vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.03.31 21:40:21
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 0.77 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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
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 = 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 = 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 = 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
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
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 0.322 0.498 0.490- 12 1.65 11 1.66 3 1.88 4 1.88
2 0.544 0.493 0.418- 14 1.66 13 1.66 8 1.87 7 1.88
3 0.330 0.616 0.450- 17 1.10 16 1.10 15 1.10 1 1.88
4 0.247 0.452 0.450- 19 1.10 18 1.10 20 1.10 1 1.88
5 0.360 0.530 0.660- 23 1.11 22 1.11 21 1.11 11 1.43
6 0.383 0.349 0.432- 31 1.11 25 1.11 26 1.11 12 1.42
7 0.615 0.555 0.387- 28 1.10 29 1.10 27 1.11 2 1.88
8 0.479 0.553 0.364- 30 1.09 24 1.09 32 1.10 2 1.87
9 0.575 0.495 0.598- 35 1.10 34 1.11 33 1.11 13 1.42
10 0.564 0.311 0.409- 37 1.10 36 1.10 38 1.10 14 1.42
11 0.316 0.494 0.601- 5 1.43 1 1.66
12 0.381 0.441 0.454- 6 1.42 1 1.65
13 0.533 0.485 0.527- 9 1.42 2 1.66
14 0.543 0.393 0.373- 10 1.42 2 1.66
15 0.285 0.650 0.455- 3 1.10
16 0.344 0.619 0.379- 3 1.10
17 0.363 0.656 0.488- 3 1.10
18 0.212 0.464 0.501- 4 1.10
19 0.247 0.380 0.437- 4 1.10
20 0.232 0.485 0.389- 4 1.10
21 0.378 0.596 0.637- 5 1.11
22 0.400 0.484 0.667- 5 1.11
23 0.339 0.538 0.726- 5 1.11
24 0.447 0.506 0.335- 8 1.09
25 0.379 0.340 0.359- 6 1.11
26 0.345 0.310 0.464- 6 1.11
27 0.618 0.556 0.314- 7 1.11
28 0.658 0.527 0.412- 7 1.10
29 0.612 0.625 0.409- 7 1.10
30 0.453 0.593 0.412- 8 1.09
31 0.426 0.321 0.455- 6 1.11
32 0.495 0.598 0.311- 8 1.10
33 0.578 0.566 0.620- 9 1.11
34 0.621 0.472 0.581- 9 1.11
35 0.559 0.456 0.656- 9 1.10
36 0.613 0.300 0.396- 10 1.10
37 0.539 0.256 0.376- 10 1.10
38 0.556 0.307 0.481- 10 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.321597010 0.498115430 0.490168700
0.543721490 0.493303620 0.418141420
0.329845610 0.616229430 0.449803120
0.246802120 0.451567840 0.450443180
0.360493010 0.529922510 0.660021650
0.382503440 0.348814840 0.432119120
0.615116000 0.554973290 0.387420690
0.478720940 0.553297000 0.364102950
0.575117990 0.495233570 0.598144900
0.564301480 0.310563510 0.408676860
0.316178540 0.494131050 0.600693500
0.380915480 0.440926100 0.453712350
0.533054540 0.485295800 0.527378330
0.543482430 0.392514310 0.373098440
0.285379680 0.649743790 0.455393990
0.343546580 0.619105290 0.379317220
0.362549730 0.656412840 0.487875580
0.211664510 0.463783260 0.501212530
0.247441390 0.379548290 0.437209590
0.231930750 0.484792790 0.388765540
0.378117900 0.595563000 0.637400630
0.399849770 0.484314740 0.667055400
0.338623960 0.538487080 0.725796060
0.446776090 0.505584210 0.334857950
0.379116370 0.339896140 0.358897370
0.345054930 0.310435860 0.463728120
0.617508060 0.555746770 0.313745350
0.657995850 0.526819860 0.412352620
0.612421860 0.625189110 0.409101820
0.453460470 0.593040600 0.412477140
0.426254580 0.320915290 0.455209250
0.495416350 0.597663760 0.311231310
0.578258440 0.565730780 0.619526880
0.621268580 0.471831270 0.580663700
0.559294970 0.455630040 0.655530620
0.613195140 0.300433460 0.396495570
0.538912600 0.256106090 0.376452660
0.556177740 0.306576530 0.481097840
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
37 37
38 38
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.045454545 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 38
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 691200
max r-space proj IRMAX = 1588 max aug-charges IRDMAX= 4868
dimension x,y,z NGX = 108 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 216 NGYF= 160 NGZF= 160
support grid NGXF= 216 NGYF= 160 NGZF= 160
ions per type = 2 8 4 24
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 35.88 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
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= -0.111E-25a.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 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 130.26 879.06
Fermi-wavevector in a.u.,A,eV,Ry = 0.427268 0.807420 2.483855 0.182558
Thomas-Fermi vector in A = 1.393812
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 22
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 : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.32159701 0.49811543 0.49016870
0.54372149 0.49330362 0.41814142
0.32984561 0.61622943 0.44980312
0.24680212 0.45156784 0.45044318
0.36049301 0.52992251 0.66002165
0.38250344 0.34881484 0.43211912
0.61511600 0.55497329 0.38742069
0.47872094 0.55329700 0.36410295
0.57511799 0.49523357 0.59814490
0.56430148 0.31056351 0.40867686
0.31617854 0.49413105 0.60069350
0.38091548 0.44092610 0.45371235
0.53305454 0.48529580 0.52737833
0.54348243 0.39251431 0.37309844
0.28537968 0.64974379 0.45539399
0.34354658 0.61910529 0.37931722
0.36254973 0.65641284 0.48787558
0.21166451 0.46378326 0.50121253
0.24744139 0.37954829 0.43720959
0.23193075 0.48479279 0.38876554
0.37811790 0.59556300 0.63740063
0.39984977 0.48431474 0.66705540
0.33862396 0.53848708 0.72579606
0.44677609 0.50558421 0.33485795
0.37911637 0.33989614 0.35889737
0.34505493 0.31043586 0.46372812
0.61750806 0.55574677 0.31374535
0.65799585 0.52681986 0.41235262
