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 0.419 0.529 0.332- 8 1.97 12 2.06 20 2.07 11 2.08 7 2.13 2 3.16
2 0.469 0.520 0.498- 10 1.97 9 1.98 12 2.04 7 2.04 1 3.16
3 0.970 0.007 0.426- 12 2.03 7 2.03 8 2.09 9 2.17 10 2.18 11 2.29
4 0.084 0.088 0.985- 13 2.03 16 2.03 15 2.09 18 2.17 14 2.18 17 2.29
5 0.578 0.581 0.914- 18 1.97 14 1.98 16 2.04 13 2.04 6 3.15
6 0.548 0.554 0.080- 15 1.98 19 2.04 17 2.07 16 2.09 13 2.10 5 3.15
7 0.649 0.727 0.415- 3 2.03 2 2.04 1 2.13
8 0.151 0.847 0.333- 1 1.97 3 2.09
9 0.173 0.806 0.515- 2 1.98 3 2.17
10 0.754 0.223 0.512- 2 1.97 3 2.18
11 0.760 0.251 0.336- 21 1.00 1 2.08 3 2.29
12 0.250 0.329 0.418- 3 2.03 2 2.04 1 2.06
13 0.764 0.369 0.995- 4 2.03 5 2.04 6 2.10
14 0.287 0.291 0.896- 5 1.98 4 2.18
15 0.255 0.258 0.078- 6 1.98 4 2.09
16 0.366 0.769 0.995- 4 2.03 5 2.04 6 2.09
17 0.859 0.861 0.077- 6 2.07 4 2.29
18 0.869 0.873 0.899- 5 1.97 4 2.17
19 0.566 0.576 0.187- 20 1.29 6 2.04
20 0.409 0.416 0.226- 19 1.29 1 2.07
21 0.778 0.161 0.288- 11 1.00
22 0.006 0.983 0.127-
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.9989674581
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.9441885700)
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 : 425.1403
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 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
position of ions in fractional coordinates (direct lattice)
0.419080540 0.528596280 0.331535380
0.469020160 0.520058760 0.497641670
0.970190440 0.006724650 0.425819310
0.084018370 0.087912110 0.985467000
0.578282290 0.581362360 0.913956540
0.548019170 0.554430320 0.080152600
0.649261720 0.727103290 0.414570250
0.150970060 0.847369270 0.333119730
0.173195740 0.805724550 0.515470760
0.753511200 0.222719800 0.512008660
0.759992920 0.251382710 0.336025040
0.249892460 0.328622560 0.418409200
0.764354200 0.369366120 0.995296400
0.287241920 0.291308400 0.895806580
0.254834150 0.257902960 0.077636530
0.366224050 0.768609320 0.994990560
0.858924680 0.861396520 0.076544660
0.868930000 0.873007500 0.899489340
0.565850870 0.576437980 0.187387810
0.408700080 0.416040520 0.226044270
0.777530530 0.160979320 0.288391620
0.005808170 0.982762210 0.126871320
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 0.017595546 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.017595546
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 0.017596 2.000000
0.042218 0.000000 0.017596 2.000000
0.000000 0.042218 0.017596 2.000000
-0.042218 0.000000 0.017596 2.000000
0.000000 -0.042218 0.017596 2.000000
0.084437 0.000000 0.017596 2.000000
0.000000 0.084437 0.017596 2.000000
-0.084437 0.000000 0.017596 2.000000
0.000000 -0.084437 0.017596 2.000000
0.042218 0.042218 0.017596 2.000000
-0.042218 0.042218 0.017596 2.000000
-0.042218 -0.042218 0.017596 2.000000
0.042218 -0.042218 0.017596 2.000000
0.084437 0.042218 0.017596 2.000000
-0.042218 0.084437 0.017596 2.000000
-0.084437 -0.042218 0.017596 2.000000
0.042218 -0.084437 0.017596 2.000000
-0.084437 0.042218 -0.017596 2.000000
0.042218 0.084437 -0.017596 2.000000
0.084437 -0.042218 -0.017596 2.000000
-0.042218 -0.084437 -0.017596 2.000000
0.084437 0.084437 0.017596 2.000000
-0.084437 0.084437 0.017596 2.000000
-0.084437 -0.084437 0.017596 2.000000
0.084437 -0.084437 0.017596 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 = 55296
max r-space proj IRMAX = 1483 max aug-charges IRDMAX= 6007
dimension x,y,z NGX = 24 NGY = 24 NGZ = 96
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 192
support grid NGXF= 48 NGYF= 48 NGZF= 192
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.42 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.85 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 30.89*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. = 19.32 130.41
Fermi-wavevector in a.u.,A,eV,Ry = 1.206092 2.279183 19.791817 1.454658
Thomas-Fermi vector in A = 2.341769
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 : 425.14
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 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
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 0.01759555 0.027
0.04221841 0.00000000 0.01759555 0.027
