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 23:28:38
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 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 0.427 0.536 0.332- 8 1.97 11 2.05 12 2.07 7 2.11 20 2.13 2 3.16
2 0.464 0.528 0.488- 10 1.97 9 1.97 12 2.05 7 2.05 1 3.16
3 0.966 0.018 0.418- 12 2.02 7 2.02 8 2.14 9 2.19 10 2.20 11 2.27
4 0.063 0.068 0.994- 16 2.01 13 2.02 15 2.14 18 2.20 14 2.21 17 2.26
5 0.559 0.565 0.923- 18 1.97 14 1.97 16 2.05 13 2.05 6 3.15
6 0.543 0.547 0.080- 15 1.98 17 2.03 19 2.06 13 2.09 16 2.09 5 3.15
7 0.650 0.734 0.410- 3 2.02 2 2.05 1 2.11
8 0.152 0.847 0.330- 1 1.97 3 2.14
9 0.169 0.816 0.504- 2 1.97 3 2.19
10 0.750 0.232 0.501- 2 1.97 3 2.20
11 0.753 0.251 0.333- 21 1.12 1 2.05 3 2.27
12 0.249 0.335 0.413- 3 2.02 2 2.05 1 2.07
13 0.751 0.356 1.000- 4 2.02 5 2.05 6 2.09
14 0.268 0.274 0.908- 5 1.97 4 2.21
15 0.244 0.255 0.081- 6 1.98 4 2.14
16 0.353 0.758 1.000- 4 2.01 5 2.05 6 2.09
17 0.846 0.850 0.080- 6 2.03 4 2.26
18 0.851 0.855 0.910- 5 1.97 4 2.20
19 0.560 0.492 0.181- 20 1.10 6 2.06
20 0.472 0.424 0.229- 19 1.10 1 2.13
21 0.755 0.205 0.278- 11 1.12
22 0.117 0.076 0.142-
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.2402155060
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.0870457100)
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 : 450.7880
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 20.087045710 0.000000000 0.000000000 0.049783329
length of vectors
4.737270000 4.737270000 20.087045710 0.211092042 0.211092042 0.049783329
position of ions in fractional coordinates (direct lattice)
0.427178490 0.536253490 0.331502940
0.463969350 0.527786040 0.488437040
0.965527400 0.017735760 0.417998300
0.062990780 0.067613300 0.993745620
0.559272430 0.564629290 0.922832940
0.543350090 0.547154280 0.079706700
0.649895710 0.733621600 0.409924440
0.151680920 0.846555280 0.330010980
0.169456790 0.815666690 0.503584390
0.750374810 0.231939090 0.501123250
0.753397410 0.250693310 0.332641900
0.248595140 0.335031410 0.412558620
0.751088170 0.355613000 0.999991420
0.268055960 0.273942420 0.907674320
0.244217020 0.254650570 0.080672430
0.353331990 0.758050200 0.999992440
0.846033590 0.849914070 0.079863370
0.851282270 0.855246090 0.909945280
0.560246530 0.492058950 0.181248170
0.472407680 0.424209120 0.229393120
0.754896690 0.204994250 0.278141770
0.116584530 0.076459290 0.141645770
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 0.016594443 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.016594443
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 0.016594 2.000000
0.042218 0.000000 0.016594 2.000000
0.000000 0.042218 0.016594 2.000000
-0.042218 0.000000 0.016594 2.000000
0.000000 -0.042218 0.016594 2.000000
0.084437 0.000000 0.016594 2.000000
0.000000 0.084437 0.016594 2.000000
-0.084437 0.000000 0.016594 2.000000
0.000000 -0.084437 0.016594 2.000000
0.042218 0.042218 0.016594 2.000000
-0.042218 0.042218 0.016594 2.000000
-0.042218 -0.042218 0.016594 2.000000
0.042218 -0.042218 0.016594 2.000000
0.084437 0.042218 0.016594 2.000000
-0.042218 0.084437 0.016594 2.000000
-0.084437 -0.042218 0.016594 2.000000
0.042218 -0.084437 0.016594 2.000000
-0.084437 0.042218 -0.016594 2.000000
0.042218 0.084437 -0.016594 2.000000
0.084437 -0.042218 -0.016594 2.000000
-0.042218 -0.084437 -0.016594 2.000000
0.084437 0.084437 0.016594 2.000000
-0.084437 0.084437 0.016594 2.000000
-0.084437 -0.084437 0.016594 2.000000
0.084437 -0.084437 0.016594 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 = 56448
max r-space proj IRMAX = 1430 max aug-charges IRDMAX= 5791
dimension x,y,z NGX = 24 NGY = 24 NGZ = 98
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 196
support grid NGXF= 48 NGYF= 48 NGZF= 196
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.22 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 32.76*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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. = 20.49 138.28
Fermi-wavevector in a.u.,A,eV,Ry = 1.182770 2.235111 19.033805 1.398945
Thomas-Fermi vector in A = 2.319018
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 : 450.79
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 20.087045710 0.000000000 0.000000000 0.049783329
length of vectors
4.737270000 4.737270000 20.087045710 0.211092042 0.211092042 0.049783329
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 0.01659444 0.027
0.04221841 0.00000000 0.01659444 0.027
0.00000000 0.04221841 0.01659444 0.027
-0.04221841 0.00000000 0.01659444 0.027
0.00000000 -0.04221841 0.01659444 0.027
0.08443682 0.00000000 0.01659444 0.027
0.00000000 0.08443682 0.01659444 0.027
-0.08443682 0.00000000 0.01659444 0.027
0.00000000 -0.08443682 0.01659444 0.027
0.04221841 0.04221841 0.01659444 0.027
-0.04221841 0.04221841 0.01659444 0.027
-0.04221841 -0.04221841 0.01659444 0.027
0.04221841 -0.04221841 0.01659444 0.027
0.08443682 0.04221841 0.01659444 0.027
-0.04221841 0.08443682 0.01659444 0.027
-0.08443682 -0.04221841 0.01659444 0.027