0.61242186 0.62518911 0.40910182
0.45346047 0.59304060 0.41247714
0.42625458 0.32091529 0.45520925
0.49541635 0.59766376 0.31123131
0.57825844 0.56573078 0.61952688
0.62126858 0.47183127 0.58066370
0.55929497 0.45563004 0.65553062
0.61319514 0.30043346 0.39649557
0.53891260 0.25610609 0.37645266
0.55617774 0.30657653 0.48109784
position of ions in cartesian coordinates (Angst):
7.07513422 7.47173145 7.35253050
11.96187278 7.39955430 6.27212130
7.25660342 9.24344145 6.74704680
5.42964664 6.77351760 6.75664770
7.93084622 7.94883765 9.90032475
8.41507568 5.23222260 6.48178680
13.53255200 8.32459935 5.81131035
10.53186068 8.29945500 5.46154425
12.65259578 7.42850355 8.97217350
12.41463256 4.65845265 6.13015290
6.95592788 7.41196575 9.01040250
8.38014056 6.61389150 6.80568525
11.72719988 7.27943700 7.91067495
11.95661346 5.88771465 5.59647660
6.27835296 9.74615685 6.83090985
7.55802476 9.28657935 5.68975830
7.97609406 9.84619260 7.31813370
4.65661922 6.95674890 7.51818795
5.44371058 5.69322435 6.55814385
5.10247650 7.27189185 5.83148310
8.31859380 8.93344500 9.56100945
8.79669494 7.26472110 10.00583100
7.44972712 8.07730620 10.88694090
9.82907398 7.58376315 5.02286925
8.34056014 5.09844210 5.38346055
7.59120846 4.65653790 6.95592180
13.58517732 8.33620155 4.70618025
14.47590870 7.90229790 6.18528930
13.47328092 9.37783665 6.13652730
9.97613034 8.89560900 6.18715710
9.37760076 4.81372935 6.82813875
10.89915970 8.96495640 4.66846965
12.72168568 8.48596170 9.29290320
13.66790876 7.07746905 8.70995550
12.30448934 6.83445060 9.83295930
13.49029308 4.50650190 5.94743355
11.85607720 3.84159135 5.64678990
12.23591028 4.59864795 7.21646760
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 89971
maximum and minimum number of plane-waves per node : 89971 89971
maximum number of plane-waves: 89971
maximum index in each direction:
IXMAX= 35 IYMAX= 24 IZMAX= 24
IXMIN= -35 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 144 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 292522. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3482. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 116. kBytes
wavefun : 31752. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 71 NGY = 49 NGZ = 49
(NGX =216 NGY =160 NGZ =160)
gives a total of 170471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1497
Maximum index for augmentation-charges 1515 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6462869E+03 (-0.2087333E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9026.59523499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.93635466
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.03685446
eigenvalues EBANDS = -587.34370800
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.28694751 eV
energy without entropy = 646.25009305 energy(sigma->0) = 646.27466269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5641003E+03 (-0.5210248E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9026.59523499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.93635466
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.01181390
eigenvalues EBANDS = -1151.41896275
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.18665220 eV
energy without entropy = 82.17483830 energy(sigma->0) = 82.18271424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2743894E+03 (-0.2725790E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9026.59523499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.93635466
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.01320235
eigenvalues EBANDS = -1425.80978638
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.20278298 eV
energy without entropy = -192.21598533 energy(sigma->0) = -192.20718376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.3347301E+02 (-0.3334664E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9026.59523499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.93635466
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.03588653
eigenvalues EBANDS = -1459.30548410
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.67579652 eV
energy without entropy = -225.71168305 energy(sigma->0) = -225.68775870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8791246E+00 (-0.8782723E+00)
number of electron 87.9999995 magnetization
augmentation part 4.1984048 magnetization
Broyden mixing:
rms(total) = 0.27050E+01 rms(broyden)= 0.27025E+01
rms(prec ) = 0.29085E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9026.59523499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.93635466
PAW double counting = 2481.83853630 -2458.61496860
entropy T*S EENTRO = 0.03837513
eigenvalues EBANDS = -1460.18709733
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.55492115 eV
energy without entropy = -226.59329628 energy(sigma->0) = -226.56771286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2036845E+02 (-0.4795362E+01)
number of electron 87.9999994 magnetization
augmentation part 3.6131033 magnetization
Broyden mixing:
rms(total) = 0.13222E+01 rms(broyden)= 0.13218E+01
rms(prec ) = 0.13898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
1.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9218.86259114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.80451131
PAW double counting = 4168.01980380 -4146.93338810
entropy T*S EENTRO = 0.03276121
