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 2023.05.27 16:31:51
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 190
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 = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.347 0.554 0.388- 8 1.97 19 2.02 11 2.07 7 2.08 12 2.17 20 2.55 2 3.16
2 0.347 0.509 0.559- 10 1.96 9 1.97 7 2.02 12 2.02 1 3.16
3 0.863 0.004 0.490- 7 2.02 12 2.04 8 2.08 9 2.14 10 2.16 11 2.29
4 0.200 0.058 0.112- 16 2.02 13 2.06 17 2.06 18 2.11 14 2.14 15 2.38
5 0.709 0.567 0.045- 18 1.98 14 1.98 16 2.02 13 2.02 6 3.19
6 0.731 0.605 0.218- 19 1.94 17 1.98 16 2.12 13 2.15 15 2.19 5 3.19
7 0.552 0.716 0.479- 2 2.02 3 2.02 1 2.08
8 0.048 0.841 0.396- 1 1.97 3 2.08
9 0.067 0.805 0.581- 2 1.97 3 2.14
10 0.636 0.219 0.576- 2 1.96 3 2.16
11 0.637 0.229 0.397- 22 0.97 1 2.07 3 2.29
12 0.139 0.328 0.475- 2 2.02 3 2.04 1 2.17
13 0.911 0.375 0.128- 5 2.02 4 2.06 6 2.15
14 0.415 0.278 0.027- 5 1.98 4 2.14
15 0.395 0.287 0.216- 20 1.54 6 2.19 4 2.38
16 0.518 0.779 0.127- 5 2.02 4 2.02 6 2.12
17 0.030 0.892 0.206- 6 1.98 4 2.06
18 0.994 0.862 0.023- 5 1.98 4 2.11
19 0.556 0.747 0.306- 6 1.94 1 2.02
20 0.155 0.335 0.271- 21 1.02 15 1.54 1 2.55
21 0.096 0.129 0.267- 20 1.02
22 0.696 0.127 0.353- 11 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.346657490 0.554092910 0.387648100
0.347431340 0.509080830 0.559088920
0.863316320 0.004346860 0.490235720
0.199759590 0.057831230 0.111912600
0.709149320 0.567170980 0.044975420
0.730501690 0.605037950 0.218115590
0.552308660 0.716030490 0.478835240
0.048068920 0.841185430 0.396372640
0.066954520 0.804811780 0.580734070
0.635844150 0.218621390 0.576141500
0.637372220 0.229312390 0.396871030
0.139156860 0.328485290 0.475104260
0.910874720 0.375266850 0.128329970
0.414991820 0.277823140 0.027008030
0.395237350 0.287352560 0.215703690
0.518282270 0.778882570 0.126726390
0.030350510 0.892020220 0.205893060
0.993516130 0.862192430 0.023455310
0.556464130 0.747080870 0.306152400
0.154865700 0.335200720 0.271089600
0.096178310 0.129428110 0.267200710
0.696148190 0.127121050 0.353381660
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042218408 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.042218408 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.018142801 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.018142801
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 38 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.200000 0.000000 2.000000
-0.200000 0.200000 0.000000 2.000000
0.400000 0.200000 0.000000 2.000000
-0.200000 0.400000 0.000000 2.000000
-0.400000 0.200000 0.000000 2.000000
0.200000 0.400000 0.000000 2.000000
0.400000 0.400000 0.000000 2.000000
-0.400000 0.400000 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 2.000000
0.000000 0.200000 0.333333 2.000000
-0.200000 0.000000 0.333333 2.000000
0.000000 -0.200000 0.333333 2.000000
0.400000 0.000000 0.333333 2.000000
0.000000 0.400000 0.333333 2.000000
-0.400000 0.000000 0.333333 2.000000
0.000000 -0.400000 0.333333 2.000000
0.200000 0.200000 0.333333 2.000000
-0.200000 0.200000 0.333333 2.000000
-0.200000 -0.200000 0.333333 2.000000
0.200000 -0.200000 0.333333 2.000000
0.400000 0.200000 0.333333 2.000000
-0.200000 0.400000 0.333333 2.000000
-0.400000 -0.200000 0.333333 2.000000
0.200000 -0.400000 0.333333 2.000000
-0.400000 0.200000 -0.333333 2.000000
0.200000 0.400000 -0.333333 2.000000
0.400000 -0.200000 -0.333333 2.000000
-0.200000 -0.400000 -0.333333 2.000000
0.400000 0.400000 0.333333 2.000000
-0.400000 0.400000 0.333333 2.000000
-0.400000 -0.400000 0.333333 2.000000
0.400000 -0.400000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042218 0.000000 0.000000 2.000000
0.000000 0.042218 0.000000 2.000000
0.084437 0.000000 0.000000 2.000000
0.000000 0.084437 0.000000 2.000000
0.042218 0.042218 0.000000 2.000000
-0.042218 0.042218 0.000000 2.000000
0.084437 0.042218 0.000000 2.000000
-0.042218 0.084437 0.000000 2.000000
-0.084437 0.042218 0.000000 2.000000
0.042218 0.084437 0.000000 2.000000
0.084437 0.084437 0.000000 2.000000
-0.084437 0.084437 0.000000 2.000000
0.000000 0.000000 0.018143 2.000000
0.042218 0.000000 0.018143 2.000000
0.000000 0.042218 0.018143 2.000000
-0.042218 0.000000 0.018143 2.000000
0.000000 -0.042218 0.018143 2.000000
0.084437 0.000000 0.018143 2.000000
0.000000 0.084437 0.018143 2.000000
-0.084437 0.000000 0.018143 2.000000
0.000000 -0.084437 0.018143 2.000000
0.042218 0.042218 0.018143 2.000000
-0.042218 0.042218 0.018143 2.000000
-0.042218 -0.042218 0.018143 2.000000
0.042218 -0.042218 0.018143 2.000000
0.084437 0.042218 0.018143 2.000000
-0.042218 0.084437 0.018143 2.000000
-0.084437 -0.042218 0.018143 2.000000
0.042218 -0.084437 0.018143 2.000000
-0.084437 0.042218 -0.018143 2.000000
0.042218 0.084437 -0.018143 2.000000
0.084437 -0.042218 -0.018143 2.000000
-0.042218 -0.084437 -0.018143 2.000000
0.084437 0.084437 0.018143 2.000000
-0.084437 0.084437 0.018143 2.000000
-0.084437 -0.084437 0.018143 2.000000
0.084437 -0.084437 0.018143 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 190; 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