0.04221841 -0.08443682 0.01659444 0.027
-0.08443682 0.04221841 -0.01659444 0.027
0.04221841 0.08443682 -0.01659444 0.027
0.08443682 -0.04221841 -0.01659444 0.027
-0.04221841 -0.08443682 -0.01659444 0.027
0.08443682 0.08443682 0.01659444 0.027
-0.08443682 0.08443682 0.01659444 0.027
-0.08443682 -0.08443682 0.01659444 0.027
0.08443682 -0.08443682 0.01659444 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)
0.42717849 0.53625349 0.33150294
0.46396935 0.52778604 0.48843704
0.96552740 0.01773576 0.41799830
0.06299078 0.06761330 0.99374562
0.55927243 0.56462929 0.92283294
0.54335009 0.54715428 0.07970670
0.64989571 0.73362160 0.40992444
0.15168092 0.84655528 0.33001098
0.16945679 0.81566669 0.50358439
0.75037481 0.23193909 0.50112325
0.75339741 0.25069331 0.33264190
0.24859514 0.33503141 0.41255862
0.75108817 0.35561300 0.99999142
0.26805596 0.27394242 0.90767432
0.24421702 0.25465057 0.08067243
0.35333199 0.75805020 0.99999244
0.84603359 0.84991407 0.07986337
0.85128227 0.85524609 0.90994528
0.56024653 0.49205895 0.18124817
0.47240768 0.42420912 0.22939312
0.75489669 0.20499425 0.27814177
0.11658453 0.07645929 0.14164577
position of ions in cartesian coordinates (Angst):
2.02365985 2.54037757 6.65891471
2.19794808 2.50026497 9.81125715
4.57396399 0.08401908 8.39635096
0.29840433 0.32030246 19.96141369
2.64942450 2.67480140 18.53698745
2.57399608 2.59201756 1.60107213
3.07873145 3.47536360 8.23417096
0.71855347 4.01036093 6.62894564
0.80276257 3.86403334 10.11552266
3.55472808 1.09875809 10.06608563
3.56904695 1.18760190 6.68179305
1.17766230 1.58713425 8.28708386
3.55810746 1.68463480 20.08687336
1.26985346 1.29773921 18.23249556
1.15692196 1.20634851 1.62047079
1.67382904 3.59108847 20.08689385
4.00788954 4.02627243 1.60421916
4.03275396 4.05153164 18.27811243
2.65403908 2.33101610 3.64074028
2.23792273 2.00959314 4.60783009
3.57614944 0.97111311 5.58704645
0.55229240 0.36220830 2.84524506
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8169
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 8189
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 8189
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 8198
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 8198
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 8185
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 8185
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 8195
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 8195
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 8195
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 8195
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 8177
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 8177
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 8190
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 8188
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 8188
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 8188
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 8188
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 8220
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 8220
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 8220
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 8220
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 8174
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 8174
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 8174
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 8174
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 8202
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 8202
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 8202
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 8202
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 8202
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 8202
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 8202
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 8202
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 8156
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 8156
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 8156
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 8156
maximum and minimum number of plane-waves per node : 8220 8156
maximum number of plane-waves: 8220
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 33
IXMIN= -8 IYMIN= -8 IZMIN= -33
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 140 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 320266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3208. kBytes
fftplans : 7871. kBytes
grid : 16828. kBytes
one-center: 342. kBytes
wavefun : 262017. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 65
(NGX = 48 NGY = 48 NGZ =196)
gives a total of 14625 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 1351
Maximum index for augmentation-charges 2725 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.231
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 7854