eigenvalues EBANDS = -1256.27668491
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.18647415 eV
energy without entropy = -206.21923535 energy(sigma->0) = -206.19739455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2868171E+01 (-0.8604757E+00)
number of electron 87.9999993 magnetization
augmentation part 3.4836659 magnetization
Broyden mixing:
rms(total) = 0.64256E+00 rms(broyden)= 0.64237E+00
rms(prec ) = 0.67468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
1.3781 1.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9317.33528510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.54886874
PAW double counting = 6084.15932892 -6063.49010862
entropy T*S EENTRO = 0.03029606
eigenvalues EBANDS = -1160.26051704
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.31830336 eV
energy without entropy = -203.34859942 energy(sigma->0) = -203.32840204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.8029384E+00 (-0.1145323E+00)
number of electron 87.9999993 magnetization
augmentation part 3.5311145 magnetization
Broyden mixing:
rms(total) = 0.17725E+00 rms(broyden)= 0.17720E+00
rms(prec ) = 0.20483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.2827 1.1280 1.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9362.10036091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.15230427
PAW double counting = 7098.97567425 -7078.21784270
entropy T*S EENTRO = 0.01879417
eigenvalues EBANDS = -1117.37304772
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.51536494 eV
energy without entropy = -202.53415911 energy(sigma->0) = -202.52162966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.1911758E+00 (-0.2185617E-01)
number of electron 87.9999994 magnetization
augmentation part 3.5069147 magnetization
Broyden mixing:
rms(total) = 0.73283E-01 rms(broyden)= 0.73177E-01
rms(prec ) = 0.99894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
2.2042 1.0802 1.0802 1.5938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9393.42326746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.66119881
PAW double counting = 7477.13969771 -7456.45050313
entropy T*S EENTRO = 0.02919424
eigenvalues EBANDS = -1087.30962298
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.32418914 eV
energy without entropy = -202.35338338 energy(sigma->0) = -202.33392055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2137879E-01 (-0.3883513E-01)
number of electron 87.9999993 magnetization
augmentation part 3.4919012 magnetization
Broyden mixing:
rms(total) = 0.87693E-01 rms(broyden)= 0.87414E-01
rms(prec ) = 0.10584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.2464 1.5172 1.0145 1.0145 0.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9406.22345063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93183008
PAW double counting = 7472.25545521 -7451.52776113
entropy T*S EENTRO = 0.02437276
eigenvalues EBANDS = -1074.79237032
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.30281035 eV
energy without entropy = -202.32718311 energy(sigma->0) = -202.31093460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) : 0.2336276E-01 (-0.2782728E-02)
number of electron 87.9999993 magnetization
augmentation part 3.4922564 magnetization
Broyden mixing:
rms(total) = 0.70852E-01 rms(broyden)= 0.70831E-01
rms(prec ) = 0.88970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
2.2044 1.5962 1.0455 1.0455 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9408.38187699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.97702144
PAW double counting = 7476.31664696 -7455.58430689
entropy T*S EENTRO = 0.03005638
eigenvalues EBANDS = -1072.66610217
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.27944759 eV
energy without entropy = -202.30950397 energy(sigma->0) = -202.28946639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2145764E-02 (-0.2927023E-01)
number of electron 87.9999993 magnetization
augmentation part 3.4999460 magnetization
Broyden mixing:
rms(total) = 0.43600E-01 rms(broyden)= 0.43314E-01
rms(prec ) = 0.59508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
2.3948 2.3948 1.1336 1.1336 1.0046 0.7941 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9414.96603318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.06269875
PAW double counting = 7463.91254106 -7443.16405769
entropy T*S EENTRO = 0.01857215
eigenvalues EBANDS = -1066.17013660
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.27730183 eV
energy without entropy = -202.29587397 energy(sigma->0) = -202.28349254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1407175E-01 (-0.2205941E-02)
number of electron 87.9999994 magnetization
augmentation part 3.5004117 magnetization
Broyden mixing:
rms(total) = 0.44449E-01 rms(broyden)= 0.44413E-01
rms(prec ) = 0.54202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
2.6969 2.6969 1.2232 1.1094 1.1094 0.9070 0.8224 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9428.10661529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.27146435
PAW double counting = 7440.83736756 -7420.06305248
entropy T*S EENTRO = 0.02147391
eigenvalues EBANDS = -1053.25298180
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.26323008 eV
energy without entropy = -202.28470398 energy(sigma->0) = -202.27038805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1090485E-01 (-0.1871313E-02)