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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.04221841 0.00000000 0.00000000 0.027
0.00000000 0.04221841 0.00000000 0.027
0.08443682 0.00000000 0.00000000 0.027
0.00000000 0.08443682 0.00000000 0.027
0.04221841 0.04221841 0.00000000 0.027
-0.04221841 0.04221841 0.00000000 0.027
0.08443682 0.04221841 0.00000000 0.027
-0.04221841 0.08443682 0.00000000 0.027
-0.08443682 0.04221841 0.00000000 0.027
0.04221841 0.08443682 0.00000000 0.027
0.08443682 0.08443682 0.00000000 0.027
-0.08443682 0.08443682 0.00000000 0.027
0.00000000 0.00000000 0.01814280 0.027
0.04221841 0.00000000 0.01814280 0.027
0.00000000 0.04221841 0.01814280 0.027
-0.04221841 0.00000000 0.01814280 0.027
0.00000000 -0.04221841 0.01814280 0.027
0.08443682 0.00000000 0.01814280 0.027
0.00000000 0.08443682 0.01814280 0.027
-0.08443682 0.00000000 0.01814280 0.027
0.00000000 -0.08443682 0.01814280 0.027
0.04221841 0.04221841 0.01814280 0.027
-0.04221841 0.04221841 0.01814280 0.027
-0.04221841 -0.04221841 0.01814280 0.027
0.04221841 -0.04221841 0.01814280 0.027
0.08443682 0.04221841 0.01814280 0.027
-0.04221841 0.08443682 0.01814280 0.027
-0.08443682 -0.04221841 0.01814280 0.027
0.04221841 -0.08443682 0.01814280 0.027
-0.08443682 0.04221841 -0.01814280 0.027
0.04221841 0.08443682 -0.01814280 0.027
0.08443682 -0.04221841 -0.01814280 0.027
-0.04221841 -0.08443682 -0.01814280 0.027
0.08443682 0.08443682 0.01814280 0.027
-0.08443682 0.08443682 0.01814280 0.027
-0.08443682 -0.08443682 0.01814280 0.027
0.08443682 -0.08443682 0.01814280 0.027
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.027
0.00000000 0.20000000 0.00000000 0.027
0.40000000 0.00000000 0.00000000 0.027
0.00000000 0.40000000 0.00000000 0.027
0.20000000 0.20000000 0.00000000 0.027
-0.20000000 0.20000000 0.00000000 0.027
0.40000000 0.20000000 0.00000000 0.027
-0.20000000 0.40000000 0.00000000 0.027
-0.40000000 0.20000000 0.00000000 0.027
0.20000000 0.40000000 0.00000000 0.027
0.40000000 0.40000000 0.00000000 0.027
-0.40000000 0.40000000 0.00000000 0.027
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.027
0.00000000 0.20000000 0.33333333 0.027
-0.20000000 0.00000000 0.33333333 0.027
0.00000000 -0.20000000 0.33333333 0.027
0.40000000 0.00000000 0.33333333 0.027
0.00000000 0.40000000 0.33333333 0.027
-0.40000000 0.00000000 0.33333333 0.027
0.00000000 -0.40000000 0.33333333 0.027
0.20000000 0.20000000 0.33333333 0.027
-0.20000000 0.20000000 0.33333333 0.027
-0.20000000 -0.20000000 0.33333333 0.027
0.20000000 -0.20000000 0.33333333 0.027
0.40000000 0.20000000 0.33333333 0.027
-0.20000000 0.40000000 0.33333333 0.027
-0.40000000 -0.20000000 0.33333333 0.027
0.20000000 -0.40000000 0.33333333 0.027
-0.40000000 0.20000000 -0.33333333 0.027
0.20000000 0.40000000 -0.33333333 0.027
0.40000000 -0.20000000 -0.33333333 0.027
-0.20000000 -0.40000000 -0.33333333 0.027
0.40000000 0.40000000 0.33333333 0.027
-0.40000000 0.40000000 0.33333333 0.027
-0.40000000 -0.40000000 0.33333333 0.027
0.40000000 -0.40000000 0.33333333 0.027
position of ions in fractional coordinates (direct lattice)
0.34665749 0.55409291 0.38764810
0.34743134 0.50908083 0.55908892
0.86331632 0.00434686 0.49023572
0.19975959 0.05783123 0.11191260
0.70914932 0.56717098 0.04497542
0.73050169 0.60503795 0.21811559
0.55230866 0.71603049 0.47883524
0.04806892 0.84118543 0.39637264
0.06695452 0.80481178 0.58073407
0.63584415 0.21862139 0.57614150
0.63737222 0.22931239 0.39687103
0.13915686 0.32848529 0.47510426
0.91087472 0.37526685 0.12832997
0.41499182 0.27782314 0.02700803
0.39523735 0.28735256 0.21570369
0.51828227 0.77888257 0.12672639
0.03035051 0.89202022 0.20589306
0.99351613 0.86219243 0.02345531
0.55646413 0.74708087 0.30615240
0.15486570 0.33520072 0.27108960
0.09617831 0.12942811 0.26720071
0.69614819 0.12712105 0.35338166
position of ions in cartesian coordinates (Angst):
1.64221013 2.62488772 7.12216551
1.64587606 2.41165334 10.27200655
4.08976250 0.02059225 9.00698323
0.94631511 0.27396215 2.05614334
3.35943180 2.68684207 0.82632260
3.46058374 2.86622813 4.00738539
2.61643525 3.39202976 8.79752494
0.22771545 3.98492250 7.28245939
0.31718164 3.81261070 10.66968769
3.01216542 1.03566855 10.58530951
3.01940430 1.08631471 7.29161619
0.65922362 1.55612351 8.72897654
4.31505948 1.77774039 2.35777574
1.96592830 1.31612323 0.49621205
1.87234604 1.36126666 3.96307213
2.45524305 3.68977703 2.32831355
0.14377856 4.22574063 3.78282378
4.70655416 4.08443833 0.43093878
2.63612083 3.53912379 5.62486457
0.73364063 1.58793631 4.98066416
0.45562262 0.61313590 4.90921452
3.29784194 0.60220674 6.49259643
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 7487
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 7487
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 7508
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 7508
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 7473
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 7473
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 7529
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 7529
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 7529
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 7529