0.00000000 0.04221841 0.01759555 0.027
-0.04221841 0.00000000 0.01759555 0.027
0.00000000 -0.04221841 0.01759555 0.027
0.08443682 0.00000000 0.01759555 0.027
0.00000000 0.08443682 0.01759555 0.027
-0.08443682 0.00000000 0.01759555 0.027
0.00000000 -0.08443682 0.01759555 0.027
0.04221841 0.04221841 0.01759555 0.027
-0.04221841 0.04221841 0.01759555 0.027
-0.04221841 -0.04221841 0.01759555 0.027
0.04221841 -0.04221841 0.01759555 0.027
0.08443682 0.04221841 0.01759555 0.027
-0.04221841 0.08443682 0.01759555 0.027
-0.08443682 -0.04221841 0.01759555 0.027
0.04221841 -0.08443682 0.01759555 0.027
-0.08443682 0.04221841 -0.01759555 0.027
0.04221841 0.08443682 -0.01759555 0.027
0.08443682 -0.04221841 -0.01759555 0.027
-0.04221841 -0.08443682 -0.01759555 0.027
0.08443682 0.08443682 0.01759555 0.027
-0.08443682 0.08443682 0.01759555 0.027
-0.08443682 -0.08443682 0.01759555 0.027
0.08443682 -0.08443682 0.01759555 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)
0.41908054 0.52859628 0.33153538
0.46902016 0.52005876 0.49764167
0.97019044 0.00672465 0.42581931
0.08401837 0.08791211 0.98546700
0.57828229 0.58136236 0.91395654
0.54801917 0.55443032 0.08015260
0.64926172 0.72710329 0.41457025
0.15097006 0.84736927 0.33311973
0.17319574 0.80572455 0.51547076
0.75351120 0.22271980 0.51200866
0.75999292 0.25138271 0.33602504
0.24989246 0.32862256 0.41840920
0.76435420 0.36936612 0.99529640
0.28724192 0.29130840 0.89580658
0.25483415 0.25790296 0.07763653
0.36622405 0.76860932 0.99499056
0.85892468 0.86139652 0.07654466
0.86893000 0.87300750 0.89948934
0.56585087 0.57643798 0.18738781
0.40870008 0.41604052 0.22604427
0.77753053 0.16097932 0.28839162
0.00580817 0.98276221 0.12687132
position of ions in cartesian coordinates (Angst):
1.98529767 2.50410330 6.28066876
2.22187513 2.46365876 9.42741764
4.59605407 0.03185648 8.06680131
0.39801770 0.41646340 18.66887268
2.73947934 2.75407047 17.31416504
2.59611477 2.62648612 1.51842597
3.07572807 3.44448460 7.85369699
0.71518594 4.01421702 6.31068298
0.82047498 3.81693474 9.76517528
3.56958600 1.05508383 9.69958860
3.60029166 1.19086777 6.36572172
1.18380805 1.55677379 7.92642278
3.62095222 1.74978704 18.85508268
1.36074253 1.38000654 16.97032877
1.20721817 1.22175596 1.47076106
1.73490221 3.64110987 18.84928879
4.06895812 4.08066789 1.45007647
4.11635602 4.13567224 17.04009567
2.68058835 2.73074235 3.54991001
1.93612263 1.97089627 4.28222528
3.68337205 0.76260250 5.46334523
0.02751487 4.65560993 2.40347421
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7781
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 7721
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 7721
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 7730
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 7730
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 7697
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 7697
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 7755
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 7755
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 7755
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 7755
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 7695
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 7695
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 7698
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 7729
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 7729
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 7729
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 7729
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 7747
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 7747
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 7747
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 7747
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 7719
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 7719
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 7719
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 7719
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 7735
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 7735
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 7735