number of electron 87.9999994 magnetization
augmentation part 3.4976111 magnetization
Broyden mixing:
rms(total) = 0.39403E-01 rms(broyden)= 0.39351E-01
rms(prec ) = 0.47864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
2.7222 2.7222 0.8559 0.8559 1.1620 1.1620 1.1366 0.7892 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9436.88570010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.40251226
PAW double counting = 7431.92411908 -7411.14976872
entropy T*S EENTRO = 0.02832687
eigenvalues EBANDS = -1044.60092829
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.25232523 eV
energy without entropy = -202.28065210 energy(sigma->0) = -202.26176752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.2790573E-03 (-0.7301461E-03)
number of electron 87.9999993 magnetization
augmentation part 3.4946987 magnetization
Broyden mixing:
rms(total) = 0.12112E-01 rms(broyden)= 0.11892E-01
rms(prec ) = 0.19278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
3.3814 2.5037 0.8848 0.8848 1.2669 1.1300 1.1300 0.8760 0.8671 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9438.34998951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.40888746
PAW double counting = 7431.43862628 -7410.66265666
entropy T*S EENTRO = 0.02746912
eigenvalues EBANDS = -1043.14349655
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.25204617 eV
energy without entropy = -202.27951529 energy(sigma->0) = -202.26120254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.5393816E-02 (-0.3810712E-03)
number of electron 87.9999993 magnetization
augmentation part 3.4935098 magnetization
Broyden mixing:
rms(total) = 0.94798E-02 rms(broyden)= 0.93398E-02
rms(prec ) = 0.13593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
4.3304 2.4661 1.6714 0.8788 0.8788 1.2307 1.1543 1.1543 0.8809 0.7690
0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9443.05723251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.44477518
PAW double counting = 7426.43980856 -7405.66076572
entropy T*S EENTRO = 0.02759296
eigenvalues EBANDS = -1038.48073214
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.25743998 eV
energy without entropy = -202.28503295 energy(sigma->0) = -202.26663764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.7671842E-02 (-0.1630845E-03)
number of electron 87.9999993 magnetization
augmentation part 3.4926830 magnetization
Broyden mixing:
rms(total) = 0.97714E-02 rms(broyden)= 0.97525E-02
rms(prec ) = 0.12056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
4.8084 2.3147 2.3147 0.8864 0.8864 1.0871 1.0871 1.3065 0.9317 0.9317
0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9446.71823751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.46217200
PAW double counting = 7423.13947157 -7402.36042656
entropy T*S EENTRO = 0.02772274
eigenvalues EBANDS = -1034.84492774
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.26511183 eV
energy without entropy = -202.29283456 energy(sigma->0) = -202.27435274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.7982652E-02 (-0.3008565E-03)
number of electron 87.9999993 magnetization
augmentation part 3.4917627 magnetization
Broyden mixing:
rms(total) = 0.20976E-01 rms(broyden)= 0.20932E-01
rms(prec ) = 0.24205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
5.4734 2.4277 2.4277 0.8901 0.8901 1.4131 1.1285 1.1285 1.0644 1.0644
0.8922 0.6639 0.6639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9448.17935308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.45892364
PAW double counting = 7425.44947515 -7404.66977565
entropy T*S EENTRO = 0.02799100
eigenvalues EBANDS = -1033.38946922
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.27309448 eV
energy without entropy = -202.30108548 energy(sigma->0) = -202.28242481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3135251E-02 (-0.1537107E-03)
number of electron 87.9999993 magnetization
augmentation part 3.4922014 magnetization
Broyden mixing:
rms(total) = 0.11505E-01 rms(broyden)= 0.11482E-01
rms(prec ) = 0.13060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
5.9900 2.8366 2.2567 1.6274 0.8823 0.8823 0.9801 0.9801 1.1630 1.1630
1.1328 0.9056 0.7227 0.7227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9448.72878855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.45492349
PAW double counting = 7425.38646172 -7404.60696183
entropy T*S EENTRO = 0.02768658
eigenvalues EBANDS = -1032.83866483
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.27622973 eV
energy without entropy = -202.30391631 energy(sigma->0) = -202.28545859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3617637E-02 (-0.3491067E-03)
number of electron 87.9999993 magnetization
augmentation part 3.4934111 magnetization
Broyden mixing:
rms(total) = 0.10226E-01 rms(broyden)= 0.10046E-01
rms(prec ) = 0.11777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6140
6.5878 3.0487 2.2729 0.8884 0.8884 1.0032 1.0032 1.4181 1.4181 1.2002
1.2002 0.8835 0.8835 0.7569 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.18022188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.45018483
PAW double counting = 7424.26655562 -7403.48646600
entropy T*S EENTRO = 0.02760944
eigenvalues EBANDS = -1032.38662307
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.27984737 eV
