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 2026.02.01 00:03:54
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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.054 0.06 0.006 0.131 0.186 0.011 0.002 0.049 0.004 0 2*0.001 -0.001 0.003 0.001 6*0 -0.003 0.746
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.481 0.508 0.530- 2 1.65 3 1.66
2 0.341 0.466 0.569- 1 1.65 23 1.69 4 1.91 5 1.94
3 0.580 0.633 0.518- 9 1.50 1 1.66 7 1.87 6 1.87
4 0.341 0.283 0.624- 12 1.07 11 1.08 10 1.08 2 1.91
5 0.255 0.456 0.399- 14 1.09 15 1.10 13 1.10 2 1.94
6 0.625 0.692 0.689- 16 1.10 18 1.10 17 1.10 3 1.87
7 0.714 0.574 0.419- 19 1.10 20 1.10 21 1.10 3 1.87
8 0.318 0.524 0.753-
9 0.518 0.746 0.447- 3 1.50
10 0.249 0.253 0.649- 4 1.08
11 0.397 0.274 0.713- 4 1.08
12 0.376 0.221 0.547- 4 1.07
13 0.163 0.419 0.415- 5 1.10
14 0.307 0.389 0.335- 5 1.09
15 0.253 0.557 0.356- 5 1.10
16 0.546 0.726 0.747- 6 1.10
17 0.689 0.776 0.682- 6 1.10
18 0.670 0.612 0.746- 6 1.10
19 0.686 0.540 0.319- 7 1.10
20 0.760 0.491 0.470- 7 1.10
21 0.780 0.656 0.406- 7 1.10
22 0.196 0.628 0.652- 23 0.77
23 0.254 0.588 0.635- 22 0.77 2 1.69
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 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 structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.481350140 0.508435510 0.529501310
0.341194270 0.466288930 0.568636620
0.580264480 0.633389410 0.518341320
0.340719970 0.283244460 0.624331240
0.255456520 0.456208610 0.399062260
0.625099110 0.692041270 0.689255870
0.713619270 0.574450470 0.419136630
0.318011100 0.523691020 0.753039320
0.518180340 0.746340710 0.446541490
0.249058650 0.252669880 0.648982730
0.396685550 0.274358670 0.712603940
0.376436880 0.221082330 0.546655530
0.162748690 0.418823110 0.414783390
0.307195640 0.389354330 0.335272980
0.252980220 0.556679670 0.355549530
0.545509350 0.725920120 0.746557710
0.689092520 0.776303010 0.681751880
0.670037630 0.611671200 0.745784860
0.686219710 0.539921960 0.319157820
0.760165190 0.491429740 0.470013740
0.779959400 0.655780660 0.406211930
0.195871080 0.628433800 0.652374960
0.253769640 0.588080760 0.634839910
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.62, 16.62 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 = 2 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. 17.94 16.31 16.31*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
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= -0.277E-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 = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
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
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 15
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 : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.48135014 0.50843551 0.52950131
0.34119427 0.46628893 0.56863662
0.58026448 0.63338941 0.51834132
0.34071997 0.28324446 0.62433124
0.25545652 0.45620861 0.39906226
0.62509911 0.69204127 0.68925587
0.71361927 0.57445047 0.41913663
0.31801110 0.52369102 0.75303932
0.51818034 0.74634071 0.44654149
0.24905865 0.25266988 0.64898273
0.39668555 0.27435867 0.71260394
0.37643688 0.22108233 0.54665553
0.16274869 0.41882311 0.41478339
0.30719564 0.38935433 0.33527298
0.25298022 0.55667967 0.35554953
0.54550935 0.72592012 0.74655771
0.68909252 0.77630301 0.68175188
0.67003763 0.61167120 0.74578486
0.68621971 0.53992196 0.31915782
0.76016519 0.49142974 0.47001374
0.77995940 0.65578066 0.40621193
0.19587108 0.62843380 0.65237496
0.25376964 0.58808076 0.63483991
position of ions in cartesian coordinates (Angst):
5.29485154 5.08435510 5.29501310
3.75313697 4.66288930 5.68636620
6.38290928 6.33389410 5.18341320
3.74791967 2.83244460 6.24331240
2.81002172 4.56208610 3.99062260
6.87609021 6.92041270 6.89255870
7.84981197 5.74450470 4.19136630
3.49812210 5.23691020 7.53039320
5.69998374 7.46340710 4.46541490
2.73964515 2.52669880 6.48982730
4.36354105 2.74358670 7.12603940
4.14080568 2.21082330 5.46655530
1.79023559 4.18823110 4.14783390
3.37915204 3.89354330 3.35272980
2.78278242 5.56679670 3.55549530
6.00060285 7.25920120 7.46557710
7.58001772 7.76303010 6.81751880
7.37041393 6.11671200 7.45784860
7.54841681 5.39921960 3.19157820
8.36181709 4.91429740 4.70013740
8.57955340 6.55780660 4.06211930
2.15458188 6.28433800 6.52374960
2.79146604 5.88080760 6.34839910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 133287. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2260. kBytes
fftplans : 9805. kBytes
grid : 39441. kBytes
one-center: 141. kBytes
wavefun : 51640. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.2510000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2241
Maximum index for augmentation-charges 1000 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3204680E+03 (-0.1383814E+04)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2402.35483928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.77476795
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00631908
eigenvalues EBANDS = -317.30036374
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.46795887 eV
energy without entropy = 320.47427795 energy(sigma->0) = 320.47006523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3655972E+03 (-0.3512782E+03)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2402.35483928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.77476795
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00143605