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 7735
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 7735
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 7735
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 7735
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 7735
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 7701
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 7701
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 7701
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 7701
maximum and minimum number of plane-waves per node : 7781 7695
maximum number of plane-waves: 7781
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 31
IXMIN= -8 IYMIN= -8 IZMIN= -31
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 306302. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3324. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 248436. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 61
(NGX = 48 NGY = 48 NGZ =192)
gives a total of 13725 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 1401
Maximum index for augmentation-charges 2835 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.236
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 7980
total energy-change (2. order) : 0.2546513E+04 (-0.6502680E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -17982.80454874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.82937578
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00101516
eigenvalues EBANDS = 609.91589511
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2546.51324182 eV
energy without entropy = 2546.51222667 energy(sigma->0) = 2546.51290344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8824
total energy-change (2. order) :-0.2163036E+04 (-0.2088169E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -17982.80454874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.82937578
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00473424
eigenvalues EBANDS = -1553.11394899
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.47764833 eV
energy without entropy = 383.48238257 energy(sigma->0) = 383.47922641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8662
total energy-change (2. order) :-0.4816508E+03 (-0.4683246E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -17982.80454874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.82937578
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00407835
eigenvalues EBANDS = -2034.77352544
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.17311553 eV
energy without entropy = -98.17719388 energy(sigma->0) = -98.17447498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9032
total energy-change (2. order) :-0.4410386E+02 (-0.4328469E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -17982.80454874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.82937578
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01265665
eigenvalues EBANDS = -2078.88596160
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.27697339 eV
energy without entropy = -142.28963004 energy(sigma->0) = -142.28119227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.1746915E+01 (-0.1735876E+01)
number of electron 170.0000038 magnetization
augmentation part 56.9525249 magnetization
Broyden mixing:
rms(total) = 0.28563E+01 rms(broyden)= 0.28524E+01
rms(prec ) = 0.31513E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -17982.80454874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.82937578
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01247780
eigenvalues EBANDS = -2080.63269761
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.02388825 eV
energy without entropy = -144.03636605 energy(sigma->0) = -144.02804752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12224
total energy-change (2. order) : 0.2255969E+02 (-0.8482013E+01)
number of electron 170.0000021 magnetization
augmentation part 53.9756323 magnetization
Broyden mixing:
rms(total) = 0.10934E+01 rms(broyden)= 0.10908E+01
rms(prec ) = 0.11314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18163.30389423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.69336221