energy without entropy = -202.30745681 energy(sigma->0) = -202.28905051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2118346E-02 (-0.5054135E-04)
number of electron 87.9999993 magnetization
augmentation part 3.4936915 magnetization
Broyden mixing:
rms(total) = 0.57992E-02 rms(broyden)= 0.57977E-02
rms(prec ) = 0.66465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
6.9065 3.2077 2.3550 0.8855 0.8855 1.0019 1.0019 1.3289 1.3289 1.3579
1.1620 1.1620 0.8381 0.8381 0.7758 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.23585165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.44120004
PAW double counting = 7423.48005806 -7402.69892909
entropy T*S EENTRO = 0.02763432
eigenvalues EBANDS = -1032.32519108
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28196571 eV
energy without entropy = -202.30960003 energy(sigma->0) = -202.29117715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1409371E-02 (-0.5190599E-04)
number of electron 87.9999993 magnetization
augmentation part 3.4930930 magnetization
Broyden mixing:
rms(total) = 0.28716E-02 rms(broyden)= 0.27773E-02
rms(prec ) = 0.33228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
7.5314 3.8517 2.3395 2.1513 0.8864 0.8864 1.0295 1.0295 1.2671 1.2671
1.1609 1.1609 0.8937 0.8982 0.8982 0.7959 0.7959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.37614841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.44135394
PAW double counting = 7424.90196092 -7404.12126889
entropy T*S EENTRO = 0.02772757
eigenvalues EBANDS = -1032.18611391
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28337508 eV
energy without entropy = -202.31110266 energy(sigma->0) = -202.29261761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.1339057E-02 (-0.1478533E-04)
number of electron 87.9999993 magnetization
augmentation part 3.4929367 magnetization
Broyden mixing:
rms(total) = 0.17363E-02 rms(broyden)= 0.17351E-02
rms(prec ) = 0.20454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
7.8793 4.1688 2.3696 2.3696 0.8860 0.8860 1.0390 1.0390 1.2282 1.2282
1.1457 1.1457 0.9909 0.9909 0.8671 0.8671 0.7820 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.43749227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.44007703
PAW double counting = 7425.89766328 -7405.11716722
entropy T*S EENTRO = 0.02770260
eigenvalues EBANDS = -1032.12461125
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28471414 eV
energy without entropy = -202.31241674 energy(sigma->0) = -202.29394834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.3833502E-03 (-0.3931005E-05)
number of electron 87.9999993 magnetization
augmentation part 3.4930502 magnetization
Broyden mixing:
rms(total) = 0.40822E-03 rms(broyden)= 0.38058E-03
rms(prec ) = 0.58175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7558
8.0703 4.7500 2.5462 2.5462 0.8861 0.8861 1.0380 1.0380 1.5514 1.0546
1.0546 1.2424 1.1604 1.1604 1.0658 0.7822 0.7822 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.45958625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43961812
PAW double counting = 7425.57447464 -7404.79388786
entropy T*S EENTRO = 0.02768249
eigenvalues EBANDS = -1032.10251231
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28509749 eV
energy without entropy = -202.31277998 energy(sigma->0) = -202.29432499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.3741806E-03 (-0.2474571E-05)
number of electron 87.9999993 magnetization
augmentation part 3.4931444 magnetization
Broyden mixing:
rms(total) = 0.71970E-03 rms(broyden)= 0.71572E-03
rms(prec ) = 0.83050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
8.2515 5.1357 2.7847 2.5397 1.6076 1.6076 0.8859 0.8859 1.0440 1.0440
1.0436 1.0436 1.1846 1.0769 1.0769 0.7836 0.7836 0.9059 0.9059 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.46180015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43878610
PAW double counting = 7425.26648869 -7404.48592220
entropy T*S EENTRO = 0.02767856
eigenvalues EBANDS = -1032.09981635
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28547167 eV
energy without entropy = -202.31315023 energy(sigma->0) = -202.29469786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1244205E-03 (-0.1586671E-05)
number of electron 87.9999993 magnetization
augmentation part 3.4930332 magnetization
Broyden mixing:
rms(total) = 0.71886E-03 rms(broyden)= 0.71070E-03
rms(prec ) = 0.84184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7927
8.3737 5.3246 2.9338 2.5571 1.9418 0.8860 0.8860 1.0363 1.0363 1.3895
1.3895 1.4671 1.0624 1.0624 1.0421 1.0421 0.7815 0.7815 0.9258 0.8638
0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.47886346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43901148
PAW double counting = 7425.21399242 -7404.43352774
entropy T*S EENTRO = 0.02769223
eigenvalues EBANDS = -1032.08301470
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28559609 eV
energy without entropy = -202.31328832 energy(sigma->0) = -202.29482683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.8955093E-04 (-0.6562110E-06)
number of electron 87.9999993 magnetization
augmentation part 3.4930102 magnetization
Broyden mixing:
rms(total) = 0.33230E-03 rms(broyden)= 0.33101E-03
rms(prec ) = 0.37397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
8.4322 5.8142 3.3601 2.4171 2.4171 1.5723 1.5723 0.8859 0.8859 1.0410
1.0410 1.0534 1.0534 1.2822 1.0751 1.0751 0.7820 0.7820 0.9019 0.9019