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 7445
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 7445
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 7516
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 7494
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 7494
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 7494
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 7494
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 7515
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 7515
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 7515
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 7515
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 7481
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 7481
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 7481
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 7481
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 7496
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 7496
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 7496
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 7496
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 7496
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 7496
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 7496
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 7496
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 7473
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 7473
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 7473
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 7473
maximum and minimum number of plane-waves per node : 7529 7445
maximum number of plane-waves: 7529
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 30
IXMIN= -8 IYMIN= -8 IZMIN= -30
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 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 296878. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3216. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 240622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 2737 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 7988
total energy-change (2. order) : 0.2588309E+04 (-0.6600288E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -26838.69252241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.12225282
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00053741
eigenvalues EBANDS = 680.25980685
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2588.30883879 eV
energy without entropy = 2588.30937620 energy(sigma->0) = 2588.30901793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8848
total energy-change (2. order) :-0.2199103E+04 (-0.2120653E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -26838.69252241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.12225282
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00219165
eigenvalues EBANDS = -1518.84623908
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.20552191 eV
energy without entropy = 389.20333027 energy(sigma->0) = 389.20479137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8658
total energy-change (2. order) :-0.4895516E+03 (-0.4766968E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -26838.69252241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.12225282
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00413006
eigenvalues EBANDS = -2008.39978380
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34608440 eV
energy without entropy = -100.35021445 energy(sigma->0) = -100.34746108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9192
total energy-change (2. order) :-0.4395142E+02 (-0.4326517E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -26838.69252241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.12225282
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01316702
eigenvalues EBANDS = -2052.36023933
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.29750297 eV
energy without entropy = -144.31066999 energy(sigma->0) = -144.30189198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.1577041E+01 (-0.1568815E+01)
number of electron 169.9999845 magnetization
augmentation part 56.9160033 magnetization
Broyden mixing:
rms(total) = 0.28568E+01 rms(broyden)= 0.28531E+01
rms(prec ) = 0.31667E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -26838.69252241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.12225282
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01319395
eigenvalues EBANDS = -2053.93730677
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.87454348 eV
energy without entropy = -145.88773743 energy(sigma->0) = -145.87894146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12200
total energy-change (2. order) : 0.2254160E+02 (-0.8280575E+01)
number of electron 169.9999875 magnetization
augmentation part 54.0916838 magnetization
Broyden mixing:
rms(total) = 0.10971E+01 rms(broyden)= 0.10946E+01
rms(prec ) = 0.11395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27010.69166287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.57867119
PAW double counting = 16444.75308422 -16677.30107328
entropy T*S EENTRO = 0.02231797