PAW double counting = 16411.99994432 -16644.54081362
entropy T*S EENTRO = 0.00241429
eigenvalues EBANDS = -1907.47211725
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.46419995 eV
energy without entropy = -121.46661424 energy(sigma->0) = -121.46500471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 8688
total energy-change (2. order) :-0.1160337E+00 (-0.1038499E+01)
number of electron 170.0000024 magnetization
augmentation part 54.0932120 magnetization
Broyden mixing:
rms(total) = 0.66414E+00 rms(broyden)= 0.66403E+00
rms(prec ) = 0.69040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
1.0816 1.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18158.36511432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.89744792
PAW double counting = 17845.24030887 -18081.93145026
entropy T*S EENTRO = 0.00754295
eigenvalues EBANDS = -1907.58587308
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.58023361 eV
energy without entropy = -121.58777656 energy(sigma->0) = -121.58274793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 10008
total energy-change (2. order) : 0.2262530E+00 (-0.1380534E+00)
number of electron 170.0000025 magnetization
augmentation part 54.1576869 magnetization
Broyden mixing:
rms(total) = 0.19737E+00 rms(broyden)= 0.19725E+00
rms(prec ) = 0.22007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
2.2401 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18154.02835011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.31592104
PAW double counting = 19203.91906788 -19446.42457436
entropy T*S EENTRO = -0.00257735
eigenvalues EBANDS = -1905.29037201
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.35398059 eV
energy without entropy = -121.35140323 energy(sigma->0) = -121.35312147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) : 0.4023992E-01 (-0.2700008E-01)
number of electron 170.0000025 magnetization
augmentation part 54.1121551 magnetization
Broyden mixing:
rms(total) = 0.66727E-01 rms(broyden)= 0.66576E-01
rms(prec ) = 0.77583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
2.3676 0.9417 0.9417 0.7472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18163.87108985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.75071993
PAW double counting = 19780.20060153 -20024.48993796
entropy T*S EENTRO = -0.00336434
eigenvalues EBANDS = -1894.05757430
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31374067 eV
energy without entropy = -121.31037632 energy(sigma->0) = -121.31261922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.2359160E-02 (-0.6845377E-02)
number of electron 170.0000025 magnetization
augmentation part 54.0953220 magnetization
Broyden mixing:
rms(total) = 0.35011E-01 rms(broyden)= 0.34981E-01
rms(prec ) = 0.42132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
2.3979 1.3843 0.8428 0.8428 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18169.08161749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.91539381
PAW double counting = 19856.56062310 -20101.18917299
entropy T*S EENTRO = 0.00272650
eigenvalues EBANDS = -1888.67623875
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31138151 eV
energy without entropy = -121.31410800 energy(sigma->0) = -121.31229034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.1956722E-02 (-0.2300705E-02)
number of electron 170.0000025 magnetization
augmentation part 54.0740797 magnetization
Broyden mixing:
rms(total) = 0.23038E-01 rms(broyden)= 0.22994E-01
rms(prec ) = 0.28384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
2.4345 2.1660 0.9301 0.9301 0.8458 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18174.84913968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04356322
PAW double counting = 19866.49518352 -20111.40436659
entropy T*S EENTRO = 0.00725671
eigenvalues EBANDS = -1882.76273974
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31333823 eV
energy without entropy = -121.32059494 energy(sigma->0) = -121.31575713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.6059164E-03 (-0.3594262E-03)
number of electron 170.0000025 magnetization
augmentation part 54.0809136 magnetization
Broyden mixing:
rms(total) = 0.90409E-02 rms(broyden)= 0.90343E-02