eigenvalues EBANDS = -682.90529133
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.12921359 eV
energy without entropy = -45.13064964 energy(sigma->0) = -45.12969228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.8451366E+02 (-0.8393797E+02)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2402.35483928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.77476795
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.01549130
eigenvalues EBANDS = -767.43300330
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.64287031 eV
energy without entropy = -129.65836161 energy(sigma->0) = -129.64803407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4309226E+01 (-0.4293027E+01)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2402.35483928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.77476795
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.01988265
eigenvalues EBANDS = -771.74662078
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.95209644 eV
energy without entropy = -133.97197909 energy(sigma->0) = -133.95872399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1109242E+00 (-0.1108510E+00)
number of electron 50.0000096 magnetization 0.7863281
augmentation part 1.7263260 magnetization 0.7358528
Broyden mixing:
rms(total) = 0.23669E+01 rms(broyden)= 0.23660E+01
rms(prec ) = 0.30694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2402.35483928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.77476795
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.01971541
eigenvalues EBANDS = -771.85737774
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.06302065 eV
energy without entropy = -134.08273605 energy(sigma->0) = -134.06959245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1642731E+02 (-0.4429440E+01)
number of electron 50.0000084 magnetization 0.4716073
augmentation part 1.2797093 magnetization 0.4012840
Broyden mixing:
rms(total) = 0.11779E+01 rms(broyden)= 0.11772E+01
rms(prec ) = 0.13642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2522.10033586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.98852682
PAW double counting = 2341.25780021 -2312.77172807
entropy T*S EENTRO = 0.01290387
eigenvalues EBANDS = -641.58762888
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.63570566 eV
energy without entropy = -117.64860952 energy(sigma->0) = -117.64000694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1464448E+01 (-0.4624466E+00)
number of electron 50.0000082 magnetization 0.2148281
augmentation part 1.2322720 magnetization 0.1871966
Broyden mixing:
rms(total) = 0.59878E+00 rms(broyden)= 0.59868E+00
rms(prec ) = 0.70935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
1.0392 1.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2561.97429583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.43467366
PAW double counting = 3531.60690740 -3503.31362656
entropy T*S EENTRO = 0.01181132
eigenvalues EBANDS = -602.50148433
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.17125810 eV
energy without entropy = -116.18306941 energy(sigma->0) = -116.17519520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.5746150E+00 (-0.7274599E-01)
number of electron 50.0000083 magnetization 0.0713118
augmentation part 1.2346579 magnetization 0.0218073
Broyden mixing:
rms(total) = 0.24221E+00 rms(broyden)= 0.24219E+00
rms(prec ) = 0.31341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
2.0039 1.1846 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2589.79508451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.20503895
PAW double counting = 4216.62868956 -4188.41901619
entropy T*S EENTRO = 0.01220686
eigenvalues EBANDS = -575.79323405
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.59664313 eV
energy without entropy = -115.60884999 energy(sigma->0) = -115.60071209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2033265E+00 (-0.2076250E-01)
number of electron 50.0000083 magnetization 0.0559837
augmentation part 1.2285346 magnetization 0.0078971
Broyden mixing:
rms(total) = 0.74119E-01 rms(broyden)= 0.74101E-01
rms(prec ) = 0.12504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
2.2477 1.2542 0.8767 0.7265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2610.92110509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.48714559
PAW double counting = 4620.87904971 -4592.70044546
entropy T*S EENTRO = 0.01222835
eigenvalues EBANDS = -555.71494596
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39331660 eV
energy without entropy = -115.40554495 energy(sigma->0) = -115.39739271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1452218E-01 (-0.2203464E-02)
number of electron 50.0000082 magnetization 0.0514002
augmentation part 1.2267350 magnetization 0.0052921
Broyden mixing:
rms(total) = 0.46479E-01 rms(broyden)= 0.46473E-01
rms(prec ) = 0.93001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
2.2196 1.3754 0.9036 0.9036 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2615.64517130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.67676811
PAW double counting = 4643.59338689 -4615.40075289
entropy T*S EENTRO = 0.01217827
eigenvalues EBANDS = -551.17995974
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.37879441 eV
energy without entropy = -115.39097268 energy(sigma->0) = -115.38285384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.7178018E-02 (-0.7197295E-03)