eigenvalues EBANDS = -1888.89952035
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.33294438 eV
energy without entropy = -123.35526235 energy(sigma->0) = -123.34038370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 8648
total energy-change (2. order) :-0.1801715E+00 (-0.1103460E+01)
number of electron 169.9999872 magnetization
augmentation part 54.1794781 magnetization
Broyden mixing:
rms(total) = 0.68894E+00 rms(broyden)= 0.68880E+00
rms(prec ) = 0.71705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
1.1101 1.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27017.92358673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.15073528
PAW double counting = 17903.54521118 -18140.04901340
entropy T*S EENTRO = 0.01426030
eigenvalues EBANDS = -1877.45596124
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.51311587 eV
energy without entropy = -123.52737617 energy(sigma->0) = -123.51786930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.2192699E+00 (-0.1726266E+00)
number of electron 169.9999871 magnetization
augmentation part 54.2695781 magnetization
Broyden mixing:
rms(total) = 0.22060E+00 rms(broyden)= 0.22043E+00
rms(prec ) = 0.24501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
2.2258 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27012.64558081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55890587
PAW double counting = 19339.05635972 -19581.44272603
entropy T*S EENTRO = 0.02151718
eigenvalues EBANDS = -1876.04756068
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.29384600 eV
energy without entropy = -123.31536318 energy(sigma->0) = -123.30101840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) : 0.4401016E-01 (-0.4609761E-01)
number of electron 169.9999872 magnetization
augmentation part 54.1756715 magnetization
Broyden mixing:
rms(total) = 0.82155E-01 rms(broyden)= 0.81955E-01
rms(prec ) = 0.96989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.2836 0.9296 0.9296 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27025.66650101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.97219214
PAW double counting = 19935.89185454 -20180.07969893
entropy T*S EENTRO = 0.00509577
eigenvalues EBANDS = -1861.57801708
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24983584 eV
energy without entropy = -123.25493161 energy(sigma->0) = -123.25153443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) : 0.4695985E-02 (-0.1513682E-01)
number of electron 169.9999872 magnetization
augmentation part 54.1642237 magnetization
Broyden mixing:
rms(total) = 0.48022E-01 rms(broyden)= 0.47944E-01
rms(prec ) = 0.54287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
2.3080 1.0543 1.0543 0.8289 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27028.17208030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.09449468
PAW double counting = 19974.07634934 -20218.62642840
entropy T*S EENTRO = 0.01165552
eigenvalues EBANDS = -1858.83436945
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24513986 eV
energy without entropy = -123.25679538 energy(sigma->0) = -123.24902503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.1346177E-02 (-0.2809846E-02)
number of electron 169.9999872 magnetization
augmentation part 54.1460002 magnetization
Broyden mixing:
rms(total) = 0.29710E-01 rms(broyden)= 0.29694E-01
rms(prec ) = 0.34587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.3045 1.6140 0.9268 0.9268 0.7920 0.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27031.46010751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.17141039
PAW double counting = 19988.19265248 -20233.00703032
entropy T*S EENTRO = 0.00992653
eigenvalues EBANDS = -1855.35857635
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24648603 eV
energy without entropy = -123.25641257 energy(sigma->0) = -123.24979488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.4082588E-03 (-0.5211991E-03)
number of electron 169.9999872 magnetization
augmentation part 54.1533613 magnetization
Broyden mixing:
rms(total) = 0.12000E-01 rms(broyden)= 0.11988E-01
rms(prec ) = 0.17661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
2.3053 2.3053 0.9424 0.9424 0.8790 0.8790 0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27033.91042536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.15851015
PAW double counting = 19987.66063199 -20232.77910848
entropy T*S EENTRO = 0.01095498
eigenvalues EBANDS = -1852.59269632
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24689429 eV
energy without entropy = -123.25784928 energy(sigma->0) = -123.25054595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.4752843E-03 (-0.1359260E-03)
number of electron 169.9999872 magnetization
augmentation part 54.1530887 magnetization
Broyden mixing:
rms(total) = 0.58032E-02 rms(broyden)= 0.57994E-02
rms(prec ) = 0.10657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.4038 2.4038 0.9876 0.9876 0.9211 0.9211 0.8915 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27037.26946723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.17779525
PAW double counting = 19982.45562343 -20227.72971254
entropy T*S EENTRO = 0.01073964
eigenvalues EBANDS = -1849.09758686