total energy-change (2. order) : 0.2496906E+04 (-0.6535509E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21360.86223637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.13146039
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00764794
eigenvalues EBANDS = 477.95496647
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2496.90583356 eV
energy without entropy = 2496.91348150 energy(sigma->0) = 2496.90838287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8856
total energy-change (2. order) :-0.2123146E+04 (-0.2052259E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21360.86223637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.13146039
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00128230
eigenvalues EBANDS = -1645.19728722
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.75994551 eV
energy without entropy = 373.76122781 energy(sigma->0) = 373.76037294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8770
total energy-change (2. order) :-0.4682647E+03 (-0.4550957E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21360.86223637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.13146039
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00846574
eigenvalues EBANDS = -2113.45479104
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.50474174 eV
energy without entropy = -94.49627600 energy(sigma->0) = -94.50191983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.4280946E+02 (-0.4184121E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21360.86223637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.13146039
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01262925
eigenvalues EBANDS = -2156.28535005
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.31420576 eV
energy without entropy = -137.32683501 energy(sigma->0) = -137.31841551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9184
total energy-change (2. order) :-0.1727197E+01 (-0.1714990E+01)
number of electron 170.0000277 magnetization
augmentation part 56.9974373 magnetization
Broyden mixing:
rms(total) = 0.28641E+01 rms(broyden)= 0.28596E+01
rms(prec ) = 0.31334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21360.86223637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.13146039
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01284658
eigenvalues EBANDS = -2158.01276480
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.04140318 eV
energy without entropy = -139.05424977 energy(sigma->0) = -139.04568538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) : 0.2243522E+02 (-0.9252611E+01)
number of electron 170.0000204 magnetization
augmentation part 53.7530171 magnetization
Broyden mixing:
rms(total) = 0.11440E+01 rms(broyden)= 0.11404E+01
rms(prec ) = 0.12281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21546.40694852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.06978908
PAW double counting = 16428.37808028 -16661.29158611
entropy T*S EENTRO = -0.03671929
eigenvalues EBANDS = -1979.59348584
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.60617959 eV
energy without entropy = -116.56946030 energy(sigma->0) = -116.59393983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.5499653E+00 (-0.2055599E+01)
number of electron 170.0000196 magnetization
augmentation part 54.2515521 magnetization
Broyden mixing:
rms(total) = 0.96506E+00 rms(broyden)= 0.96278E+00
rms(prec ) = 0.10539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
0.7282 0.7282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21519.29777854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.67514543
PAW double counting = 17781.55777226 -18019.21580362
entropy T*S EENTRO = 0.04816160
eigenvalues EBANDS = -2001.19833286
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.15614492 eV
energy without entropy = -117.20430652 energy(sigma->0) = -117.17219879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 10690
total energy-change (2. order) : 0.8941165E+00 (-0.7480861E+00)
number of electron 170.0000210 magnetization
augmentation part 54.0768440 magnetization
Broyden mixing:
rms(total) = 0.51475E+00 rms(broyden)= 0.51347E+00
rms(prec ) = 0.55223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
1.6842 0.9980 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21532.48530198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.73720920
PAW double counting = 18236.01459192 -18475.03335590
entropy T*S EENTRO = -0.01253067
eigenvalues EBANDS = -1985.75733176
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.26202838 eV
energy without entropy = -116.24949771 energy(sigma->0) = -116.25785149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 9504
total energy-change (2. order) : 0.1759982E+00 (-0.1508479E+00)
number of electron 170.0000211 magnetization
augmentation part 54.1796009 magnetization
Broyden mixing:
rms(total) = 0.19580E+00 rms(broyden)= 0.19522E+00
rms(prec ) = 0.21813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.3279 0.8640 0.8640 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21533.98375755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54475147
