 0.140E-04
-.167E+02 -.772E+01 0.703E+02 0.141E+02 0.573E+01 -.748E+02 0.267E+01 0.201E+01 0.456E+01 0.481E-05 -.190E-04 0.145E-04
-.274E+02 -.817E+02 0.178E+02 0.270E+02 0.871E+02 -.177E+02 0.425E+00 -.554E+01 0.410E-01 -.275E-04 -.152E-04 0.228E-04
-.555E+02 -.182E+02 0.712E+02 0.602E+02 0.194E+02 -.739E+02 -.472E+01 -.124E+01 0.279E+01 0.427E-04 -.514E-04 0.113E-03
0.179E+02 0.554E+02 0.691E+02 -.195E+02 -.606E+02 -.706E+02 0.158E+01 0.521E+01 0.150E+01 0.533E-04 -.593E-05 0.976E-04
0.454E+02 -.476E+02 0.623E+02 -.494E+02 0.512E+02 -.639E+02 0.397E+01 -.358E+01 0.162E+01 0.453E-04 -.409E-04 0.112E-03
-.358E+02 0.645E+02 0.527E+02 0.370E+02 -.685E+02 -.565E+02 -.107E+01 0.400E+01 0.388E+01 0.145E-04 0.277E-04 0.104E-04
-.756E+02 -.134E+02 0.223E+02 0.791E+02 0.176E+02 -.232E+02 -.336E+01 -.433E+01 0.917E+00 -.149E-04 -.702E-04 -.479E-04
-.387E+02 0.501E+02 -.534E+02 0.398E+02 -.522E+02 0.584E+02 -.101E+01 0.204E+01 -.511E+01 -.349E-04 -.558E-05 -.111E-03
0.429E+02 -.352E+02 -.464E+02 -.422E+02 0.377E+02 0.512E+02 -.625E+00 -.265E+01 -.486E+01 -.393E-04 -.120E-04 -.569E-04
0.360E+02 -.552E+02 0.583E+02 -.355E+02 0.589E+02 -.623E+02 -.458E+00 -.378E+01 0.400E+01 -.356E-04 -.481E-04 0.686E-04
0.844E+02 0.178E+02 0.874E+01 -.895E+02 -.199E+02 -.893E+01 0.523E+01 0.209E+01 0.183E+00 -.223E-04 0.391E-04 -.115E-04
0.399E+02 -.576E+02 0.350E+02 -.421E+02 0.623E+02 -.401E+02 0.227E+01 -.431E+01 0.525E+01 -.940E-05 0.807E-04 -.638E-04
-.275E+02 -.445E+02 -.724E+02 0.318E+02 0.483E+02 0.781E+02 -.398E+01 -.327E+01 -.538E+01 0.374E-04 0.872E-04 0.708E-04
0.122E+03 -.686E+02 -.132E+03 -.142E+03 0.541E+02 0.142E+03 0.188E+02 0.136E+02 -.997E+01 -.901E-04 0.188E-03 0.468E-04
-----------------------------------------------------------------------------------------------
-.675E+01 -.481E+02 0.265E+02 -.568E-12 0.306E-12 0.284E-12 0.677E+01 0.481E+02 -.265E+02 -.208E-03 0.130E-02 -.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.45142 4.54829 5.01024 0.035494 -0.287404 -0.198430
5.42377 6.32333 7.41150 0.186278 0.069506 0.122093
4.93971 5.11531 6.45629 -0.062882 -0.213401 -0.054973
4.37424 7.56819 7.05495 -0.208689 0.169862 -0.170907
5.38131 5.89729 8.97478 0.048397 -0.026991 0.204447
6.95022 6.82246 7.17746 0.278944 -0.019037 -0.092651
5.07143 5.59978 3.90809 0.111503 0.182288 0.007651
5.00131 3.02245 4.76855 -0.327746 0.150083 0.034447
2.83151 4.39952 4.90178 -0.261205 0.089489 0.057968
4.49410 8.78810 7.64548 0.474871 -0.138444 0.077207
4.27546 5.30923 9.66309 -0.017897 0.023624 0.013142
7.46317 7.36842 5.95593 0.015518 0.014869 -0.105614
4.83668 5.48722 2.50349 -0.010758 -0.000204 -0.096444
6.37539 2.66701 4.88469 0.039839 0.064470 0.039525
1.90187 5.47846 5.06563 -0.010643 0.081231 0.018091
3.32616 9.24995 8.85303 -0.278882 0.176841 0.343077