rms(prec ) = 0.13888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.3653 2.3653 1.0657 1.0084 1.0084 0.8325 0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18178.23247530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.03073460
PAW double counting = 19861.17730891 -20106.32987412
entropy T*S EENTRO = 0.00757469
eigenvalues EBANDS = -1879.12411724
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31394415 eV
energy without entropy = -121.32151884 energy(sigma->0) = -121.31646904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 8920
total energy-change (2. order) :-0.5381004E-03 (-0.1102932E-03)
number of electron 170.0000025 magnetization
augmentation part 54.0815459 magnetization
Broyden mixing:
rms(total) = 0.46930E-02 rms(broyden)= 0.46892E-02
rms(prec ) = 0.88535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.5207 2.5207 0.8653 0.8653 1.0910 1.0910 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18180.51366152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04283638
PAW double counting = 19851.08658986 -20096.25335748
entropy T*S EENTRO = 0.00728043
eigenvalues EBANDS = -1876.84107424
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31448225 eV
energy without entropy = -121.32176267 energy(sigma->0) = -121.31690906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 8744
total energy-change (2. order) :-0.5962700E-03 (-0.3770165E-04)
number of electron 170.0000025 magnetization
augmentation part 54.0820163 magnetization
Broyden mixing:
rms(total) = 0.33082E-02 rms(broyden)= 0.33070E-02
rms(prec ) = 0.58840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
2.8420 2.4527 1.8805 1.0040 1.0040 0.9954 0.9954 0.8449 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18182.79315030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.05776227
PAW double counting = 19844.85155743 -20090.00270600
entropy T*S EENTRO = 0.00754574
eigenvalues EBANDS = -1874.59299198
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31507852 eV
energy without entropy = -121.32262425 energy(sigma->0) = -121.31759376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 8116
total energy-change (2. order) :-0.6673270E-03 (-0.2664372E-04)
number of electron 170.0000025 magnetization
augmentation part 54.0829113 magnetization
Broyden mixing:
rms(total) = 0.18850E-02 rms(broyden)= 0.18827E-02
rms(prec ) = 0.29581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
3.7594 2.3640 2.3640 1.0577 1.0577 0.9576 0.8333 0.8333 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18185.03450054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.07092744
PAW double counting = 19840.92588593 -20086.03105814
entropy T*S EENTRO = 0.00781416
eigenvalues EBANDS = -1872.41171900
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31574584 eV
energy without entropy = -121.32356000 energy(sigma->0) = -121.31835056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 8716
total energy-change (2. order) :-0.3289045E-03 (-0.1004800E-04)
number of electron 170.0000025 magnetization
augmentation part 54.0824943 magnetization
Broyden mixing:
rms(total) = 0.12949E-02 rms(broyden)= 0.12945E-02
rms(prec ) = 0.16777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
4.4459 2.4803 1.9829 1.9829 1.0283 1.0283 0.9791 0.9791 0.8775 0.8389
0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18186.11570567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.07887499
PAW double counting = 19840.23919072 -20085.31624905
entropy T*S EENTRO = 0.00778124
eigenvalues EBANDS = -1871.36687129
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31607475 eV
energy without entropy = -121.32385599 energy(sigma->0) = -121.31866849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 6874
total energy-change (2. order) :-0.1271209E-03 (-0.3086491E-05)
number of electron 170.0000025 magnetization
augmentation part 54.0825462 magnetization
Broyden mixing:
rms(total) = 0.70380E-03 rms(broyden)= 0.70318E-03
rms(prec ) = 0.84982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
5.4004 2.7015 2.3809 2.0651 1.1136 0.9622 0.9622 0.8883 0.8445 0.8445
0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18186.57152823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.08034810