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24736958 eV
energy without entropy = -123.25810922 energy(sigma->0) = -123.25094946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.3259828E-03 (-0.3931134E-04)
number of electron 169.9999872 magnetization
augmentation part 54.1511031 magnetization
Broyden mixing:
rms(total) = 0.38708E-02 rms(broyden)= 0.38697E-02
rms(prec ) = 0.77191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.5191 2.5191 1.6714 1.1199 0.9075 0.9075 0.8722 0.8722 0.6187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27039.49595772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.19282698
PAW double counting = 19977.18831241 -20222.46729678
entropy T*S EENTRO = 0.01077877
eigenvalues EBANDS = -1846.88159796
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24769556 eV
energy without entropy = -123.25847433 energy(sigma->0) = -123.25128848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 9304
total energy-change (2. order) :-0.6803488E-03 (-0.4234478E-04)
number of electron 169.9999872 magnetization
augmentation part 54.1516280 magnetization
Broyden mixing:
rms(total) = 0.31794E-02 rms(broyden)= 0.31757E-02
rms(prec ) = 0.47712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
2.9242 2.4326 2.1757 0.9700 0.9700 0.9380 0.9380 0.8425 0.8425 0.6156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27042.83309256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.20170097
PAW double counting = 19972.43415903 -20217.69583030
entropy T*S EENTRO = 0.01053774
eigenvalues EBANDS = -1843.57108952
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24837591 eV
energy without entropy = -123.25891365 energy(sigma->0) = -123.25188849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 9048
total energy-change (2. order) :-0.4511509E-03 (-0.1207073E-04)
number of electron 169.9999872 magnetization
augmentation part 54.1517955 magnetization
Broyden mixing:
rms(total) = 0.20861E-02 rms(broyden)= 0.20843E-02
rms(prec ) = 0.30226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
3.5331 2.3615 2.1014 1.2030 1.2030 0.9511 0.9511 0.8382 0.8382 0.6194
0.8194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27044.40595296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.20921198
PAW double counting = 19971.46140944 -20216.70577333
entropy T*S EENTRO = 0.01046451
eigenvalues EBANDS = -1842.02342545
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24882706 eV
energy without entropy = -123.25929157 energy(sigma->0) = -123.25231523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 8520
total energy-change (2. order) :-0.3601232E-03 (-0.6637411E-05)
number of electron 169.9999872 magnetization
augmentation part 54.1519538 magnetization
Broyden mixing:
rms(total) = 0.14976E-02 rms(broyden)= 0.14954E-02
rms(prec ) = 0.19127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
4.3749 2.3139 2.3139 1.7545 1.0162 1.0162 1.0231 1.0231 0.8345 0.8345
0.6208 0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27045.32978478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.21445275
PAW double counting = 19971.93328861 -20217.16862301
entropy T*S EENTRO = 0.01062227
eigenvalues EBANDS = -1841.11438176
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24918718 eV
energy without entropy = -123.25980945 energy(sigma->0) = -123.25272794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 6840
total energy-change (2. order) :-0.2364292E-03 (-0.3493518E-05)
number of electron 169.9999872 magnetization
augmentation part 54.1518865 magnetization
Broyden mixing:
rms(total) = 0.65813E-03 rms(broyden)= 0.65743E-03
rms(prec ) = 0.82744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
5.8092 2.6988 2.3859 1.7067 1.2957 1.0122 1.0122 0.9923 0.9923 0.6204
0.8360 0.8360 0.8018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27045.95285939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.21604858
PAW double counting = 19973.00804164 -20218.23238875
entropy T*S EENTRO = 0.01059964
eigenvalues EBANDS = -1840.50410409
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24942361 eV
energy without entropy = -123.26002325 energy(sigma->0) = -123.25295683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 6352
total energy-change (2. order) :-0.8842169E-04 (-0.1741296E-05)
number of electron 169.9999872 magnetization
augmentation part 54.1517826 magnetization
Broyden mixing:
rms(total) = 0.38382E-03 rms(broyden)= 0.38290E-03
rms(prec ) = 0.44033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
6.3918 2.9051 2.3735 1.8522 1.2821 1.0225 1.0225 0.6201 0.8354 0.8354
0.9850 0.9850 0.9276 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27046.21570367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.21698888
PAW double counting = 19973.57804658 -20218.79279499
entropy T*S EENTRO = 0.01057616
eigenvalues EBANDS = -1840.25186373
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24951203 eV
energy without entropy = -123.26008819 energy(sigma->0) = -123.25303742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5864
total energy-change (2. order) :-0.1644404E-04 (-0.2952984E-06)
number of electron 169.9999872 magnetization