number of electron 50.0000082 magnetization 0.0416760
augmentation part 1.2279766 magnetization -0.0000888
Broyden mixing:
rms(total) = 0.26333E-01 rms(broyden)= 0.26329E-01
rms(prec ) = 0.65477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.3468 2.3468 1.0804 0.9815 0.8598 0.6378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2620.14250011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.78918678
PAW double counting = 4623.16154305 -4594.94215728
entropy T*S EENTRO = 0.01206487
eigenvalues EBANDS = -546.81450996
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.37161640 eV
energy without entropy = -115.38368126 energy(sigma->0) = -115.37563802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2961538E-02 (-0.1363952E-02)
number of electron 50.0000082 magnetization 0.0382504
augmentation part 1.2266244 magnetization 0.0029234
Broyden mixing:
rms(total) = 0.17821E-01 rms(broyden)= 0.17818E-01
rms(prec ) = 0.35383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
2.6653 2.6653 1.1328 0.9158 0.9158 0.7257 0.6279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2628.15750300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.99815933
PAW double counting = 4593.48125343 -4565.23235835
entropy T*S EENTRO = 0.01193276
eigenvalues EBANDS = -539.03489528
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.36865486 eV
energy without entropy = -115.38058762 energy(sigma->0) = -115.37263245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.2057018E-02 (-0.2571906E-03)
number of electron 50.0000082 magnetization 0.0336649
augmentation part 1.2256873 magnetization -0.0002847
Broyden mixing:
rms(total) = 0.12194E-01 rms(broyden)= 0.12192E-01
rms(prec ) = 0.26002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
3.1300 2.4620 1.2375 1.2375 0.9037 0.9037 0.7096 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2630.13947818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03969582
PAW double counting = 4587.40489050 -4559.15535384
entropy T*S EENTRO = 0.01190601
eigenvalues EBANDS = -537.09712845
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.37071188 eV
energy without entropy = -115.38261789 energy(sigma->0) = -115.37468055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.8134293E-02 (-0.3339867E-03)
number of electron 50.0000082 magnetization 0.0326546
augmentation part 1.2255206 magnetization 0.0002824
Broyden mixing:
rms(total) = 0.78822E-02 rms(broyden)= 0.78793E-02
rms(prec ) = 0.15241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
3.8824 2.4055 2.0876 1.2262 0.9021 0.9021 0.8365 0.6978 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2632.29789596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.05458092
PAW double counting = 4581.09004519 -4552.84419580
entropy T*S EENTRO = 0.01187812
eigenvalues EBANDS = -534.95801489
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.37884617 eV
energy without entropy = -115.39072429 energy(sigma->0) = -115.38280554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.4385152E-02 (-0.6489554E-04)
number of electron 50.0000082 magnetization 0.0326498
augmentation part 1.2253331 magnetization 0.0011885
Broyden mixing:
rms(total) = 0.52004E-02 rms(broyden)= 0.51996E-02
rms(prec ) = 0.10028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
4.7763 2.4597 2.4597 1.1746 1.1746 0.9564 0.9564 0.8481 0.6630 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.11848878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.05644108
PAW double counting = 4581.28757356 -4553.04318288
entropy T*S EENTRO = 0.01186254
eigenvalues EBANDS = -534.14219309
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.38323132 eV
energy without entropy = -115.39509386 energy(sigma->0) = -115.38718550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.4715856E-02 (-0.1040837E-03)
number of electron 50.0000082 magnetization 0.0327269
augmentation part 1.2257964 magnetization 0.0020179
Broyden mixing:
rms(total) = 0.39218E-02 rms(broyden)= 0.39195E-02
rms(prec ) = 0.67988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
5.3854 2.5115 2.5115 1.1772 1.1772 0.9083 0.9083 0.9595 0.8105 0.6592
0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.50247617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.05048795
PAW double counting = 4583.89534683 -4555.65036656
entropy T*S EENTRO = 0.01184917
eigenvalues EBANDS = -533.75754466
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.38794718 eV
energy without entropy = -115.39979635 energy(sigma->0) = -115.39189690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2047205E-02 (-0.2401736E-04)
number of electron 50.0000082 magnetization 0.0324394
augmentation part 1.2256278 magnetization 0.0021466
Broyden mixing:
rms(total) = 0.20377E-02 rms(broyden)= 0.20372E-02
rms(prec ) = 0.42753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
5.9842 2.6602 2.5151 1.4462 1.2988 1.2988 0.9618 0.9618 0.8711 0.7469
0.6431 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.48312220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.04467241
PAW double counting = 4584.72732824 -4556.48221152
entropy T*S EENTRO = 0.01184326
eigenvalues EBANDS = -533.77326084
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.38999438 eV
energy without entropy = -115.40183764 energy(sigma->0) = -115.39394214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2369954E-02 (-0.3831412E-04)
number of electron 50.0000082 magnetization 0.0322019