PAW double counting = 19841.29484309 -20086.36756919
entropy T*S EENTRO = 0.00775537
eigenvalues EBANDS = -1870.91695532
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31620187 eV
energy without entropy = -121.32395724 energy(sigma->0) = -121.31878699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) :-0.4048345E-04 (-0.8410506E-06)
number of electron 170.0000025 magnetization
augmentation part 54.0825033 magnetization
Broyden mixing:
rms(total) = 0.28457E-03 rms(broyden)= 0.28437E-03
rms(prec ) = 0.33333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
5.8965 2.9184 2.4378 1.9728 1.3691 1.0172 1.0172 0.8436 0.8436 0.9721
0.9721 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18186.75528213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.08141341
PAW double counting = 19842.51497538 -20087.58224120
entropy T*S EENTRO = 0.00775731
eigenvalues EBANDS = -1870.73976944
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31624235 eV
energy without entropy = -121.32399966 energy(sigma->0) = -121.31882812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5608
total energy-change (2. order) :-0.7610153E-05 (-0.3069525E-06)
number of electron 170.0000025 magnetization
augmentation part 54.0825033 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1674.37819431
-Hartree energ DENC = -18186.79885457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.08166097
PAW double counting = 19842.80798254 -20087.87479493
entropy T*S EENTRO = 0.00776829
eigenvalues EBANDS = -1870.69691658
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31624996 eV
energy without entropy = -121.32401825 energy(sigma->0) = -121.31883939
--------------------------------------------------------------------------------------------------------
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)
1-105.6720 2-105.6863 3-105.4090 4-105.3045 5-105.6073
6-105.5085 7 -73.9805 8 -73.0107 9 -73.3761 10 -73.3636
11 -74.4461 12 -74.1423 13 -73.9845 14 -73.3091 15 -73.0197
16 -74.0134 17 -74.0535 18 -73.2960 19 -75.2713 20 -75.1815
21 -38.0915 22 -36.4652
E-fermi : 1.5550 XC(G=0): -7.5402 alpha+bet : -7.6966
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.8459 2.00000
3 -20.7373 2.00000
4 -20.7042 2.00000
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27 -19.7930 2.00000
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85 1.0579 2.00247
86 1.1825 2.02428
87 1.3459 2.05848
88 3.0173 -0.00000
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91 5.1345 -0.00000
92 5.2962 -0.00000
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95 6.4019 -0.00000
96 6.6992 -0.00000
97 6.9335 0.00000
98 7.2222 0.00000
99 7.4272 0.00000
100 7.8083 0.00000
101 7.8557 0.00000
102 8.5611 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -23.1564 2.00000
2 -20.8629 2.00000
3 -20.7523 2.00000
4 -20.6947 2.00000
5 -20.6026 2.00000
6 -20.5470 2.00000
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16 -20.0312 2.00000
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19 -19.9744 2.00000
20 -19.9642 2.00000
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22 -19.9002 2.00000
23 -19.8912 2.00000
24 -19.8851 2.00000
25 -19.8151 2.00000
26 -19.8100 2.00000
27 -19.7932 2.00000
28 -19.7196 2.00000
29 -19.7096 2.00000
30 -19.7024 2.00000
31 -19.6214 2.00000
32 -18.3242 2.00000
33 -17.8740 2.00000
34 -17.4250 2.00000
35 -16.5560 2.00000
36 -16.3618 2.00000
37 -16.2154 2.00000
38 -15.8197 2.00000
39 -15.7716 2.00000
40 -15.4068 2.00000
41 -15.3103 2.00000
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48 -6.2725 2.00000
49 -5.7347 2.00000
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52 -4.4774 2.00000
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55 -3.9761 2.00000
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85 1.3494 2.05557
86 1.7972 -0.07086
87 1.8477 -0.05850
88 3.2405 -0.00000
89 3.3924 -0.00000
90 4.9395 -0.00000
91 5.2070 -0.00000
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99 7.5746 0.00000
100 7.8629 0.00000
101 7.9462 0.00000
102 8.4528 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -23.1564 2.00000