0.8578 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.48770301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43922322
PAW double counting = 7425.20249818 -7404.42209702
entropy T*S EENTRO = 0.02768564
eigenvalues EBANDS = -1032.07440634
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28568564 eV
energy without entropy = -202.31337129 energy(sigma->0) = -202.29491419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3765375E-04 (-0.4679738E-06)
number of electron 87.9999993 magnetization
augmentation part 3.4930721 magnetization
Broyden mixing:
rms(total) = 0.48931E-03 rms(broyden)= 0.48392E-03
rms(prec ) = 0.56373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8418
8.4698 6.1977 3.6679 2.6906 2.3380 1.5310 1.5310 0.8859 0.8859 1.0363
1.0363 1.3153 1.3153 1.0871 1.0871 1.0692 1.0692 0.7838 0.7838 0.9094
0.9094 0.8806 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.49262436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43918201
PAW double counting = 7425.23821821 -7404.45780790
entropy T*S EENTRO = 0.02768030
eigenvalues EBANDS = -1032.06948525
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28572330 eV
energy without entropy = -202.31340360 energy(sigma->0) = -202.29495006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1949781E-04 (-0.2115288E-06)
number of electron 87.9999993 magnetization
augmentation part 3.4930639 magnetization
Broyden mixing:
rms(total) = 0.90381E-04 rms(broyden)= 0.86354E-04
rms(prec ) = 0.10382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
8.6213 6.5754 4.2261 2.5031 2.5031 1.9461 0.8859 0.8859 1.0381 1.0381
1.4757 1.4757 1.0759 1.0759 1.1782 1.1782 0.7841 0.7841 1.0764 1.0764
0.9388 0.9388 0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.49814932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43902990
PAW double counting = 7425.22850813 -7404.44813885
entropy T*S EENTRO = 0.02768466
eigenvalues EBANDS = -1032.06379099
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28574279 eV
energy without entropy = -202.31342745 energy(sigma->0) = -202.29497101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 111
total energy-change (2. order) :-0.1203479E-04 (-0.4060443E-07)
number of electron 87.9999993 magnetization
augmentation part 3.4930739 magnetization
Broyden mixing:
rms(total) = 0.72515E-04 rms(broyden)= 0.71351E-04
rms(prec ) = 0.79904E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
8.6406 6.6237 4.2214 2.5518 2.5518 1.9387 1.5773 1.5773 0.8859 0.8859
1.0387 1.0387 1.0925 1.0925 1.0873 1.0873 0.7841 0.7841 1.0770 1.0770
0.9152 0.9152 0.9036 0.9036 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.50258514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43901509
PAW double counting = 7425.21813955 -7404.43774781
entropy T*S EENTRO = 0.02768483
eigenvalues EBANDS = -1032.05937503
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28575483 eV
energy without entropy = -202.31343966 energy(sigma->0) = -202.29498311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 129
total energy-change (2. order) :-0.2687230E-05 (-0.1066817E-07)
number of electron 87.9999993 magnetization
augmentation part 3.4930739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.90629905
Ewald energy TEWEN = 6566.43356310
-Hartree energ DENC = -9449.50345826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43905270
PAW double counting = 7425.22996295 -7404.44956649
entropy T*S EENTRO = 0.02768481
eigenvalues EBANDS = -1032.05854692
atomic energy EATOM = 3411.68925153
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.28575752 eV
energy without entropy = -202.31344233 energy(sigma->0) = -202.29498579
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.0239 2 -93.1022 3 -57.5798 4 -57.5247 5 -59.0798
6 -59.1713 7 -57.6786 8 -57.2805 9 -59.3831 10 -59.2545
11 -79.7024 12 -79.7999 13 -79.9658 14 -79.8610 15 -41.3636
16 -41.3375 17 -41.4051 18 -41.2714 19 -41.3529 20 -41.3464
21 -41.3549 22 -41.2246 23 -41.3242 24 -41.0116 25 -41.3363
26 -41.4308 27 -41.4331 28 -41.4723 29 -41.4694 30 -41.1705
31 -41.3348 32 -41.1873 33 -41.5510 34 -41.6681 35 -41.6015
36 -41.5447 37 -41.5192 38 -41.5252
E-fermi : -5.6561 XC(G=0): -0.8913 alpha+bet : -0.4533
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8867 2.00000
2 -24.7161 2.00000
3 -24.4394 2.00000
4 -24.2781 2.00000
5 -17.2041 2.00000
6 -17.0693 2.00000
7 -16.4726 2.00000
8 -16.3839 2.00000
9 -16.2980 2.00000
10 -16.1884 2.00000
11 -16.0480 2.00000
12 -15.9901 2.00000
13 -12.4891 2.00000
14 -12.2905 2.00000
15 -11.4826 2.00000
16 -11.2770 2.00000
17 -10.6780 2.00000
18 -10.6498 2.00000
19 -10.4513 2.00000
20 -10.3798 2.00000
21 -10.3200 2.00000
22 -10.1961 2.00000
23 -10.1572 2.00000
24 -10.0718 2.00000
25 -9.7393 2.00000
26 -9.5737 2.00000
27 -9.2551 2.00000
28 -9.1687 2.00000
29 -8.9709 2.00000
30 -8.9283 2.00000
31 -8.8517 2.00000
32 -8.7119 2.00000
33 -8.5051 2.00000
34 -8.4541 2.00000
35 -7.4170 2.00000
36 -7.3538 2.00000
37 -7.0167 2.00000
38 -6.8653 2.00000
39 -6.6359 2.00000
40 -6.2847 2.00008
41 -6.1552 2.00236
42 -6.0776 2.01113
43 -5.8313 2.01399
44 -5.8132 1.97243
45 -0.5478 -0.00000
46 -0.2035 0.00000
47 -0.0331 0.00000
48 0.0844 0.00000
49 0.1850 0.00000
50 0.3893 0.00000
51 0.4185 0.00000
52 0.4559 0.00000
53 0.5424 0.00000
54 0.6397 0.00000
55 0.7315 0.00000
56 0.8057 0.00000