PAW double counting = 19344.31375828 -19587.46848493
entropy T*S EENTRO = 0.01923825
eigenvalues EBANDS = -1979.78622648
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.08603016 eV
energy without entropy = -116.10526840 energy(sigma->0) = -116.09244291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) : 0.2732529E-01 (-0.4395424E-01)
number of electron 170.0000211 magnetization
augmentation part 54.0981181 magnetization
Broyden mixing:
rms(total) = 0.12044E+00 rms(broyden)= 0.11994E+00
rms(prec ) = 0.14147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
2.3646 0.8940 0.8179 0.8179 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21545.73979292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.85477839
PAW double counting = 19823.37210485 -20067.99664504
entropy T*S EENTRO = -0.00058002
eigenvalues EBANDS = -1966.82326094
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.05870487 eV
energy without entropy = -116.05812485 energy(sigma->0) = -116.05851153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) : 0.1017018E-01 (-0.1755770E-01)
number of electron 170.0000209 magnetization
augmentation part 54.1231940 magnetization
Broyden mixing:
rms(total) = 0.46404E-01 rms(broyden)= 0.45819E-01
rms(prec ) = 0.57333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
2.3784 1.1591 1.0454 0.7139 0.7139 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21548.51351283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.92538305
PAW double counting = 19860.08382431 -20104.94126660
entropy T*S EENTRO = 0.01553042
eigenvalues EBANDS = -1963.89318385
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.04853469 eV
energy without entropy = -116.06406511 energy(sigma->0) = -116.05371150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.2751668E-03 (-0.3513633E-02)
number of electron 170.0000208 magnetization
augmentation part 54.0911401 magnetization
Broyden mixing:
rms(total) = 0.27005E-01 rms(broyden)= 0.26935E-01
rms(prec ) = 0.32541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.3798 1.7451 0.9221 0.9221 0.3970 0.7238 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21553.84229656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04440558
PAW double counting = 19867.36746317 -20112.31938527
entropy T*S EENTRO = 0.00986854
eigenvalues EBANDS = -1958.58300578
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.04825952 eV
energy without entropy = -116.05812806 energy(sigma->0) = -116.05154904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) :-0.2510876E-03 (-0.5869252E-03)
number of electron 170.0000209 magnetization
augmentation part 54.0927738 magnetization
Broyden mixing:
rms(total) = 0.12131E-01 rms(broyden)= 0.12119E-01
rms(prec ) = 0.18026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
2.4310 2.4310 0.9493 0.9493 0.3970 0.8060 0.6888 0.6888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21557.10779547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04092580
PAW double counting = 19871.85907174 -20117.02066851
entropy T*S EENTRO = 0.01019484
eigenvalues EBANDS = -1955.10492981
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.04851061 eV
energy without entropy = -116.05870545 energy(sigma->0) = -116.05190889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) :-0.3911494E-03 (-0.1919325E-03)
number of electron 170.0000209 magnetization
augmentation part 54.0934781 magnetization
Broyden mixing:
rms(total) = 0.88613E-02 rms(broyden)= 0.88457E-02
rms(prec ) = 0.14034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.4697 2.4697 0.3969 0.9483 0.9483 0.8418 0.8418 0.6833 0.6833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21560.57613751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.05108469
PAW double counting = 19868.68853999 -20113.96416586
entropy T*S EENTRO = 0.00938640
eigenvalues EBANDS = -1951.53230027
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.04890176 eV
energy without entropy = -116.05828816 energy(sigma->0) = -116.05203056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) :-0.2730973E-03 (-0.6875590E-04)
number of electron 170.0000209 magnetization
augmentation part 54.0975829 magnetization
Broyden mixing:
rms(total) = 0.45960E-02 rms(broyden)= 0.45784E-02
rms(prec ) = 0.88976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
2.6538 2.2702 1.7531 0.3968 0.9399 0.9399 0.8304 0.8304 0.6886 0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21562.28368669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.05709818
PAW double counting = 19865.22340087 -20110.49415485
entropy T*S EENTRO = 0.01025382
eigenvalues EBANDS = -1949.83677699
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.04917486 eV
energy without entropy = -116.05942867 energy(sigma->0) = -116.05259280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 9636
total energy-change (2. order) :-0.1035560E-02 (-0.6251801E-04)
number of electron 170.0000209 magnetization