augmentation part 54.1517948 magnetization
Broyden mixing:
rms(total) = 0.20047E-03 rms(broyden)= 0.20040E-03
rms(prec ) = 0.22649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
6.7533 2.9424 2.3826 2.0849 1.2493 1.2493 1.0911 1.0911 0.6202 0.9345
0.9345 0.8418 0.8418 0.9541 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27046.27635310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.21698376
PAW double counting = 19973.73566773 -20218.95139319
entropy T*S EENTRO = 0.01058081
eigenvalues EBANDS = -1840.19025324
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24952848 eV
energy without entropy = -123.26010929 energy(sigma->0) = -123.25305542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) :-0.4516827E-05 (-0.1466518E-06)
number of electron 169.9999872 magnetization
augmentation part 54.1517948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10490.36474165
-Hartree energ DENC = -27046.28643277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.21673156
PAW double counting = 19973.74973134 -20218.96698652
entropy T*S EENTRO = 0.01058304
eigenvalues EBANDS = -1840.17839839
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.24953300 eV
energy without entropy = -123.26011604 energy(sigma->0) = -123.25306068
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-104.9552 2-105.0398 3-104.7314 4-105.5601 5-105.9179
6-105.5219 7 -73.3410 8 -72.3217 9 -72.8244 10 -72.7259
11 -73.6730 12 -73.2733 13 -74.2314 14 -73.7188 15 -75.3500
16 -74.1537 17 -72.9931 18 -73.6883 19 -73.0958 20 -76.4065
21 -37.9630 22 -37.5662
E-fermi : 0.9815 XC(G=0): -7.5062 alpha+bet : -7.9360
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3090 2.00000
2 -20.9908 2.00000
3 -20.8824 2.00000
4 -20.4925 2.00000
5 -20.4235 2.00000
6 -20.3557 2.00000
7 -20.3275 2.00000
8 -20.2555 2.00000
9 -20.2206 2.00000
10 -20.1979 2.00000
11 -20.1254 2.00000
12 -20.0627 2.00000
13 -20.0147 2.00000
14 -19.9836 2.00000
15 -19.9601 2.00000
16 -19.9202 2.00000
17 -19.8763 2.00000
18 -19.8525 2.00000
19 -19.8132 2.00000
20 -19.6307 2.00000
21 -19.6113 2.00000
22 -19.4819 2.00000
23 -19.4739 2.00000
24 -19.4126 2.00000
25 -19.3832 2.00000
26 -19.3492 2.00000
27 -19.3337 2.00000
28 -19.2266 2.00000
29 -19.1450 2.00000
30 -19.1304 2.00000
31 -19.0518 2.00000
32 -17.9799 2.00000
33 -17.7711 2.00000
34 -16.7495 2.00000
35 -16.5264 2.00000
36 -16.1506 2.00000
37 -15.9281 2.00000
38 -15.7411 2.00000
39 -15.7185 2.00000
40 -15.4466 2.00000
41 -15.1026 2.00000
42 -14.9541 2.00000
43 -14.8181 2.00000
44 -14.2018 2.00000
45 -7.7903 2.00000
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47 -6.7673 2.00000
48 -6.6122 2.00000
49 -5.9271 2.00000
50 -5.2345 2.00000
51 -4.6266 2.00000
52 -4.3003 2.00000
53 -3.8055 2.00000
54 -3.5833 2.00000
55 -3.4006 2.00000
56 -3.0821 2.00000
57 -2.9723 2.00000
58 -2.8248 2.00000
59 -2.7216 2.00000
60 -2.5008 2.00000
61 -2.4178 2.00000
62 -2.3418 2.00000
63 -2.2894 2.00000
64 -2.0769 2.00000
65 -1.9514 2.00000
66 -1.7338 2.00000
67 -1.6187 2.00000
68 -1.5221 2.00000
69 -1.4265 2.00000
70 -1.1736 2.00000
71 -0.9257 2.00000
72 -0.8467 2.00000
73 -0.7888 2.00000
74 -0.7166 2.00000
75 -0.5975 2.00000
76 -0.4882 2.00000
77 -0.3976 2.00000
78 -0.3404 2.00000
79 -0.1505 2.00000
80 0.1157 2.00000
81 0.1314 2.00000
82 0.1877 2.00000
83 0.3768 2.00016
84 0.5538 2.00996
85 0.9065 1.58770
86 0.9689 1.10678
87 1.7696 -0.00000
88 2.9476 -0.00000
89 3.2012 -0.00000
90 4.4210 -0.00000
91 5.2098 -0.00000
92 5.6189 -0.00000
93 6.0226 -0.00000
94 6.4934 0.00000
95 6.5701 0.00000
96 7.1477 0.00000
97 7.7058 0.00000
98 7.8365 0.00000
99 8.0890 0.00000
100 8.3679 0.00000
101 8.7698 0.00000
102 9.1983 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -21.3031 2.00000
2 -21.0058 2.00000
3 -20.8859 2.00000
4 -20.5058 2.00000
5 -20.4270 2.00000
6 -20.3589 2.00000
7 -20.3031 2.00000
8 -20.2409 2.00000
9 -20.2184 2.00000
10 -20.2034 2.00000
11 -20.1228 2.00000
12 -20.0577 2.00000
13 -20.0115 2.00000
14 -19.9854 2.00000
15 -19.9563 2.00000
16 -19.9193 2.00000
17 -19.8868 2.00000
18 -19.8746 2.00000
19 -19.8153 2.00000
20 -19.6289 2.00000
21 -19.6109 2.00000
22 -19.4706 2.00000
23 -19.4462 2.00000
24 -19.4149 2.00000
25 -19.3592 2.00000
26 -19.3471 2.00000
27 -19.3311 2.00000
28 -19.2268 2.00000
29 -19.1458 2.00000
30 -19.1319 2.00000
31 -19.0520 2.00000
32 -17.9464 2.00000
33 -17.7399 2.00000
34 -16.7922 2.00000
35 -16.5680 2.00000
36 -16.2012 2.00000
37 -15.8895 2.00000
38 -15.8224 2.00000
39 -15.6308 2.00000
40 -15.4775 2.00000
41 -15.1792 2.00000
42 -14.9761 2.00000
43 -14.7219 2.00000
44 -14.2337 2.00000
45 -7.5727 2.00000
46 -6.9117 2.00000
47 -6.6508 2.00000
48 -6.5137 2.00000
49 -5.8982 2.00000
50 -5.3283 2.00000
51 -4.7417 2.00000
52 -4.4464 2.00000
53 -4.3545 2.00000
54 -3.9751 2.00000
55 -3.5478 2.00000
56 -3.4036 2.00000
57 -3.1194 2.00000
58 -3.0857 2.00000
59 -2.7720 2.00000
60 -2.5184 2.00000
61 -2.4494 2.00000
62 -2.2910 2.00000
63 -2.1772 2.00000
64 -1.9712 2.00000
65 -1.9471 2.00000
66 -1.6149 2.00000
67 -1.5600 2.00000
68 -1.4102 2.00000
69 -1.1681 2.00000
70 -1.0520 2.00000
71 -1.0175 2.00000
72 -0.8595 2.00000
73 -0.7606 2.00000
74 -0.6105 2.00000