augmentation part 1.2252907 magnetization 0.0023325
Broyden mixing:
rms(total) = 0.23441E-02 rms(broyden)= 0.23433E-02
rms(prec ) = 0.33856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
6.4966 3.2881 2.3073 2.2626 1.1673 1.1673 0.9575 0.9575 0.8887 0.8887
0.7139 0.6357 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.49707769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03993537
PAW double counting = 4587.24735794 -4559.00189282
entropy T*S EENTRO = 0.01183647
eigenvalues EBANDS = -533.75727986
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39236434 eV
energy without entropy = -115.40420080 energy(sigma->0) = -115.39630982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7643316E-03 (-0.8528120E-05)
number of electron 50.0000082 magnetization 0.0319798
augmentation part 1.2254041 magnetization 0.0023367
Broyden mixing:
rms(total) = 0.10257E-02 rms(broyden)= 0.10253E-02
rms(prec ) = 0.16030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
6.8506 3.6434 2.3624 2.3624 1.1880 1.1880 1.0308 1.0308 0.8877 0.8877
0.8144 0.7034 0.6222 0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.50241706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03798053
PAW double counting = 4587.76170938 -4559.51564680
entropy T*S EENTRO = 0.01183277
eigenvalues EBANDS = -533.75134373
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39312867 eV
energy without entropy = -115.40496144 energy(sigma->0) = -115.39707292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3301510E-03 (-0.4323494E-05)
number of electron 50.0000082 magnetization 0.0315651
augmentation part 1.2255238 magnetization 0.0020332
Broyden mixing:
rms(total) = 0.73601E-03 rms(broyden)= 0.73545E-03
rms(prec ) = 0.11490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
7.2100 4.0060 2.4645 2.4645 1.3285 1.3285 1.3067 0.9809 0.9809 0.8997
0.8997 0.7869 0.6974 0.6234 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.49040905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03711252
PAW double counting = 4586.82323709 -4558.57696307
entropy T*S EENTRO = 0.01183118
eigenvalues EBANDS = -533.76302374
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39345882 eV
energy without entropy = -115.40528999 energy(sigma->0) = -115.39740254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2815963E-03 (-0.2667190E-05)
number of electron 50.0000082 magnetization 0.0313847
augmentation part 1.2255084 magnetization 0.0020209
Broyden mixing:
rms(total) = 0.48785E-03 rms(broyden)= 0.48779E-03
rms(prec ) = 0.72113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
7.8087 4.6133 2.5744 2.5744 1.9585 1.2608 1.2608 0.9785 0.9785 0.9053
0.9053 0.8271 0.7698 0.6748 0.6226 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.49146682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03755886
PAW double counting = 4586.11597546 -4557.86984211
entropy T*S EENTRO = 0.01182860
eigenvalues EBANDS = -533.76255067
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39374041 eV
energy without entropy = -115.40556902 energy(sigma->0) = -115.39768328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6500599E-04 (-0.6218681E-06)
number of electron 50.0000082 magnetization 0.0312395
augmentation part 1.2254852 magnetization 0.0019704
Broyden mixing:
rms(total) = 0.23150E-03 rms(broyden)= 0.23145E-03
rms(prec ) = 0.40439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8261
8.0761 4.8258 2.7667 2.4335 2.0708 1.0250 1.0250 1.2445 1.2445 0.9312
0.9312 0.9942 0.8427 0.7281 0.6608 0.6216 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.48862110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03767760
PAW double counting = 4586.05814510 -4557.81211826
entropy T*S EENTRO = 0.01182715
eigenvalues EBANDS = -533.76547217
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39380542 eV
energy without entropy = -115.40563257 energy(sigma->0) = -115.39774780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3898564E-04 (-0.5665519E-06)
number of electron 50.0000082 magnetization 0.0310928
augmentation part 1.2254650 magnetization 0.0019351
Broyden mixing:
rms(total) = 0.16224E-03 rms(broyden)= 0.16211E-03
rms(prec ) = 0.27952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
8.2221 5.1048 2.9705 2.4008 2.2444 1.5219 1.2927 1.2927 1.0113 1.0113
0.9301 0.9301 0.9127 0.8182 0.7085 0.6461 0.6195 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.48469806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03760239
PAW double counting = 4586.08731768 -4557.84134832
entropy T*S EENTRO = 0.01182544
eigenvalues EBANDS = -533.76929978
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39384441 eV
energy without entropy = -115.40566984 energy(sigma->0) = -115.39778622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1817963E-04 (-0.2726809E-06)
number of electron 50.0000082 magnetization 0.0309816
augmentation part 1.2254599 magnetization 0.0019468
Broyden mixing:
rms(total) = 0.15283E-03 rms(broyden)= 0.15278E-03
rms(prec ) = 0.22564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
8.2997 5.3582 3.2650 2.4356 2.4356 1.7180 1.4940 1.0295 1.0295 1.0968
1.0968 0.9357 0.9357 0.8584 0.7649 0.6947 0.6383 0.6181 0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.48639228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03766032
PAW double counting = 4586.12721433 -4557.88127287
entropy T*S EENTRO = 0.01182354