augmentation part 54.0989918 magnetization
Broyden mixing:
rms(total) = 0.40861E-02 rms(broyden)= 0.40739E-02
rms(prec ) = 0.61860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
3.3108 2.3028 2.3028 0.9370 0.9370 0.3968 0.8642 0.8642 0.7173 0.7173
0.7339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21565.89299468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.08011166
PAW double counting = 19861.25830577 -20106.48425089
entropy T*S EENTRO = 0.01066820
eigenvalues EBANDS = -1946.29674129
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.05021042 eV
energy without entropy = -116.06087862 energy(sigma->0) = -116.05376648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) :-0.8745838E-03 (-0.2775189E-04)
number of electron 170.0000209 magnetization
augmentation part 54.0984461 magnetization
Broyden mixing:
rms(total) = 0.20315E-02 rms(broyden)= 0.20277E-02
rms(prec ) = 0.29077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
4.0309 2.4355 2.1501 0.3968 1.0168 1.0168 0.9371 0.9371 0.8071 0.8071
0.7087 0.7087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21568.25630012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09157685
PAW double counting = 19857.58562098 -20102.77914653
entropy T*S EENTRO = 0.01043914
eigenvalues EBANDS = -1943.97796613
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.05108500 eV
energy without entropy = -116.06152414 energy(sigma->0) = -116.05456471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 8536
total energy-change (2. order) :-0.4328188E-03 (-0.8260016E-05)
number of electron 170.0000209 magnetization
augmentation part 54.0983003 magnetization
Broyden mixing:
rms(total) = 0.15077E-02 rms(broyden)= 0.15060E-02
rms(prec ) = 0.18945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
5.0081 2.5636 2.1748 1.9438 0.3968 0.9380 0.9380 0.9902 0.9902 0.7659
0.7659 0.6802 0.6802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21569.22082100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09550341
PAW double counting = 19857.67836672 -20102.85425057
entropy T*S EENTRO = 0.01036979
eigenvalues EBANDS = -1943.03537698
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.05151782 eV
energy without entropy = -116.06188761 energy(sigma->0) = -116.05497442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) :-0.2461408E-03 (-0.2771755E-05)
number of electron 170.0000209 magnetization
augmentation part 54.0981388 magnetization
Broyden mixing:
rms(total) = 0.63879E-03 rms(broyden)= 0.63810E-03
rms(prec ) = 0.78917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
6.1681 2.8488 2.4304 1.8901 0.3968 0.9608 0.9608 1.0131 1.0131 0.8985
0.7824 0.7824 0.6889 0.6889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21569.79238513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09775162
PAW double counting = 19859.17698940 -20104.33697196
entropy T*S EENTRO = 0.01035282
eigenvalues EBANDS = -1942.48219152
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.05176396 eV
energy without entropy = -116.06211678 energy(sigma->0) = -116.05521490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 6240
total energy-change (2. order) :-0.7370328E-04 (-0.1042566E-05)
number of electron 170.0000209 magnetization
augmentation part 54.0982606 magnetization
Broyden mixing:
rms(total) = 0.27846E-03 rms(broyden)= 0.27710E-03
rms(prec ) = 0.33599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
6.6881 2.9973 2.4401 1.7147 1.7147 0.3968 0.9570 0.9570 0.9659 0.9659
0.9115 0.7770 0.7770 0.6836 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21569.98854446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09784258
PAW double counting = 19860.05980454 -20105.21789467
entropy T*S EENTRO = 0.01039191
eigenvalues EBANDS = -1942.28812838
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.05183766 eV
energy without entropy = -116.06222958 energy(sigma->0) = -116.05530163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5664
total energy-change (2. order) :-0.1664614E-04 (-0.2297210E-06)
number of electron 170.0000209 magnetization
augmentation part 54.0982343 magnetization
Broyden mixing:
rms(total) = 0.12455E-03 rms(broyden)= 0.12425E-03
rms(prec ) = 0.14658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
6.9409 3.0614 2.4558 2.0336 2.0336 0.3968 0.9633 0.9633 1.0202 1.0202
0.9221 0.9221 0.7766 0.7766 0.6830 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21570.02714821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09751573
PAW double counting = 19860.21845347 -20105.37917844
entropy T*S EENTRO = 0.01037455
eigenvalues EBANDS = -1942.24656222
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.05185431 eV
energy without entropy = -116.06222886 energy(sigma->0) = -116.05531249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5444
total energy-change (2. order) :-0.5334306E-05 (-0.1181396E-06)
number of electron 170.0000209 magnetization
augmentation part 54.0982343 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.10372851