57 0.8217 0.00000
58 0.8770 0.00000
59 0.8814 0.00000
60 0.9455 0.00000
61 1.0018 0.00000
62 1.0165 0.00000
63 1.0856 0.00000
64 1.1102 0.00000
65 1.1981 0.00000
66 1.2087 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
19.553 27.286 -0.005 0.006 0.009 -0.009 0.011 0.017
27.286 38.084 -0.006 0.008 0.013 -0.012 0.015 0.024
-0.005 -0.006 4.341 0.001 -0.002 8.098 0.001 -0.003
0.006 0.008 0.001 4.344 -0.001 0.001 8.104 -0.002
0.009 0.013 -0.002 -0.001 4.343 -0.003 -0.002 8.102
-0.009 -0.012 8.098 0.001 -0.003 15.116 0.002 -0.005
0.011 0.015 0.001 8.104 -0.002 0.002 15.127 -0.005
0.017 0.024 -0.003 -0.002 8.102 -0.005 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.018 -4.941 -0.742 0.844 0.947 0.317 -0.362 -0.402
-4.941 2.618 0.546 -0.625 -0.708 -0.216 0.247 0.277
-0.742 0.546 4.363 0.125 -0.470 -1.214 -0.063 0.242
0.844 -0.625 0.125 5.196 -0.447 -0.062 -1.661 0.219
0.947 -0.708 -0.470 -0.447 4.790 0.241 0.219 -1.447
0.317 -0.216 -1.214 -0.062 0.241 0.356 0.028 -0.104
-0.362 0.247 -0.063 -1.661 0.219 0.028 0.553 -0.094
-0.402 0.277 0.242 0.219 -1.447 -0.104 -0.094 0.459
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.90630 5.90630 5.90630
Ewald 1802.57257 2301.13926 2462.71938 -166.55926 367.16772 -200.13047
Hartree 2806.63321 3248.35685 3394.51621 -126.82029 280.62012 -257.96262
E(xc) -341.54544 -341.15525 -341.05016 -0.08169 0.23637 0.23969
Local -5510.77380 -6425.85660 -6724.02795 286.14070 -633.21805 468.95883
n-local -130.96420 -126.53836 -129.80293 -0.57404 0.47179 4.41013
augment 17.54774 15.96926 16.37091 0.18517 -0.63521 -1.33227
Kinetic 1346.15562 1317.09434 1310.00108 7.78807 -14.06828 -14.35041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4680101 -5.0842039 -5.3671667 0.0786503 0.5744699 -0.1671209
in kB -1.4461706 -1.6456154 -1.7372026 0.0254569 0.1859399 -0.0540924
external PRESSURE = -1.6096629 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.138E+03 -.465E+02 0.367E+02 -.141E+03 0.476E+02 -.382E+02 0.182E+01 -.976E+00 0.139E+01 -.162E-03 0.211E-03 -.364E-03
-.848E+02 -.858E+02 0.682E+02 0.854E+02 0.886E+02 -.702E+02 -.710E+00 -.256E+01 0.170E+01 0.262E-03 -.217E-03 -.199E-03
0.792E+02 -.158E+03 0.510E+02 -.791E+02 0.155E+03 -.502E+02 -.946E-01 0.309E+01 -.769E+00 0.115E-04 0.989E-04 -.104E-03
0.188E+03 0.377E+02 0.488E+02 -.185E+03 -.367E+02 -.476E+02 -.273E+01 -.102E+01 -.115E+01 -.150E-03 0.119E-04 -.139E-03
-.375E+02 -.734E+02 -.211E+03 0.418E+02 0.755E+02 0.215E+03 -.417E+01 -.205E+01 -.419E+01 0.459E-03 0.307E-03 0.328E-03
0.448E+02 0.236E+03 0.635E+02 -.441E+02 -.243E+03 -.651E+02 -.701E+00 0.624E+01 0.160E+01 0.199E-03 -.324E-03 -.119E-03
-.165E+03 -.897E+02 0.599E+02 0.162E+03 0.877E+02 -.588E+02 0.261E+01 0.194E+01 -.120E+01 -.139E-03 -.201E-03 0.858E-04
0.375E+01 -.116E+03 0.122E+03 -.226E+01 0.115E+03 -.121E+03 -.128E+01 0.169E+01 -.125E+01 0.404E-03 -.125E-03 0.267E-04
-.164E+03 -.295E+02 -.204E+03 0.168E+03 0.303E+02 0.209E+03 -.390E+01 -.711E+00 -.500E+01 0.137E-03 -.250E-04 -.156E-03
-.121E+03 0.227E+03 -.326E+01 0.123E+03 -.232E+03 0.559E+01 -.199E+01 0.574E+01 -.222E+01 -.230E-04 0.516E-03 -.166E-03
0.242E+03 0.486E+02 -.187E+03 -.272E+03 -.646E+02 0.195E+03 0.297E+02 0.161E+02 -.766E+01 0.194E-03 0.845E-04 0.944E-04
0.836E+01 0.673E+01 0.494E+02 0.167E+02 0.153E+02 -.515E+02 -.253E+02 -.220E+02 0.213E+01 0.415E-03 -.832E-04 -.215E-03
-.236E+01 -.189E+02 -.138E+03 -.297E+02 0.126E+02 0.140E+03 0.320E+02 0.625E+01 -.215E+01 0.457E-03 -.666E-04 -.257E-03
-.720E+02 0.945E+02 0.234E+03 0.577E+02 -.893E+02 -.263E+03 0.144E+02 -.534E+01 0.286E+02 0.183E-03 0.812E-05 0.160E-03
0.680E+02 -.568E+02 0.487E+01 -.727E+02 0.592E+02 -.445E+01 0.471E+01 -.248E+01 -.382E+00 0.215E-04 0.687E-06 -.273E-04
0.617E+01 -.353E+02 0.701E+02 -.467E+01 0.355E+02 -.753E+02 -.150E+01 -.245E+00 0.518E+01 0.537E-05 0.248E-04 -.141E-05
-.209E+02 -.695E+02 -.226E+02 0.245E+02 0.725E+02 0.254E+02 -.351E+01 -.300E+01 -.277E+01 0.648E-05 0.124E-04 -.329E-04
0.799E+02 -.225E+01 -.328E+02 -.837E+02 0.313E+01 0.366E+02 0.379E+01 -.870E+00 -.374E+01 -.200E-04 -.766E-05 -.471E-04
0.413E+02 0.672E+02 0.191E+02 -.412E+02 -.726E+02 -.201E+02 -.165E-01 0.530E+01 0.984E+00 -.336E-04 0.119E-04 -.217E-04
0.545E+02 -.203E+02 0.605E+02 -.561E+02 0.227E+02 -.650E+02 0.165E+01 -.241E+01 0.450E+01 -.146E-04 -.583E-05 -.108E-05
-.200E+02 -.725E+02 -.212E+02 0.218E+02 0.772E+02 0.197E+02 -.193E+01 -.480E+01 0.159E+01 0.527E-04 0.473E-04 0.240E-04
-.444E+02 0.312E+02 -.480E+02 0.485E+02 -.345E+02 0.485E+02 -.431E+01 0.338E+01 -.513E+00 0.654E-04 0.877E-05 0.308E-04
0.292E+02 -.160E+02 -.840E+02 -.315E+02 0.167E+02 0.888E+02 0.243E+01 -.636E+00 -.496E+01 0.453E-04 0.343E-04 0.317E-04
0.340E+02 0.149E+02 0.626E+02 -.377E+02 -.186E+02 -.648E+02 0.358E+01 0.363E+01 0.214E+01 0.102E-03 -.670E-05 -.160E-04
0.178E+02 0.417E+02 0.784E+02 -.181E+02 -.424E+02 -.837E+02 0.348E+00 0.672E+00 0.543E+01 0.377E-04 -.367E-04 -.648E-04
0.523E+02 0.728E+02 -.185E+02 -.561E+02 -.755E+02 0.208E+02 0.399E+01 0.288E+01 -.230E+01 -.657E-05 -.568E-04 -.426E-05
-.363E+02 -.177E+02 0.730E+02 0.367E+02 0.177E+02 -.781E+02 -.291E+00 -.722E-01 0.528E+01 -.265E-04 -.369E-04 0.125E-03
-.852E+02 0.654E+01 -.797E+01 0.899E+02 -.862E+01 0.981E+01 -.465E+01 0.204E+01 -.180E+01 -.111E-03 0.823E-05 -.200E-04