eigenvalues EBANDS = -533.76765188
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39386259 eV
energy without entropy = -115.40568612 energy(sigma->0) = -115.39780376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.6796938E-05 (-0.1234751E-06)
number of electron 50.0000082 magnetization 0.0309816
augmentation part 1.2254599 magnetization 0.0019468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1207.81444962
-Hartree energ DENC = -2633.48787982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.03764689
PAW double counting = 4586.15485798 -4557.90890656
entropy T*S EENTRO = 0.01182215
eigenvalues EBANDS = -533.76616628
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.39386938 eV
energy without entropy = -115.40569153 energy(sigma->0) = -115.39781010
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -79.2747 2 -92.5851 3 -92.3557 4 -57.1125 5 -56.2269
6 -57.1390 7 -57.1289 8 -41.9848 9 -39.1632 10 -41.0421
11 -41.0295 12 -41.1969 13 -40.2268 14 -40.2265 15 -40.2067
16 -40.9096 17 -40.9604 18 -40.9383 19 -40.8838 20 -40.9058
21 -40.9517 22 -49.5502 23 -72.8408
E-fermi : -4.5840 XC(G=0): -2.4242 alpha+bet : -1.3241
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3459 1.00000
2 -20.9414 1.00000
3 -16.5284 1.00000
4 -16.3212 1.00000
5 -15.8557 1.00000
6 -15.2327 1.00000
7 -13.4888 1.00000
8 -12.0112 1.00000
9 -9.7730 1.00000
10 -9.2332 1.00000
11 -9.1533 1.00000
12 -8.9736 1.00000
13 -8.8293 1.00000
14 -8.8053 1.00000
15 -8.6828 1.00000
16 -8.6254 1.00000
17 -8.3384 1.00000
18 -8.0078 1.00000
19 -7.6769 1.00000
20 -7.4264 1.00000
21 -7.1681 1.00000
22 -6.1849 1.00000
23 -6.0847 1.00000
24 -5.4784 1.00000
25 -4.7679 1.01461
26 -2.1630 -0.00000
27 -0.0767 -0.00000
28 0.9104 0.00000
29 0.9451 0.00000
30 1.0450 0.00000
31 1.0847 0.00000
32 1.2421 0.00000
33 1.4018 0.00000
34 1.7671 0.00000
35 1.9751 0.00000
36 2.0204 0.00000
37 2.1056 0.00000
38 2.1789 0.00000
39 2.2465 0.00000
40 2.2799 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.3457 1.00000
2 -20.9412 1.00000
3 -16.5285 1.00000
4 -16.3210 1.00000
5 -15.8556 1.00000
6 -15.2324 1.00000
7 -13.4889 1.00000
8 -12.0112 1.00000
9 -9.7721 1.00000
10 -9.2330 1.00000
11 -9.1529 1.00000
12 -8.9726 1.00000
13 -8.8282 1.00000
14 -8.8053 1.00000
15 -8.6827 1.00000
16 -8.6249 1.00000
17 -8.3400 1.00000
18 -8.0093 1.00000
19 -7.6763 1.00000
20 -7.4251 1.00000
21 -7.1681 1.00000
22 -6.1838 1.00000
23 -6.0846 1.00000
24 -5.4780 1.00000
25 -4.7680 1.01476
26 -2.1592 -0.00000
27 0.0909 -0.00000
28 0.2980 -0.00000
29 1.1283 0.00000
30 1.2363 0.00000
31 1.3328 0.00000
32 1.4577 0.00000
33 1.5111 0.00000
34 1.5635 0.00000
35 1.6720 0.00000
36 1.6962 0.00000
37 2.0012 0.00000
38 2.0693 0.00000
39 2.3327 0.00000
40 2.4212 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.3458 1.00000
2 -20.9413 1.00000
3 -16.5285 1.00000
4 -16.3211 1.00000
5 -15.8556 1.00000
6 -15.2326 1.00000
7 -13.4887 1.00000
8 -12.0111 1.00000
9 -9.7728 1.00000
10 -9.2332 1.00000
11 -9.1532 1.00000
12 -8.9735 1.00000
13 -8.8292 1.00000
14 -8.8052 1.00000
15 -8.6826 1.00000
16 -8.6253 1.00000
17 -8.3381 1.00000
18 -8.0074 1.00000
19 -7.6769 1.00000
20 -7.4259 1.00000
21 -7.1683 1.00000
22 -6.1850 1.00000
23 -6.0849 1.00000
24 -5.4800 1.00000
25 -4.7656 1.01281
26 -2.1582 -0.00000
27 0.1783 -0.00000
28 0.2855 -0.00000
29 1.0804 0.00000
30 1.1248 0.00000
31 1.2761 0.00000
32 1.4000 0.00000
33 1.4566 0.00000
34 1.5787 0.00000
35 1.6302 0.00000
36 1.8162 0.00000
37 1.9699 0.00000
38 2.2497 0.00000
39 2.3897 0.00000
40 2.3936 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.3458 1.00000
2 -20.9413 1.00000
3 -16.5284 1.00000
4 -16.3211 1.00000
5 -15.8557 1.00000
6 -15.2326 1.00000
7 -13.4887 1.00000
8 -12.0112 1.00000
9 -9.7729 1.00000
10 -9.2327 1.00000
11 -9.1529 1.00000
12 -8.9736 1.00000
13 -8.8293 1.00000
14 -8.8053 1.00000
15 -8.6825 1.00000
16 -8.6247 1.00000
17 -8.3380 1.00000
18 -8.0078 1.00000
19 -7.6766 1.00000
20 -7.4272 1.00000
21 -7.1678 1.00000
22 -6.1856 1.00000
23 -6.0846 1.00000
24 -5.4782 1.00000
25 -4.7717 1.01749
26 -2.1551 -0.00000
27 0.1671 -0.00000
28 0.3160 -0.00000
29 1.0811 0.00000
30 1.1454 0.00000
31 1.2232 0.00000
32 1.3522 0.00000
33 1.4825 0.00000
34 1.5395 0.00000
35 1.6360 0.00000
36 1.7887 0.00000
37 2.0272 0.00000
38 2.1283 0.00000
39 2.3854 0.00000
40 2.4444 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -23.3459 1.00000
2 -20.9414 1.00000
3 -16.5286 1.00000
4 -16.3210 1.00000
5 -15.8557 1.00000
6 -15.2325 1.00000
7 -13.4891 1.00000
8 -12.0114 1.00000
9 -9.7720 1.00000
10 -9.2333 1.00000
11 -9.1532 1.00000
12 -8.9726 1.00000
13 -8.8286 1.00000
14 -8.8055 1.00000
15 -8.6828 1.00000
16 -8.6253 1.00000
17 -8.3401 1.00000
18 -8.0090 1.00000
19 -7.6766 1.00000
20 -7.4250 1.00000
21 -7.1687 1.00000
22 -6.1843 1.00000
23 -6.0853 1.00000
24 -5.4802 1.00000
25 -4.7663 1.01339
26 -2.1554 -0.00000
27 0.2793 -0.00000
28 0.4720 -0.00000
29 0.6335 -0.00000
30 0.7351 -0.00000
31 1.3256 0.00000
32 1.4397 0.00000
33 1.6728 0.00000
34 1.7528 0.00000
35 1.8655 0.00000
36 1.9535 0.00000
37 2.0111 0.00000
38 2.1234 0.00000
39 2.1993 0.00000
40 2.2769 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -23.3459 1.00000
2 -20.9413 1.00000
3 -16.5285 1.00000
4 -16.3210 1.00000
5 -15.8557 1.00000
6 -15.2325 1.00000
7 -13.4891 1.00000
8 -12.0113 1.00000
9 -9.7722 1.00000
10 -9.2328 1.00000
11 -9.1530 1.00000
12 -8.9727 1.00000
13 -8.8285 1.00000
14 -8.8057 1.00000