Ewald energy TEWEN = 5152.90215182
-Hartree energ DENC = -21570.03338620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09719778
PAW double counting = 19860.25631098 -20105.41958654
entropy T*S EENTRO = 0.01037484
eigenvalues EBANDS = -1942.23746132
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.05185964 eV
energy without entropy = -116.06223449 energy(sigma->0) = -116.05531792
--------------------------------------------------------------------------------------------------------
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)
1-105.9189 2-105.9509 3-105.7625 4-105.6960 5-105.8287
6-105.9768 7 -74.2650 8 -73.3340 9 -73.5931 10 -73.6202
11 -74.8830 12 -74.4759 13 -74.3832 14 -73.5398 15 -74.6971
16 -74.3505 17 -73.3676 18 -73.4113 19 -77.1250 20 -77.3909
21 -37.8522 22 -37.1109
E-fermi : 1.2628 XC(G=0): -7.1956 alpha+bet : -7.2587
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4003 2.00000
2 -21.1379 2.00000
3 -21.1146 2.00000
4 -20.9642 2.00000
5 -20.9308 2.00000
6 -20.8018 2.00000
7 -20.7628 2.00000
8 -20.6162 2.00000
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10 -20.5213 2.00000
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13 -20.4314 2.00000
14 -20.4287 2.00000
15 -20.3974 2.00000
16 -20.3620 2.00000
17 -20.3271 2.00000
18 -20.3151 2.00000
19 -20.2955 2.00000
20 -20.2916 2.00000
21 -20.2736 2.00000
22 -20.2371 2.00000
23 -20.2196 2.00000
24 -20.1669 2.00000
25 -20.1651 2.00000
26 -20.1446 2.00000
27 -20.1177 2.00000
28 -20.0993 2.00000
29 -20.0602 2.00000
30 -20.0447 2.00000
31 -20.0271 2.00000
32 -18.4815 2.00000
33 -18.2321 2.00000
34 -17.4799 2.00000
35 -16.7212 2.00000
36 -16.6877 2.00000
37 -16.6767 2.00000
38 -15.9825 2.00000
39 -15.8473 2.00000
40 -15.7431 2.00000
41 -15.5622 2.00000
42 -15.2139 2.00000
43 -15.1389 2.00000
44 -13.4121 2.00000
45 -9.1721 2.00000
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48 -7.4600 2.00000
49 -7.3470 2.00000
50 -6.2038 2.00000
51 -6.0138 2.00000
52 -5.4131 2.00000
53 -4.1996 2.00000
54 -3.7578 2.00000
55 -3.7396 2.00000
56 -3.6701 2.00000
57 -3.6666 2.00000
58 -3.3362 2.00000
59 -3.3082 2.00000
60 -3.2875 2.00000
61 -3.2110 2.00000
62 -2.7910 2.00000
63 -2.7121 2.00000
64 -2.6686 2.00000
65 -2.5726 2.00000
66 -2.3830 2.00000
67 -2.2407 2.00000
68 -2.0745 2.00000
69 -1.9498 2.00000
70 -1.5341 2.00000
71 -1.5120 2.00000
72 -1.4279 2.00000
73 -1.3185 2.00000
74 -0.8278 2.00000
75 -0.7553 2.00000
76 -0.6871 2.00000
77 -0.6598 2.00000
78 -0.5531 2.00000
79 -0.5089 2.00000
80 -0.3076 2.00000
81 -0.2177 2.00000
82 -0.1975 2.00000
83 -0.0266 2.00000
84 0.4886 2.00000
85 0.6023 2.00003
86 1.1129 1.95168
87 1.1681 1.71038
88 2.0819 -0.00000
89 2.4861 -0.00000
90 3.6686 -0.00000
91 4.4622 -0.00000
92 4.7505 -0.00000
93 4.8337 -0.00000
94 4.9814 -0.00000
95 5.8740 -0.00000
96 6.1448 -0.00000
97 6.4136 -0.00000
98 6.6128 0.00000
99 6.8656 0.00000
100 7.0612 0.00000
101 7.2927 0.00000
102 8.1683 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -28.4004 2.00000
2 -21.1487 2.00000
3 -21.1200 2.00000
4 -20.9663 2.00000
5 -20.9488 2.00000
6 -20.8382 2.00000
7 -20.7804 2.00000
8 -20.6115 2.00000
9 -20.5599 2.00000
10 -20.5151 2.00000
11 -20.4868 2.00000
12 -20.4657 2.00000
13 -20.4316 2.00000
14 -20.4058 2.00000
15 -20.3621 2.00000
16 -20.3489 2.00000
17 -20.3225 2.00000
18 -20.2953 2.00000
19 -20.2900 2.00000
20 -20.2878 2.00000
21 -20.2569 2.00000
22 -20.2341 2.00000
23 -20.2199 2.00000
24 -20.1675 2.00000
25 -20.1652 2.00000
26 -20.1468 2.00000
27 -20.1139 2.00000
28 -20.0970 2.00000
29 -20.0607 2.00000
30 -20.0468 2.00000
31 -20.0278 2.00000
32 -18.4518 2.00000
33 -18.2062 2.00000
34 -17.5625 2.00000
35 -16.9174 2.00000
36 -16.6601 2.00000
37 -16.5402 2.00000
38 -16.0600 2.00000
39 -15.9185 2.00000
40 -15.6601 2.00000
41 -15.4858 2.00000
42 -15.2304 2.00000
43 -15.1468 2.00000
44 -13.4012 2.00000
45 -9.1176 2.00000
46 -7.7199 2.00000
47 -7.5417 2.00000
48 -7.3586 2.00000
49 -7.2962 2.00000
50 -6.2034 2.00000
51 -5.9991 2.00000
52 -5.4901 2.00000
53 -4.7070 2.00000
54 -4.3939 2.00000
55 -4.1433 2.00000
56 -3.9539 2.00000
57 -3.8908 2.00000
58 -3.4690 2.00000
59 -3.3477 2.00000
60 -3.2188 2.00000
61 -3.0959 2.00000
62 -2.8833 2.00000
63 -2.6998 2.00000
64 -2.6334 2.00000
65 -2.4523 2.00000
66 -2.2971 2.00000
67 -2.1060 2.00000
68 -1.9546 2.00000
69 -1.7538 2.00000
70 -1.5841 2.00000
71 -1.5046 2.00000
72 -1.2342 2.00000
73 -1.2077 2.00000
74 -0.9144 2.00000
75 -0.8160 2.00000
76 -0.7189 2.00000
77 -0.5679 2.00000
78 -0.5464 2.00000
79 -0.4767 2.00000
80 -0.3785 2.00000
81 -0.3068 2.00000
82 -0.2654 2.00000
83 -0.1248 2.00000
84 0.9406 2.04513
85 1.0458 2.06365
86 1.3745 0.19866
87 1.5255 -0.06875
88 2.2634 -0.00000
89 2.7453 -0.00000
90 3.7406 -0.00000
91 4.4649 -0.00000
92 4.7624 -0.00000
93 4.9155 -0.00000
94 5.1713 -0.00000
95 5.8577 -0.00000
96 6.3600 -0.00000
97 6.5438 -0.00000
98 6.6942 0.00000
99 7.0016 0.00000
100 7.2034 0.00000
101 7.3770 0.00000
102 8.0486 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -28.4003 2.00000