75 -0.5600 2.00000
76 -0.4824 2.00000
77 -0.4104 2.00000
78 -0.2401 2.00000
79 -0.0678 2.00000
80 0.0415 2.00000
81 0.0991 2.00000
82 0.1616 2.00000
83 0.4126 2.00043
84 0.4987 2.00337
85 0.8535 1.87444
86 1.5698 -0.00026
87 2.4190 -0.00000
88 2.8519 -0.00000
89 3.5608 -0.00000
90 4.5187 -0.00000
91 5.2068 -0.00000
92 5.7159 -0.00000
93 5.9608 -0.00000
94 6.5662 0.00000
95 6.8134 0.00000
96 7.2660 0.00000
97 7.7369 0.00000
98 7.9037 0.00000
99 8.1888 0.00000
100 8.4055 0.00000
101 8.6377 0.00000
102 8.9866 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -21.2931 2.00000
2 -21.0070 2.00000
3 -20.8859 2.00000
4 -20.5066 2.00000
5 -20.4309 2.00000
6 -20.3605 2.00000
7 -20.3049 2.00000
8 -20.2482 2.00000
9 -20.2184 2.00000
10 -20.2049 2.00000
11 -20.1171 2.00000
12 -20.0586 2.00000
13 -20.0139 2.00000
14 -19.9860 2.00000
15 -19.9592 2.00000
16 -19.9205 2.00000
17 -19.8867 2.00000
18 -19.8731 2.00000
19 -19.8160 2.00000
20 -19.6285 2.00000
21 -19.6110 2.00000
22 -19.4712 2.00000
23 -19.4466 2.00000
24 -19.4145 2.00000
25 -19.3590 2.00000
26 -19.3470 2.00000
27 -19.3313 2.00000
28 -19.2261 2.00000
29 -19.1455 2.00000
30 -19.1321 2.00000
31 -19.0520 2.00000
32 -17.9416 2.00000
33 -17.7221 2.00000
34 -16.7841 2.00000
35 -16.6097 2.00000
36 -16.1723 2.00000
37 -15.9489 2.00000
38 -15.8526 2.00000
39 -15.5860 2.00000
40 -15.4041 2.00000
41 -15.2027 2.00000
42 -14.9915 2.00000
43 -14.7090 2.00000
44 -14.2383 2.00000
45 -7.5696 2.00000
46 -6.8991 2.00000
47 -6.6583 2.00000
48 -6.5534 2.00000
49 -5.9020 2.00000
50 -5.3634 2.00000
51 -4.7425 2.00000
52 -4.3774 2.00000
53 -4.3223 2.00000
54 -3.8826 2.00000
55 -3.5237 2.00000
56 -3.4060 2.00000
57 -3.1842 2.00000
58 -3.0591 2.00000
59 -2.9546 2.00000
60 -2.5582 2.00000
61 -2.4432 2.00000
62 -2.2863 2.00000
63 -2.1014 2.00000
64 -2.0077 2.00000
65 -1.8582 2.00000
66 -1.7717 2.00000
67 -1.5445 2.00000
68 -1.3954 2.00000
69 -1.2425 2.00000
70 -0.9998 2.00000
71 -0.8868 2.00000
72 -0.8398 2.00000
73 -0.7592 2.00000
74 -0.6428 2.00000
75 -0.5910 2.00000
76 -0.4979 2.00000
77 -0.4447 2.00000
78 -0.2745 2.00000
79 -0.1089 2.00000
80 0.0330 2.00000
81 0.1111 2.00000
82 0.2696 2.00001
83 0.3738 2.00015
84 0.4923 2.00294
85 0.8680 1.80993
86 1.6064 -0.00009
87 2.4407 -0.00000
88 2.9952 -0.00000
89 3.4656 -0.00000
90 4.5616 -0.00000
91 5.1385 -0.00000
92 5.7275 -0.00000
93 5.9852 -0.00000
94 6.5813 0.00000
95 6.7979 0.00000
96 7.2686 0.00000
97 7.6390 0.00000
98 7.8496 0.00000
99 8.2493 0.00000
100 8.4621 0.00000
101 8.6632 0.00000
102 9.0011 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -21.2939 2.00000
2 -21.0216 2.00000
3 -20.9054 2.00000
4 -20.5182 2.00000
5 -20.4182 2.00000
6 -20.3300 2.00000
7 -20.2964 2.00000
8 -20.2615 2.00000
9 -20.2149 2.00000
10 -20.2093 2.00000
11 -20.0917 2.00000
12 -20.0605 2.00000
13 -20.0030 2.00000
14 -19.9901 2.00000
15 -19.9517 2.00000
16 -19.9190 2.00000
17 -19.9119 2.00000
18 -19.8786 2.00000
19 -19.8171 2.00000
20 -19.6260 2.00000
21 -19.6100 2.00000
22 -19.4653 2.00000
23 -19.4311 2.00000
24 -19.4199 2.00000
25 -19.3447 2.00000
26 -19.3305 2.00000
27 -19.2913 2.00000
28 -19.2293 2.00000
29 -19.1473 2.00000
30 -19.1354 2.00000
31 -19.0525 2.00000
32 -17.8628 2.00000
33 -17.6586 2.00000
34 -16.8769 2.00000
35 -16.7867 2.00000
36 -16.1016 2.00000
37 -15.9670 2.00000
38 -15.8275 2.00000
39 -15.6645 2.00000
40 -15.4357 2.00000
41 -15.1499 2.00000
42 -15.0559 2.00000
43 -14.5849 2.00000
44 -14.3508 2.00000
45 -7.1846 2.00000
46 -6.4734 2.00000
47 -6.3742 2.00000
48 -6.1996 2.00000
49 -5.7081 2.00000
50 -5.5530 2.00000
51 -5.4218 2.00000
52 -4.9630 2.00000
53 -4.6984 2.00000
54 -4.5039 2.00000
55 -4.1317 2.00000
56 -3.6521 2.00000
57 -3.4499 2.00000
58 -3.1809 2.00000
59 -2.8262 2.00000
60 -2.6423 2.00000
61 -2.4769 2.00000
62 -2.3255 2.00000
63 -2.1172 2.00000
64 -1.9593 2.00000
65 -1.7396 2.00000
66 -1.5473 2.00000
67 -1.3776 2.00000
68 -1.2237 2.00000
69 -1.1395 2.00000
70 -1.0352 2.00000
71 -0.9068 2.00000
72 -0.7470 2.00000
73 -0.6239 2.00000
74 -0.5807 2.00000
75 -0.5094 2.00000
76 -0.4163 2.00000
77 -0.2665 2.00000
78 -0.1281 2.00000
79 -0.0790 2.00000
80 -0.0005 2.00000
81 0.1387 2.00000
82 0.2335 2.00000
83 0.3686 2.00013
84 0.5242 2.00570
85 0.8049 2.01673
86 2.3487 -0.00000
87 2.8732 -0.00000
88 3.5301 -0.00000
89 4.0571 -0.00000
90 4.6553 -0.00000
91 5.1230 -0.00000
92 5.5324 -0.00000
93 6.0464 -0.00000
94 6.8429 0.00000
95 7.0929 0.00000
96 7.5639 0.00000
97 7.7035 0.00000
98 8.0186 0.00000
99 8.1512 0.00000
100 8.4205 0.00000
101 8.5721 0.00000
102 8.8266 0.00000
k-point 5 : 0.0000 0.4000 0.0000
band No. band energies occupation
1 -21.2670 2.00000
2 -21.0233 2.00000
3 -20.9041 2.00000
4 -20.5231 2.00000
5 -20.4180 2.00000
6 -20.3658 2.00000
7 -20.3010 2.00000
8 -20.2558 2.00000
9 -20.2150 2.00000
10 -20.2087 2.00000
11 -20.0905 2.00000
12 -20.0585 2.00000
13 -20.0112 2.00000
14 -19.9914 2.00000
15 -19.9589 2.00000
16 -19.9303 2.00000
17 -19.9041 2.00000
18 -19.8745 2.00000
19 -19.8185 2.00000
20 -19.6243 2.00000
21 -19.6105 2.00000
22 -19.4662 2.00000
23 -19.4314 2.00000
24 -19.4197 2.00000
25 -19.3448 2.00000
26 -19.3310 2.00000
27 -19.2927 2.00000
28 -19.2257 2.00000
29 -19.1471 2.00000