15 -8.6827 1.00000
16 -8.6246 1.00000
17 -8.3399 1.00000
18 -8.0096 1.00000
19 -7.6762 1.00000
20 -7.4261 1.00000
21 -7.1682 1.00000
22 -6.1851 1.00000
23 -6.0849 1.00000
24 -5.4785 1.00000
25 -4.7722 1.01790
26 -2.1525 -0.00000
27 0.3060 -0.00000
28 0.5039 -0.00000
29 0.5729 -0.00000
30 0.7240 -0.00000
31 1.3019 0.00000
32 1.5917 0.00000
33 1.6176 0.00000
34 1.7684 0.00000
35 1.8338 0.00000
36 1.8516 0.00000
37 1.9472 0.00000
38 2.0312 0.00000
39 2.2202 0.00000
40 2.4334 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.3458 1.00000
2 -20.9414 1.00000
3 -16.5285 1.00000
4 -16.3210 1.00000
5 -15.8557 1.00000
6 -15.2326 1.00000
7 -13.4887 1.00000
8 -12.0112 1.00000
9 -9.7728 1.00000
10 -9.2328 1.00000
11 -9.1531 1.00000
12 -8.9734 1.00000
13 -8.8295 1.00000
14 -8.8055 1.00000
15 -8.6824 1.00000
16 -8.6248 1.00000
17 -8.3378 1.00000
18 -8.0077 1.00000
19 -7.6767 1.00000
20 -7.4268 1.00000
21 -7.1681 1.00000
22 -6.1858 1.00000
23 -6.0850 1.00000
24 -5.4801 1.00000
25 -4.7698 1.01611
26 -2.1514 -0.00000
27 0.3821 -0.00000
28 0.4454 -0.00000
29 0.5968 -0.00000
30 0.8695 0.00000
31 1.2907 0.00000
32 1.3205 0.00000
33 1.5481 0.00000
34 1.6972 0.00000
35 1.7251 0.00000
36 1.8104 0.00000
37 1.8805 0.00000
38 2.0346 0.00000
39 2.0820 0.00000
40 2.4827 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -23.3459 1.00000
2 -20.9413 1.00000
3 -16.5286 1.00000
4 -16.3209 1.00000
5 -15.8556 1.00000
6 -15.2325 1.00000
7 -13.4889 1.00000
8 -12.0114 1.00000
9 -9.7719 1.00000
10 -9.2329 1.00000
11 -9.1531 1.00000
12 -8.9724 1.00000
13 -8.8286 1.00000
14 -8.8057 1.00000
15 -8.6827 1.00000
16 -8.6248 1.00000
17 -8.3397 1.00000
18 -8.0091 1.00000
19 -7.6763 1.00000
20 -7.4258 1.00000
21 -7.1686 1.00000
22 -6.1851 1.00000
23 -6.0853 1.00000
24 -5.4801 1.00000
25 -4.7703 1.01651
26 -2.1490 -0.00000
27 0.5030 -0.00000
28 0.5569 -0.00000
29 0.7492 0.00000
30 0.8759 0.00000
31 0.9249 0.00000
32 1.0204 0.00000
33 1.1799 0.00000
34 1.3147 0.00000
35 1.5999 0.00000
36 2.0351 0.00000
37 2.4429 0.00000
38 2.5610 0.00000
39 2.6048 0.00000
40 2.6133 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3421 1.00000
2 -20.9383 1.00000
3 -16.5269 1.00000
4 -16.3175 1.00000
5 -15.8555 1.00000
6 -15.2193 1.00000
7 -13.4865 1.00000
8 -12.0100 1.00000
9 -9.7713 1.00000
10 -9.2296 1.00000
11 -9.1524 1.00000
12 -8.9720 1.00000
13 -8.8273 1.00000
14 -8.8028 1.00000
15 -8.6807 1.00000
16 -8.6252 1.00000
17 -8.3336 1.00000
18 -8.0030 1.00000
19 -7.6737 1.00000
20 -7.4223 1.00000
21 -7.1629 1.00000
22 -6.1837 1.00000
23 -6.0804 1.00000
24 -5.4749 1.00000
25 -4.7387 0.98300
26 -2.1595 -0.00000
27 -0.0758 -0.00000
28 0.9115 0.00000
29 0.9461 0.00000
30 1.0464 0.00000
31 1.0859 0.00000
32 1.2428 0.00000
33 1.4026 0.00000
34 1.7681 0.00000
35 1.9759 0.00000
36 2.0213 0.00000
37 2.1069 0.00000
38 2.1797 0.00000
39 2.2475 0.00000
40 2.2811 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.3418 1.00000
2 -20.9381 1.00000
3 -16.5270 1.00000
4 -16.3173 1.00000
5 -15.8554 1.00000
6 -15.2190 1.00000
7 -13.4866 1.00000
8 -12.0099 1.00000
9 -9.7704 1.00000
10 -9.2294 1.00000
11 -9.1520 1.00000
12 -8.9710 1.00000
13 -8.8262 1.00000
14 -8.8028 1.00000
15 -8.6806 1.00000
16 -8.6247 1.00000
17 -8.3352 1.00000
18 -8.0044 1.00000
19 -7.6730 1.00000
20 -7.4210 1.00000
21 -7.1629 1.00000
22 -6.1826 1.00000
23 -6.0803 1.00000
24 -5.4746 1.00000
25 -4.7389 0.98326
26 -2.1557 -0.00000
27 0.0913 -0.00000
28 0.2996 -0.00000
29 1.1298 0.00000
30 1.2370 0.00000
31 1.3334 0.00000
32 1.4587 0.00000
33 1.5123 0.00000
34 1.5642 0.00000
35 1.6733 0.00000
36 1.6970 0.00000
37 2.0023 0.00000
38 2.0702 0.00000
39 2.3339 0.00000
40 2.4219 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.3420 1.00000
2 -20.9382 1.00000
3 -16.5270 1.00000
4 -16.3173 1.00000
5 -15.8555 1.00000
6 -15.2191 1.00000
7 -13.4864 1.00000
8 -12.0099 1.00000
9 -9.7712 1.00000
10 -9.2296 1.00000
11 -9.1523 1.00000
12 -8.9719 1.00000
13 -8.8271 1.00000
14 -8.8027 1.00000
15 -8.6805 1.00000
16 -8.6252 1.00000
17 -8.3333 1.00000
18 -8.0025 1.00000
19 -7.6737 1.00000
20 -7.4218 1.00000
21 -7.1631 1.00000
22 -6.1839 1.00000
23 -6.0806 1.00000
24 -5.4765 1.00000
25 -4.7365 0.97986
26 -2.1546 -0.00000
27 0.1791 -0.00000
28 0.2865 -0.00000
29 1.0818 0.00000
30 1.1257 0.00000
31 1.2770 0.00000
32 1.4008 0.00000
33 1.4574 0.00000
34 1.5797 0.00000
35 1.6313 0.00000
36 1.8173 0.00000
37 1.9710 0.00000
38 2.2509 0.00000
39 2.3904 0.00000
40 2.3952 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.3420 1.00000
2 -20.9382 1.00000
3 -16.5269 1.00000
4 -16.3174 1.00000
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24 -5.4747 1.00000
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40 2.4451 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -16.5271 1.00000
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24 -5.4767 1.00000
25 -4.7372 0.98085
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31 1.3268 0.00000
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33 1.6738 0.00000
34 1.7536 0.00000
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k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -23.3421 1.00000
2 -20.9383 1.00000
3 -16.5270 1.00000
4 -16.3173 1.00000
5 -15.8555 1.00000
6 -15.2191 1.00000
7 -13.4868 1.00000
8 -12.0101 1.00000
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11 -9.1520 1.00000
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16 -8.6245 1.00000