-.296E+02 -.760E+02 -.604E+01 0.294E+02 0.810E+02 0.760E+01 0.247E+00 -.508E+01 -.153E+01 -.459E-05 -.125E-03 -.147E-04
0.199E+02 -.637E+02 -.144E+02 -.228E+02 0.668E+02 0.182E+02 0.287E+01 -.297E+01 -.367E+01 0.769E-04 0.120E-05 -.154E-04
-.346E+02 0.650E+02 -.161E+02 0.394E+02 -.671E+02 0.178E+02 -.487E+01 0.209E+01 -.174E+01 0.110E-03 -.309E-04 -.993E-05
-.162E+02 -.570E+02 0.664E+02 0.179E+02 0.603E+02 -.703E+02 -.174E+01 -.326E+01 0.390E+01 0.499E-04 -.207E-04 0.161E-04
-.296E+02 -.680E+02 -.481E+02 0.300E+02 0.732E+02 0.497E+02 -.340E+00 -.524E+01 -.162E+01 0.175E-04 -.208E-04 -.418E-04
-.867E+02 0.170E+02 -.197E+02 0.918E+02 -.187E+02 0.184E+02 -.507E+01 0.174E+01 0.123E+01 -.249E-04 -.838E-07 -.422E-04
-.665E+01 0.324E+02 -.796E+02 0.487E+01 -.354E+02 0.840E+02 0.176E+01 0.301E+01 -.438E+01 0.342E-04 -.314E-05 -.534E-04
-.828E+02 0.403E+02 0.141E+02 0.883E+02 -.411E+02 -.151E+02 -.543E+01 0.805E+00 0.923E+00 -.713E-04 0.762E-04 0.309E-05
0.117E+02 0.794E+02 0.326E+02 -.145E+02 -.836E+02 -.351E+02 0.285E+01 0.416E+01 0.246E+01 0.413E-04 0.107E-03 0.774E-05
-.142E+02 0.485E+02 -.620E+02 0.133E+02 -.488E+02 0.676E+02 0.918E+00 0.326E+00 -.549E+01 0.274E-04 0.600E-04 -.724E-04
-----------------------------------------------------------------------------------------------
-.352E+02 -.536E+01 -.854E+01 0.114E-12 0.171E-12 -.270E-12 0.352E+02 0.537E+01 0.854E+01 0.263E-02 0.239E-03 -.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07513 7.47173 7.35253 -0.470665 0.094929 -0.052546
11.96187 7.39955 6.27212 -0.139290 0.280819 -0.248254
7.25660 9.24344 6.74705 -0.025818 -0.014461 0.058165
5.42965 6.77352 6.75665 0.059143 0.006685 0.044538
7.93085 7.94884 9.90032 0.129818 0.010635 0.090807
8.41508 5.23222 6.48179 -0.044433 -0.263943 0.015865
13.53255 8.32460 5.81131 0.070491 0.016736 -0.032307
10.53186 8.29946 5.46154 0.220176 -0.139419 -0.033806
12.65260 7.42850 8.97217 0.143376 0.075692 0.108182
12.41463 4.65845 6.13015 -0.089042 0.016421 0.115244
6.95593 7.41197 9.01040 0.066063 0.088552 -0.071894
8.38014 6.61389 6.80569 -0.144568 0.030476 -0.040004
11.72720 7.27944 7.91067 -0.032221 0.001847 -0.075263
11.95661 5.88771 5.59648 0.017558 -0.121003 -0.102394
6.27835 9.74616 6.83091 0.027832 -0.035422 0.036290
7.55802 9.28658 5.68976 -0.005945 -0.064337 0.020713
7.97609 9.84619 7.31813 0.063830 -0.014631 0.035011
4.65662 6.95675 7.51819 0.021300 0.011747 0.010671
5.44371 5.69322 6.55814 0.038897 -0.049845 0.022712
5.10248 7.27189 5.83148 0.055458 0.000354 -0.025980
8.31859 8.93344 9.56101 -0.122455 -0.156013 0.071365
8.79669 7.26472 10.00583 -0.139633 0.079381 -0.004659
7.44973 8.07731 10.88694 0.123451 0.004015 -0.122429
9.82907 7.58376 5.02287 -0.030086 -0.023369 -0.024655
8.34056 5.09844 5.38346 0.057438 -0.010781 0.175184
7.59121 4.65654 6.95592 0.177875 0.126880 -0.058393
13.58518 8.33620 4.70618 0.031410 -0.027588 0.147134
14.47591 7.90230 6.18529 -0.000360 -0.032938 0.039579
13.47328 9.37784 6.13653 0.011114 -0.079680 0.031230
9.97613 8.89561 6.18716 -0.045666 0.143594 0.123946
9.37760 4.81373 6.82814 -0.141624 0.036919 -0.077918
10.89916 8.96496 4.66847 0.041636 0.049769 -0.039351
12.72169 8.48596 9.29290 0.007388 -0.089615 -0.048412
13.66791 7.07747 8.70996 -0.038821 0.036429 -0.025049
12.30449 6.83445 9.83296 -0.026772 0.007872 -0.040222
13.49029 4.50650 5.94743 0.085514 0.014521 -0.066056
11.85608 3.84159 5.64679 0.048129 -0.008252 -0.023458
12.23591 4.59865 7.21647 -0.000495 -0.002978 0.066414
-----------------------------------------------------------------------------------
total drift: -0.001513 0.006747 -0.008999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -202.2857575169 eV
energy without entropy= -202.3134423296 energy(sigma->0) = -202.29498579
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 0.961 0.323 1.957
2 0.672 0.959 0.325 1.956
3 0.671 1.502 0.017 2.190
4 0.670 1.503 0.017 2.190
5 0.665 1.442 0.040 2.147
6 0.665 1.443 0.041 2.148
7 0.671 1.498 0.017 2.186
8 0.673 1.511 0.017 2.202
9 0.665 1.447 0.041 2.154
10 0.666 1.452 0.042 2.159
11 1.241 2.929 0.012 4.182
12 1.238 2.941 0.012 4.191
13 1.235 2.942 0.012 4.189
14 1.237 2.942 0.012 4.191
15 0.161 0.002 0.000 0.164
16 0.161 0.002 0.000 0.164
17 0.162 0.002 0.000 0.164
18 0.161 0.002 0.000 0.163
19 0.162 0.002 0.000 0.164
20 0.162 0.002 0.000 0.164
21 0.165 0.002 0.000 0.167
22 0.165 0.002 0.000 0.167
23 0.166 0.002 0.000 0.168
24 0.162 0.002 0.000 0.164
25 0.166 0.002 0.000 0.168
26 0.165 0.002 0.000 0.167
27 0.160 0.002 0.000 0.163
28 0.162 0.002 0.000 0.164
29 0.161 0.002 0.000 0.163
30 0.163 0.002 0.000 0.166
31 0.166 0.002 0.000 0.168
32 0.163 0.002 0.000 0.165
33 0.166 0.002 0.000 0.168
34 0.166 0.002 0.000 0.169
35 0.167 0.002 0.000 0.169
36 0.167 0.002 0.000 0.169
37 0.167 0.002 0.000 0.169
38 0.167 0.002 0.000 0.169
--------------------------------------------------
tot 15.58 25.52 0.93 42.03
total amount of memory used by VASP MPI-rank0 292522. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3482. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 116. kBytes
wavefun : 31752. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 53.520
User time (sec): 45.049
System time (sec): 8.470
Elapsed time (sec): 54.979
Maximum memory used (kb): 907668.
Average memory used (kb): N/A
Minor page faults: 269741
Major page faults: 0
Voluntary context switches: 6290