5.21052 8.88596 8.47448 0.046933 0.075629 -0.312584
4.20107 9.64694 7.04323 0.087816 -0.053483 -0.128410
4.58289 4.33553 10.07975 -0.000330 0.078665 -0.036281
3.97094 5.97568 10.48754 0.010356 -0.061572 -0.066774
3.41417 5.15131 8.99460 -0.046479 -0.027248 0.037583
8.53055 7.10319 5.88124 -0.091875 0.008380 0.053438
6.93365 6.96834 5.07319 0.039489 0.023852 0.052257
7.37423 8.47039 5.95394 -0.031732 -0.108264 0.073053
5.76563 5.73075 1.96312 -0.030734 0.004243 0.063794
4.52652 4.46849 2.22440 -0.014246 -0.042290 -0.055387
4.05108 6.19510 2.18978 0.026192 -0.017579 0.027132
6.58569 1.89265 4.13329 0.078973 -0.021414 0.029649
7.03366 3.53573 4.70271 0.066874 -0.107881 0.009465
6.57576 2.26612 5.89367 0.044456 0.019726 -0.084986
2.03600 5.99490 6.03470 0.026559 -0.088206 -0.093895
2.00364 6.22868 4.25880 0.031010 -0.100031 0.058049
0.88136 5.06379 5.02796 0.134405 -0.036350 -0.007022
2.44539 10.60443 8.61009 0.018679 0.442527 0.168096
3.29472 10.43061 10.05360 0.403955 0.555208 0.269596
2.73779 9.97196 9.35255 -0.812440 -0.880695 -0.255396
-----------------------------------------------------------------------------------
total drift: 0.016667 -0.006575 -0.013901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -199.1006926222 eV
energy without entropy= -199.0442737459 energy(sigma->0) = -199.08188633
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.5 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.633 0.985 0.498 2.116
2 0.634 0.994 0.507 2.135
3 1.231 3.002 0.005 4.237
4 1.244 2.935 0.016 4.195
5 1.235 2.949 0.012 4.197
6 1.237 2.944 0.012 4.193
7 1.239 2.939 0.012 4.190
8 1.238 2.942 0.013 4.192
9 1.237 2.940 0.012 4.190
10 0.678 1.402 0.040 2.120
11 0.666 1.446 0.040 2.152
12 0.666 1.445 0.039 2.150
13 0.666 1.449 0.040 2.155
14 0.667 1.449 0.040 2.156
15 0.665 1.442 0.039 2.147
16 0.152 0.004 0.000 0.156
17 0.162 0.002 0.000 0.165
18 0.164 0.002 0.000 0.167
19 0.166 0.002 0.000 0.168
20 0.166 0.002 0.000 0.168
21 0.167 0.002 0.000 0.169
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.166 0.002 0.000 0.169
26 0.166 0.002 0.000 0.169
27 0.166 0.002 0.000 0.169
28 0.167 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 0.166 0.002 0.000 0.168
33 0.166 0.002 0.000 0.168
34 0.164 0.004 0.000 0.168
35 0.167 0.004 0.000 0.171
36 0.985 2.201 0.019 3.205
--------------------------------------------------
tot 18.22 33.51 1.35 53.08
total amount of memory used by VASP MPI-rank0 155970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. 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): 138.059
User time (sec): 128.047
System time (sec): 10.012
Elapsed time (sec): 140.311
Maximum memory used (kb): 805648.
Average memory used (kb): N/A
Minor page faults: 158276
Major page faults: 7
Voluntary context switches: 5406