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18 -8.0046 1.00000
19 -7.6730 1.00000
20 -7.4220 1.00000
21 -7.1630 1.00000
22 -6.1839 1.00000
23 -6.0806 1.00000
24 -5.4751 1.00000
25 -4.7432 0.98898
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28 0.5046 -0.00000
29 0.5741 -0.00000
30 0.7261 -0.00000
31 1.3030 0.00000
32 1.5925 0.00000
33 1.6187 0.00000
34 1.7696 0.00000
35 1.8343 0.00000
36 1.8526 0.00000
37 1.9483 0.00000
38 2.0323 0.00000
39 2.2213 0.00000
40 2.4350 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.3420 1.00000
2 -20.9383 1.00000
3 -16.5270 1.00000
4 -16.3173 1.00000
5 -15.8555 1.00000
6 -15.2192 1.00000
7 -13.4864 1.00000
8 -12.0100 1.00000
9 -9.7711 1.00000
10 -9.2292 1.00000
11 -9.1522 1.00000
12 -8.9719 1.00000
13 -8.8274 1.00000
14 -8.8030 1.00000
15 -8.6803 1.00000
16 -8.6247 1.00000
17 -8.3330 1.00000
18 -8.0028 1.00000
19 -7.6734 1.00000
20 -7.4227 1.00000
21 -7.1629 1.00000
22 -6.1846 1.00000
23 -6.0807 1.00000
24 -5.4766 1.00000
25 -4.7407 0.98577
26 -2.1478 -0.00000
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28 0.4461 -0.00000
29 0.5977 -0.00000
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31 1.2916 0.00000
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33 1.5493 0.00000
34 1.6981 0.00000
35 1.7261 0.00000
36 1.8117 0.00000
37 1.8819 0.00000
38 2.0362 0.00000
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40 2.4845 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -23.3420 1.00000
2 -20.9383 1.00000
3 -16.5271 1.00000
4 -16.3172 1.00000
5 -15.8555 1.00000
6 -15.2191 1.00000
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29 0.7500 0.00000
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31 0.9264 0.00000
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33 1.1810 0.00000
34 1.3161 0.00000
35 1.6010 0.00000
36 2.0364 0.00000
37 2.4436 0.00000
38 2.5614 0.00000
39 2.6062 0.00000
40 2.6144 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.615 -16.678 -0.038 -0.017 0.021 0.047 0.022 -0.027
-16.678 20.459 0.048 0.022 -0.027 -0.061 -0.028 0.034
-0.038 0.048 -10.192 0.009 -0.066 12.580 -0.012 0.088
-0.017 0.022 0.009 -10.149 0.029 -0.012 12.522 -0.039
0.021 -0.027 -0.066 0.029 -10.254 0.088 -0.039 12.661
0.047 -0.061 12.580 -0.012 0.088 -15.443 0.017 -0.118
0.022 -0.028 -0.012 12.522 -0.039 0.017 -15.366 0.053
-0.027 0.034 0.088 -0.039 12.661 -0.118 0.053 -15.553
pseudopotential strength for first ion, spin component: 2
13.614 -16.676 -0.038 -0.017 0.021 0.047 0.022 -0.027
-16.676 20.457 0.048 0.022 -0.027 -0.060 -0.028 0.034
-0.038 0.048 -10.191 0.009 -0.066 12.578 -0.012 0.088
-0.017 0.022 0.009 -10.148 0.030 -0.012 12.520 -0.040
0.021 -0.027 -0.066 0.030 -10.252 0.088 -0.040 12.660
0.047 -0.060 12.578 -0.012 0.088 -15.441 0.016 -0.119
0.022 -0.028 -0.012 12.520 -0.040 0.016 -15.363 0.054
-0.027 0.034 0.088 -0.040 12.660 -0.119 0.054 -15.550
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.123 0.050 -0.079 0.050 0.020 -0.032
0.564 0.137 0.121 0.058 -0.070 0.023 0.010 -0.015
0.123 0.121 2.324 -0.022 0.124 0.317 -0.013 0.089
0.050 0.058 -0.022 2.207 -0.034 -0.013 0.250 -0.037
-0.079 -0.070 0.124 -0.034 2.448 0.089 -0.036 0.401
0.050 0.023 0.317 -0.013 0.089 0.050 -0.004 0.025
0.020 0.010 -0.013 0.250 -0.036 -0.004 0.032 -0.010
-0.032 -0.015 0.089 -0.037 0.401 0.025 -0.010 0.074
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.001 -0.001 -0.000 0.000 0.000
0.000 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.000
0.000 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8.19223 8.19223 8.19223
Ewald 904.74957 255.15061 47.91251 221.22319 128.60351 -112.60293
Hartree 1251.10650 755.16390 627.21367 193.48282 90.45929 -46.19171
E(xc) -184.53022 -184.76230 -184.97046 -0.00255 0.07540 -0.11847
Local -2617.77320 -1496.52006 -1173.88113 -426.19276 -216.74757 146.67496
n-local -26.35714 -26.98938 -26.65207 -1.99719 -0.96821 0.30442
augment -2.84661 -2.00090 -2.04988 0.28165 0.16637 0.15956
Kinetic 676.13524 692.18578 703.68428 6.67207 4.49955 4.85743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.6763768 0.4198799 -0.5508461 -6.5327712 6.0883467 -6.9167413
in kB 12.6373584 0.6115655 -0.8023210 -9.5151435 8.8678283 -10.0744056
external PRESSURE = 4.1488676 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.790E+02 0.631E+02 0.373E+02 0.877E+02 -.785E+02 -.443E+02 -.852E+01 0.154E+02 0.779E+01 0.590E-03 -.378E-03 -.215E-03
0.512E+02 0.536E+02 -.316E+02 -.561E+02 -.560E+02 0.240E+02 0.304E+01 0.164E+01 0.362E+01 0.863E-04 0.616E-04 -.197E-03
-.562E+02 -.100E+03 0.379E+02 0.581E+02 0.103E+03 -.382E+02 -.223E+01 -.263E+01 0.232E+00 0.299E-03 -.313E-03 0.803E-05
0.181E+02 0.108E+03 -.436E+02 -.183E+02 -.105E+03 0.427E+02 0.170E+00 -.111E+01 0.185E+01 -.154E-03 0.960E-04 -.258E-03
0.754E+02 0.207E+02 0.105E+03 -.731E+02 -.204E+02 -.100E+03 -.154E+01 -.248E+00 -.342E+01 -.457E-03 0.108E-04 0.128E-03
-.516E+02 -.587E+02 -.786E+02 0.505E+02 0.577E+02 0.759E+02 0.110E+01 0.980E+00 0.268E+01 0.542E-03 -.220E-03 -.210E-03
-.819E+02 0.360E+01 0.623E+02 0.794E+02 -.293E+01 -.609E+02 0.246E+01 -.702E+00 -.136E+01 0.550E-03 -.149E-03 0.122E-03
-.198E+01 0.523E+01 -.603E+02 0.220E+00 -.328E+01 0.598E+02 -.689E+00 0.572E+00 -.157E+01 -.586E-04 -.141E-04 -.450E-04
0.102E+02 -.440E+02 0.267E+02 -.115E+02 0.463E+02 -.281E+02 0.139E+01 -.224E+01 0.142E+01 0.976E-04 -.560E-04 0.462E-04