2 -21.1480 2.00000
3 -21.1189 2.00000
4 -20.9666 2.00000
5 -20.9518 2.00000
6 -20.8382 2.00000
7 -20.7793 2.00000
8 -20.6109 2.00000
9 -20.5597 2.00000
10 -20.5151 2.00000
11 -20.4867 2.00000
12 -20.4652 2.00000
13 -20.4311 2.00000
14 -20.4057 2.00000
15 -20.3622 2.00000
16 -20.3502 2.00000
17 -20.3223 2.00000
18 -20.2953 2.00000
19 -20.2901 2.00000
20 -20.2876 2.00000
21 -20.2571 2.00000
22 -20.2343 2.00000
23 -20.2198 2.00000
24 -20.1675 2.00000
25 -20.1653 2.00000
26 -20.1468 2.00000
27 -20.1139 2.00000
28 -20.0970 2.00000
29 -20.0608 2.00000
30 -20.0468 2.00000
31 -20.0278 2.00000
32 -18.4596 2.00000
33 -18.2066 2.00000
34 -17.5477 2.00000
35 -16.9215 2.00000
36 -16.6682 2.00000
37 -16.5337 2.00000
38 -16.0635 2.00000
39 -15.9191 2.00000
40 -15.6564 2.00000
41 -15.4855 2.00000
42 -15.2285 2.00000
43 -15.1485 2.00000
44 -13.4014 2.00000
45 -9.1172 2.00000
46 -7.7201 2.00000
47 -7.5321 2.00000
48 -7.3762 2.00000
49 -7.2880 2.00000
50 -6.2176 2.00000
51 -6.0037 2.00000
52 -5.4707 2.00000
53 -4.6923 2.00000
54 -4.3870 2.00000
55 -4.1674 2.00000
56 -3.9802 2.00000
57 -3.8888 2.00000
58 -3.4653 2.00000
59 -3.3255 2.00000
60 -3.2176 2.00000
61 -3.1098 2.00000
62 -2.9214 2.00000
63 -2.7318 2.00000
64 -2.5632 2.00000
65 -2.4257 2.00000
66 -2.3087 2.00000
67 -2.0883 2.00000
68 -1.9270 2.00000
69 -1.7517 2.00000
70 -1.6100 2.00000
71 -1.5279 2.00000
72 -1.2582 2.00000
73 -1.1856 2.00000
74 -0.9147 2.00000
75 -0.8182 2.00000
76 -0.6799 2.00000
77 -0.6051 2.00000
78 -0.5626 2.00000
79 -0.4663 2.00000
80 -0.3842 2.00000
81 -0.2916 2.00000
82 -0.2626 2.00000
83 -0.1240 2.00000
84 0.9419 2.04572
85 1.0192 2.07090
86 1.3711 0.21578
87 1.5298 -0.06768
88 2.2650 -0.00000
89 2.7604 -0.00000
90 3.7316 -0.00000
91 4.4717 -0.00000
92 4.7554 -0.00000
93 4.9312 -0.00000
94 5.1645 -0.00000
95 5.9162 -0.00000
96 6.3116 -0.00000
97 6.4909 -0.00000
98 6.6751 0.00000
99 7.0207 0.00000
100 7.2017 0.00000
101 7.3798 0.00000
102 8.0125 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -28.4001 2.00000
2 -21.1705 2.00000
3 -21.1347 2.00000
4 -20.9657 2.00000
5 -20.9541 2.00000
6 -20.8853 2.00000
7 -20.8065 2.00000
8 -20.6055 2.00000
9 -20.5580 2.00000
10 -20.5100 2.00000
11 -20.4929 2.00000
12 -20.4422 2.00000
13 -20.4330 2.00000
14 -20.3770 2.00000
15 -20.3628 2.00000
16 -20.3191 2.00000
17 -20.3127 2.00000
18 -20.2922 2.00000
19 -20.2839 2.00000
20 -20.2574 2.00000
21 -20.2282 2.00000
22 -20.2198 2.00000
23 -20.1991 2.00000
24 -20.1713 2.00000
25 -20.1624 2.00000
26 -20.1511 2.00000
27 -20.1071 2.00000
28 -20.0940 2.00000
29 -20.0612 2.00000
30 -20.0509 2.00000
31 -20.0289 2.00000
32 -18.3422 2.00000
33 -18.1129 2.00000
34 -17.7592 2.00000
35 -17.1949 2.00000
36 -16.6909 2.00000
37 -16.4787 2.00000
38 -16.0082 2.00000
39 -15.8508 2.00000
40 -15.5577 2.00000
41 -15.4155 2.00000
42 -15.3237 2.00000
43 -15.2137 2.00000
44 -13.3857 2.00000
45 -9.0416 2.00000
46 -7.6289 2.00000
47 -7.4314 2.00000
48 -6.8762 2.00000
49 -6.7495 2.00000
50 -6.2154 2.00000
51 -5.9692 2.00000
52 -5.8544 2.00000
53 -5.7279 2.00000
54 -5.0287 2.00000
55 -4.6539 2.00000
56 -4.3858 2.00000
57 -4.0605 2.00000
58 -3.6880 2.00000
59 -3.5204 2.00000
60 -3.2801 2.00000
61 -3.1431 2.00000
62 -3.0352 2.00000
63 -2.7075 2.00000
64 -2.4858 2.00000
65 -2.2632 2.00000
66 -2.0699 2.00000
67 -1.9953 2.00000
68 -1.9307 2.00000
69 -1.7532 2.00000
70 -1.4658 2.00000
71 -1.3416 2.00000
72 -1.0568 2.00000
73 -1.0420 2.00000
74 -0.9489 2.00000
75 -0.8307 2.00000
76 -0.6540 2.00000
77 -0.5355 2.00000
78 -0.5177 2.00000
79 -0.4729 2.00000
80 -0.4147 2.00000
81 -0.3571 2.00000
82 -0.2973 2.00000
83 -0.2154 2.00000
84 1.0731 2.03785
85 1.1845 1.60955
86 2.1102 -0.00000
87 2.5469 -0.00000
88 2.7754 -0.00000
89 3.2929 -0.00000
90 3.8858 -0.00000
91 4.1990 -0.00000
92 4.4964 -0.00000
93 5.2111 -0.00000
94 5.6110 -0.00000
95 5.8835 -0.00000
96 6.6566 0.00000
97 6.7358 0.00000
98 6.9264 0.00000
99 7.1436 0.00000
100 7.4163 0.00000
101 7.5193 0.00000
102 7.7273 0.00000
k-point 5 : 0.0000 0.4000 0.0000
band No. band energies occupation
1 -28.3999 2.00000
2 -21.1689 2.00000
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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 20.087045710 0.000000000 0.000000000 0.049783329
length of vectors
4.737270000 4.737270000 20.087045710 0.211092042 0.211092042 0.049783329
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.298E+02 -.297E+02 -.257E+02 -.318E+02 0.372E+02 0.272E+02 0.192E+01 -.636E+01 -.822E+00 -.221E-03 0.288E-03 0.227E-02
-.195E+02 0.543E+01 -.240E+04 0.195E+02 -.509E+01 0.240E+04 0.461E-01 -.193E+00 0.395E+01 -.325E-04 0.136E-03 0.685E-03
0.167E+02 -.519E+00 -.128E+04 -.143E+02 -.262E+01 0.128E+04 -.208E+01 0.257E+01 0.507E+00 0.360E-04 -.987E-04 0.128E-02
0.766E+01 0.102E+02 0.127E+04 -.909E+01 -.119E+02 -.127E+04 0.639E+00 0.839E+00 0.133E+00 -.510E-05 -.221E-04 -.188E-02
-.939E+01 -.893E+01 0.240E+04 0.952E+01 0.935E+01 -.240E+04 -.768E-03 -.269E+00 -.344E+01 -.212E-04 0.186E-04 -.779E-03