30 -19.1355 2.00000
31 -19.0522 2.00000
32 -17.8361 2.00000
33 -17.5928 2.00000
34 -16.9053 2.00000
35 -16.8503 2.00000
36 -16.2443 2.00000
37 -15.9144 2.00000
38 -15.7478 2.00000
39 -15.6217 2.00000
40 -15.4150 2.00000
41 -15.2269 2.00000
42 -14.9638 2.00000
43 -14.5867 2.00000
44 -14.3745 2.00000
45 -7.1316 2.00000
46 -6.6082 2.00000
47 -6.3818 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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0.573E+02 -.715E+02 -.205E+03 -.667E+02 0.822E+02 0.192E+03 0.927E+01 -.107E+02 0.128E+02 -.151E-03 0.186E-03 -.246E-03
0.585E+02 -.632E+02 -.129E+04 -.690E+02 0.747E+02 0.131E+04 0.105E+02 -.115E+02 -.195E+02 -.181E-03 0.185E-03 0.156E-02
-.577E+02 0.593E+02 -.127E+04 0.684E+02 -.711E+02 0.128E+04 -.105E+02 0.118E+02 -.178E+02 0.173E-03 -.229E-03 0.132E-02
-.478E+02 0.424E+02 -.278E+03 0.456E+02 -.334E+02 0.302E+03 0.216E+01 -.866E+01 -.247E+02 -.398E-03 0.368E-03 0.240E-03
0.537E+02 0.391E+02 -.664E+03 -.569E+02 -.387E+02 0.657E+03 0.328E+01 -.275E+00 0.720E+01 -.190E-03 -.297E-03 0.655E-03
-.282E+02 0.481E+02 0.693E+03 0.309E+02 -.498E+02 -.687E+03 -.316E+01 0.185E+01 -.564E+01 0.137E-03 -.728E-04 0.310E-03
0.511E+02 0.475E+02 0.127E+04 -.614E+02 -.577E+02 -.129E+04 0.103E+02 0.102E+02 0.189E+02 -.646E-04 -.120E-03 0.654E-03
-.718E+02 0.724E+02 0.300E+03 0.860E+02 -.843E+02 -.312E+03 -.144E+02 0.122E+02 0.126E+02 -.603E-03 0.221E-03 -.775E-04
0.381E+02 -.483E+02 0.703E+03 -.386E+02 0.501E+02 -.698E+03 0.579E+00 -.176E+01 -.552E+01 -.176E-03 0.205E-03 0.108E-03
-.360E+02 -.376E+02 0.216E+03 0.452E+02 0.425E+02 -.206E+03 -.940E+01 -.499E+01 -.100E+02 0.460E-04 -.662E-04 -.477E-03
-.516E+02 -.555E+02 0.130E+04 0.611E+02 0.662E+02 -.132E+04 -.950E+01 -.109E+02 0.202E+02 0.857E-04 0.105E-03 0.555E-03
-.161E+02 -.153E+03 -.547E+02 0.154E+02 0.173E+03 0.606E+02 0.713E+00 -.200E+02 -.569E+01 -.116E-03 -.130E-03 -.631E-03
0.888E+02 0.908E+01 -.328E+02 -.961E+02 0.185E+02 0.482E+02 0.842E+01 -.273E+02 -.159E+02 0.516E-03 -.705E-04 -.110E-02
0.248E+02 0.572E+02 -.102E+02 -.270E+02 -.647E+02 0.957E+01 0.180E+01 0.667E+01 0.412E+00 0.441E-04 -.186E-05 -.130E-03
-.253E+02 0.304E+02 0.390E+02 0.275E+02 -.352E+02 -.458E+02 -.240E+01 0.423E+01 0.663E+01 -.382E-04 -.431E-05 -.390E-04
-----------------------------------------------------------------------------------------------
0.354E+01 0.616E+02 0.287E+02 -.355E-13 -.711E-14 -.441E-12 -.353E+01 -.616E+02 -.288E+02 0.204E-03 0.162E-03 0.615E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.64221 2.62489 7.12217 0.238762 0.080100 0.171933
1.64588 2.41165 10.27201 0.093102 -0.044288 0.083144
4.08976 0.02059 9.00698 0.092278 0.078507 -0.044826
0.94632 0.27396 2.05614 -0.383439 -0.035159 0.209678
3.35943 2.68684 0.82632 -0.081772 0.006146 -0.121372
3.46058 2.86623 4.00739 0.117021 0.315138 -0.216408
2.61644 3.39203 8.79752 0.035678 0.073429 0.026662
0.22772 3.98492 7.28246 -0.106437 0.003720 -0.215895
0.31718 3.81261 10.66969 -0.020576 0.000361 0.016771
3.01217 1.03567 10.58531 0.174226 -0.088696 0.041870
3.01940 1.08631 7.29162 -0.010650 0.264139 0.137343
0.65922 1.55612 8.72898 0.058297 0.104733 -0.007274
4.31506 1.77774 2.35778 -0.390328 0.105200 0.094866
1.96593 1.31612 0.49621 0.013368 0.087179 0.116543
1.87235 1.36127 3.96307 -0.289253 0.297180 0.361667
2.45524 3.68978 2.32831 0.035364 0.081989 -0.039993
0.14378 4.22574 3.78282 -0.139039 -0.103940 0.119583
4.70655 4.08444 0.43094 -0.042263 -0.173377 -0.077879
2.63612 3.53912 5.62486 0.047839 0.096652 0.240940
0.73364 1.58794 4.98066 1.130445 0.292430 -0.490292
0.45562 0.61314 4.90921 -0.349095 -0.898492 -0.220182
3.29784 0.60221 6.49260 -0.223527 -0.542951 -0.186877
-----------------------------------------------------------------------------------
total drift: 0.005352 -0.028157 -0.019229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.2495329951 eV
energy without entropy= -123.2601160399 energy(sigma->0) = -123.25306068
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.5 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.806 0.853 10.165 11.824
2 0.878 0.915 10.126 11.919
3 0.778 0.822 10.159 11.758
4 0.788 0.832 10.158 11.778
5 0.879 0.900 10.120 11.899
6 0.821 0.857 10.157 11.836
7 1.257 2.878 0.004 4.138
8 1.268 2.804 0.003 4.076
9 1.277 2.761 0.004 4.041
10 1.274 2.765 0.003 4.042
11 1.250 2.906 0.008 4.164
12 1.262 2.853 0.003 4.118
13 1.262 2.850 0.003 4.115
14 1.278 2.758 0.003 4.039
15 1.294 2.700 0.008 4.003
16 1.259 2.866 0.003 4.129
17 1.261 2.838 0.003 4.103
18 1.278 2.762 0.004 4.044
19 1.267 2.821 0.004 4.092
20 1.284 2.768 0.014 4.066
21 0.135 0.006 0.000 0.141
22 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 23.01 44.52 60.95 128.48
total amount of memory used by VASP MPI-rank0 296878. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3216. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 240622. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 936.950
User time (sec): 792.543
System time (sec): 144.406
Elapsed time (sec): 937.748
Maximum memory used (kb): 910388.
Average memory used (kb): N/A
Minor page faults: 366410
Major page faults: 0
Voluntary context switches: 39825