0.575E+02 0.357E+02 -.218E+02 -.633E+02 -.375E+02 0.232E+02 0.527E+01 0.164E+01 -.130E+01 -.158E-03 0.180E-04 -.599E-04
-.297E+02 0.257E+02 -.571E+02 0.333E+02 -.266E+02 0.624E+02 -.324E+01 0.443E+00 -.461E+01 0.379E-04 0.335E-04 -.407E-04
-.185E+02 0.551E+02 0.353E+02 0.210E+02 -.590E+02 -.403E+02 -.215E+01 0.347E+01 0.424E+01 0.588E-05 0.731E-05 -.513E-04
0.648E+02 0.239E+02 0.105E+02 -.698E+02 -.257E+02 -.982E+01 0.499E+01 0.182E+01 -.764E+00 -.158E-03 0.175E-04 0.307E-04
-.155E+02 0.407E+02 0.551E+02 0.184E+02 -.444E+02 -.589E+02 -.297E+01 0.340E+01 0.321E+01 -.682E-04 0.248E-04 0.553E-04
0.167E+02 -.507E+02 0.448E+02 -.169E+02 0.557E+02 -.472E+02 0.110E+00 -.496E+01 0.214E+01 -.122E-03 -.147E-04 0.387E-04
0.321E+02 -.311E+02 -.457E+02 -.364E+02 0.328E+02 0.485E+02 0.428E+01 -.168E+01 -.283E+01 0.115E-03 -.579E-04 -.750E-04
-.430E+02 -.528E+02 -.967E+01 0.464E+02 0.569E+02 0.938E+01 -.343E+01 -.412E+01 0.320E+00 0.127E-03 -.583E-04 -.683E-04
-.365E+02 0.319E+02 -.463E+02 0.390E+02 -.358E+02 0.491E+02 -.242E+01 0.391E+01 -.279E+01 0.137E-03 -.324E-04 -.646E-04
-.124E+01 0.182E+02 0.635E+02 -.225E+00 -.199E+02 -.684E+02 0.145E+01 0.171E+01 0.492E+01 0.133E-03 -.322E-04 0.215E-04
-.418E+02 0.462E+02 -.150E+02 0.443E+02 -.503E+02 0.174E+02 -.252E+01 0.407E+01 -.245E+01 0.133E-03 -.394E-04 0.294E-04
-.482E+02 -.419E+02 0.181E+02 0.518E+02 0.459E+02 -.188E+02 -.360E+01 -.394E+01 0.669E+00 0.133E-03 -.183E-04 0.308E-04
0.862E+02 -.591E+02 -.295E+02 -.120E+03 0.803E+02 0.392E+02 0.129E+02 -.840E+01 -.328E+01 -.155E-03 -.160E-04 -.381E-04
0.929E+02 -.965E+02 -.806E+02 -.647E+02 0.861E+02 0.637E+02 -.401E+01 -.491E+01 0.150E+02 -.625E-03 -.150E-04 -.105E-03
-----------------------------------------------------------------------------------------------
0.958E-01 -.415E+01 -.237E+02 0.128E-12 -.995E-13 -.142E-13 -.118E+00 0.417E+01 0.237E+02 0.103E-02 -.114E-02 -.916E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.29485 5.08436 5.29501 0.202892 0.013771 0.753953
3.75314 4.66289 5.68637 -1.909850 -0.736411 -4.013158
6.38291 6.33389 5.18341 -0.322459 0.117703 -0.022782
3.74792 2.83244 6.24331 -0.006323 1.804138 0.907317
2.81002 4.56209 3.99062 0.762255 0.003649 0.931664
6.87609 6.92041 6.89256 0.050971 -0.033646 -0.041780
7.84981 5.74450 4.19137 0.049192 -0.034651 0.006372
3.49812 5.23691 7.53039 -2.446685 2.525366 -2.096797
5.69998 7.46341 4.46541 0.086002 -0.003246 -0.001703
2.73965 2.52670 6.48983 -0.518605 -0.156478 0.107672
4.36354 2.74359 7.12604 0.411411 -0.453214 0.646398
4.14081 2.21082 5.46656 0.418601 -0.403494 -0.759510
1.79024 4.18823 4.14783 -0.038248 -0.044494 -0.110767
3.37915 3.89354 3.35273 -0.020010 -0.283329 -0.622508
2.78278 5.56680 3.55550 -0.085156 0.088220 -0.216665
6.00060 7.25920 7.46558 -0.009197 0.009430 -0.009959
7.58002 7.76303 6.81752 0.014677 0.031576 0.029365
7.37041 6.11671 7.45785 0.020204 -0.016577 0.042991
7.54842 5.39922 3.19158 -0.014417 -0.000544 0.011025
8.36182 4.91430 4.70014 0.010844 -0.035646 -0.004239
8.57955 6.55781 4.06212 0.014546 0.028414 -0.013062
2.15458 6.28434 6.52375 -20.839576 12.853480 6.415797
2.79147 5.88081 6.34840 24.168930 -15.274015 -1.939624
-----------------------------------------------------------------------------------
total drift: -0.021199 0.013439 0.004523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.3938693828 eV
energy without entropy= -115.4056915333 energy(sigma->0) = -115.39781010
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 1.0 %
volume of typ 3: 0.7 %
volume of typ 4: 0.2 %
volume of typ 5: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.965 0.005 4.207
2 0.652 0.950 0.334 1.935
3 0.684 0.974 0.238 1.896
4 0.676 1.519 0.019 2.213
5 0.673 1.499 0.018 2.189
6 0.672 1.503 0.017 2.192
7 0.672 1.505 0.017 2.193
8 0.106 0.001 0.000 0.107
9 0.152 0.001 0.000 0.152
10 0.165 0.002 0.000 0.168
11 0.167 0.002 0.000 0.169
12 0.167 0.002 0.000 0.170
13 0.163 0.002 0.000 0.165
14 0.166 0.002 0.000 0.168
15 0.163 0.002 0.000 0.166
16 0.161 0.002 0.000 0.164
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.161 0.002 0.000 0.164
20 0.162 0.002 0.000 0.164
21 0.162 0.002 0.000 0.164
22 0.257 0.012 0.001 0.270
23 1.021 2.237 0.016 3.273
--------------------------------------------------
tot 8.76 13.19 0.66 22.62
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.002 0.000 0.002
2 -0.000 0.002 0.001 0.003
3 -0.000 -0.000 0.000 0.000
4 0.000 0.002 0.000 0.002
5 0.001 0.007 0.000 0.007
6 0.000 0.000 0.000 0.000
7 -0.000 -0.000 -0.000 -0.000
8 0.000 0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 -0.000 0.000 0.000 -0.000
11 0.000 0.000 0.000 0.000
12 -0.000 0.000 0.000 -0.000
13 -0.000 0.000 0.000 -0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 -0.000 0.000 0.000 -0.000
17 0.000 0.000 0.000 0.000
18 -0.000 0.000 0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 0.000 0.000 -0.000
23 0.000 0.001 0.000 0.002
--------------------------------------------------
tot 0.00 0.01 0.00 0.02
total amount of memory used by VASP MPI-rank0 133287. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2260. kBytes
fftplans : 9805. kBytes
grid : 39441. kBytes
one-center: 141. kBytes
wavefun : 51640. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 32.780
User time (sec): 25.968
System time (sec): 6.812
Elapsed time (sec): 33.874
Maximum memory used (kb): 776404.
Average memory used (kb): N/A
Minor page faults: 154967
Major page faults: 4
Voluntary context switches: 4213