-.124E+02 -.461E+02 0.481E+02 0.128E+02 0.503E+02 -.521E+02 0.517E+00 -.277E+01 0.357E+01 0.139E-03 0.100E-03 -.217E-02
-.441E+02 -.514E+02 -.466E+03 0.438E+02 0.530E+02 0.463E+03 0.281E+00 -.173E+01 0.385E+01 0.107E-03 0.150E-03 0.464E-03
0.740E+02 -.830E+02 0.966E+02 -.833E+02 0.947E+02 -.110E+03 0.881E+01 -.112E+02 0.141E+02 0.118E-03 -.113E-03 0.121E-02
0.685E+02 -.670E+02 -.111E+04 -.803E+02 0.786E+02 0.112E+04 0.117E+02 -.115E+02 -.175E+02 -.254E-03 0.254E-03 0.107E-04
-.635E+02 0.667E+02 -.109E+04 0.752E+02 -.790E+02 0.110E+04 -.116E+02 0.122E+02 -.168E+02 0.286E-03 -.289E-03 0.790E-04
-.888E+02 0.715E+02 -.813E+01 0.969E+02 -.711E+02 0.265E+02 -.817E+01 -.105E+01 -.220E+02 -.416E-04 0.711E-04 0.103E-02
0.503E+02 0.444E+02 -.507E+03 -.528E+02 -.447E+02 0.506E+03 0.246E+01 0.288E+00 0.106E+00 -.138E-03 -.111E-03 0.449E-03
-.444E+02 0.493E+02 0.490E+03 0.451E+02 -.508E+02 -.488E+03 -.905E+00 0.150E+01 -.141E+01 0.103E-03 -.870E-04 -.862E-03
0.695E+02 0.690E+02 0.110E+04 -.814E+02 -.808E+02 -.112E+04 0.118E+02 0.117E+02 0.175E+02 -.467E-04 -.476E-04 0.873E-04
0.837E+02 0.773E+02 -.586E+02 -.902E+02 -.806E+02 0.614E+02 0.475E+01 0.122E+01 -.750E+00 0.105E-03 0.109E-03 -.152E-02
0.480E+02 -.464E+02 0.486E+03 -.490E+02 0.473E+02 -.484E+03 0.104E+01 -.115E+01 -.215E+01 -.891E-04 0.109E-03 -.912E-03
-.726E+02 -.706E+02 -.562E+02 0.804E+02 0.796E+02 0.622E+02 -.739E+01 -.874E+01 -.535E+01 -.413E-04 -.100E-04 -.136E-02
-.662E+02 -.655E+02 0.109E+04 0.781E+02 0.773E+02 -.111E+04 -.119E+02 -.118E+02 0.163E+02 0.205E-04 0.222E-04 0.111E-03
-.134E+03 -.766E+02 0.893E+02 0.174E+03 0.997E+02 -.147E+03 -.296E+02 -.146E+02 0.384E+02 0.240E-03 -.604E-04 -.137E-02
0.124E+03 0.118E+03 -.102E+03 -.156E+03 -.154E+03 0.161E+03 0.221E+02 0.275E+02 -.399E+02 -.193E-03 -.414E-03 0.799E-03
-.215E+02 0.320E+02 0.721E+02 0.218E+02 -.327E+02 -.731E+02 -.987E-01 0.970E+00 0.481E+01 0.430E-05 -.704E-05 0.180E-03
0.951E+01 0.141E+02 -.459E+02 -.930E+01 -.135E+02 0.433E+02 0.303E+00 0.400E+00 -.774E+00 -.115E-04 -.216E-04 -.144E-03
-----------------------------------------------------------------------------------------------
0.547E+01 0.122E+02 0.770E+01 0.121E-12 -.711E-13 0.249E-12 -.543E+01 -.123E+02 -.770E+01 0.633E-04 -.228E-04 -.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.02366 2.54038 6.65891 -0.011724 1.161307 0.666514
2.19795 2.50026 9.81126 0.028927 0.150606 0.026960
4.57396 0.08402 8.39635 0.306775 -0.561282 0.302197
0.29840 0.32030 19.96141 -0.795839 -0.847743 -0.505530
2.64942 2.67480 18.53699 0.126106 0.146199 -0.223472
2.57400 2.59202 1.60107 0.953705 1.428022 -0.435101
3.07873 3.47536 8.23417 -0.075180 -0.113386 0.089402
0.71855 4.01036 6.62895 -0.454925 0.393219 0.188166
0.80276 3.86403 10.11552 -0.060871 0.043807 -0.164057
3.55473 1.09876 10.06609 0.080229 -0.086620 -0.262496
3.56905 1.18760 6.68179 -0.006692 -0.648864 -3.621625
1.17766 1.58713 8.28708 0.041491 0.010599 -0.222655
3.55811 1.68463 20.08687 -0.254941 0.038568 0.238379
1.26985 1.29774 18.23250 -0.113310 -0.120521 0.415668
1.15692 1.20635 1.62047 -1.710354 -2.064232 2.072105
1.67383 3.59109 20.08689 -0.008067 -0.224938 0.110699
4.00789 4.02627 1.60422 0.455942 0.337886 0.650474
4.03275 4.05153 18.27811 0.029982 0.019584 0.106625
2.65404 2.33102 3.64074 10.591777 8.492790 -19.757786
2.23792 2.00959 4.60783 -9.840900 -8.851641 19.852465
3.57615 0.97111 5.58705 0.200462 0.254887 3.852514
0.55229 0.36221 2.84525 0.517407 1.041753 -3.379447
-----------------------------------------------------------------------------------
total drift: 0.030464 -0.028059 -0.005607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0518596442 eV
energy without entropy= -116.0622344855 energy(sigma->0) = -116.05531792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 15.6 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.880 0.843 10.139 11.861
2 0.894 0.876 10.108 11.878
3 0.794 0.793 10.141 11.728
4 0.793 0.796 10.141 11.730
5 0.896 0.877 10.109 11.882
6 0.850 0.841 10.152 11.844
7 1.261 2.861 0.003 4.125
8 1.275 2.781 0.003 4.060
9 1.280 2.749 0.003 4.032
10 1.280 2.750 0.003 4.033
11 1.261 2.831 0.006 4.097
12 1.261 2.869 0.003 4.133
13 1.262 2.862 0.003 4.128
14 1.282 2.744 0.003 4.029
15 1.275 2.773 0.003 4.051
16 1.263 2.862 0.003 4.128
17 1.275 2.748 0.002 4.025
18 1.280 2.751 0.003 4.034
19 1.253 3.013 0.066 4.332
20 1.262 2.981 0.068 4.312
21 0.120 0.003 0.000 0.123
22 0.078 0.000 0.000 0.078
--------------------------------------------------
tot 23.07 44.60 60.97 128.64
total amount of memory used by VASP MPI-rank0 320266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3208. kBytes
fftplans : 7871. kBytes
grid : 16828. kBytes
one-center: 342. kBytes
wavefun : 262017. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 976.221
User time (sec): 807.318
System time (sec): 168.903
Elapsed time (sec): 978.565
Maximum memory used (kb): 926576.
Average memory used (kb): N/A
Minor page faults: 370678
Major page faults: 0
Voluntary context switches: 43639