2 -20.8610 2.00000
3 -20.7520 2.00000
4 -20.6964 2.00000
5 -20.6030 2.00000
6 -20.5461 2.00000
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11 -20.1601 2.00000
12 -20.1269 2.00000
13 -20.0988 2.00000
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16 -20.0311 2.00000
17 -20.0054 2.00000
18 -19.9795 2.00000
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21 -19.9192 2.00000
22 -19.9002 2.00000
23 -19.8917 2.00000
24 -19.8846 2.00000
25 -19.8155 2.00000
26 -19.8100 2.00000
27 -19.7932 2.00000
28 -19.7197 2.00000
29 -19.7096 2.00000
30 -19.7024 2.00000
31 -19.6214 2.00000
32 -18.3317 2.00000
33 -17.8741 2.00000
34 -17.4105 2.00000
35 -16.5540 2.00000
36 -16.3684 2.00000
37 -16.2179 2.00000
38 -15.8236 2.00000
39 -15.7714 2.00000
40 -15.4036 2.00000
41 -15.3105 2.00000
42 -14.9611 2.00000
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44 -13.1490 2.00000
45 -7.5003 2.00000
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49 -5.7279 2.00000
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51 -4.9820 2.00000
52 -4.4756 2.00000
53 -4.2495 2.00000
54 -4.1128 2.00000
55 -3.9723 2.00000
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57 -3.4978 2.00000
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65 -2.0518 2.00000
66 -1.9774 2.00000
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87 1.8439 -0.06009
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99 7.5783 0.00000
100 7.8793 0.00000
101 7.9373 0.00000
102 8.4297 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -23.1555 2.00000
2 -20.8903 2.00000
3 -20.7760 2.00000
4 -20.6792 2.00000
5 -20.6020 2.00000
6 -20.5834 2.00000
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11 -20.1525 2.00000
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25 -19.8155 2.00000
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27 -19.7900 2.00000
28 -19.7198 2.00000
29 -19.7090 2.00000
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32 -18.2189 2.00000
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35 -16.8706 2.00000
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k-point 5 : 0.0000 0.4000 0.0000
band No. band energies occupation
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3 -20.7754 2.00000
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k-point 6 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -23.1554 2.00000
2 -20.8990 2.00000
3 -20.7044 2.00000
4 -20.6859 2.00000
5 -20.6086 2.00000
6 -20.5180 2.00000
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-.599E+02 -.601E+02 0.100E+04 0.713E+02 0.716E+02 -.102E+04 -.114E+02 -.114E+02 0.173E+02 0.196E-03 0.185E-03 -.894E-03
-.153E+03 -.152E+03 -.268E+02 0.186E+03 0.185E+03 0.196E+02 -.292E+02 -.287E+02 0.428E+01 -.117E-02 -.110E-02 -.531E-03
0.157E+03 0.184E+03 0.286E+02 -.188E+03 -.221E+03 -.204E+02 0.269E+02 0.336E+02 -.526E+01 0.114E-02 0.144E-02 -.116E-02
-.162E+02 0.414E+02 0.847E+02 0.170E+02 -.443E+02 -.903E+02 -.706E+00 0.317E+01 0.673E+01 -.100E-04 0.916E-04 0.235E-03
-.165E+02 -.137E+02 -.596E+02 0.155E+02 0.130E+02 0.577E+02 -.138E+01 -.116E+01 -.187E+01 0.161E-04 -.291E-05 -.357E-03
-----------------------------------------------------------------------------------------------
-.194E+02 0.478E+01 0.749E+01 -.355E-14 0.728E-13 -.668E-12 0.194E+02 -.472E+01 -.747E+01 -.983E-04 0.917E-03 0.545E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.98530 2.50410 6.28067 -0.122942 0.234783 0.354691
2.22188 2.46366 9.42742 0.023507 0.065924 0.070441
4.59605 0.03186 8.06680 0.115606 -0.210898 0.166793
0.39802 0.41646 18.66887 -0.050912 -0.009346 -0.109600
2.73948 2.75407 17.31417 0.016554 -0.001064 -0.092166
2.59611 2.62649 1.51843 0.066185 0.018700 -0.173838
3.07573 3.44448 7.85370 -0.029860 -0.048861 -0.048062
0.71519 4.01422 6.31068 -0.109808 0.110461 0.021918
0.82047 3.81693 9.76518 -0.042654 0.035023 -0.107082
3.56959 1.05508 9.69959 0.049796 -0.045697 -0.137576
3.60029 1.19087 6.36572 0.058157 -0.326114 -0.972416
1.18381 1.55677 7.92642 0.020554 0.007822 -0.143966
3.62095 1.74979 18.85508 -0.103375 0.120495 0.076559
1.36074 1.38001 16.97033 -0.053607 -0.055683 0.144680
1.20722 1.22176 1.47076 -0.486486 -0.547346 0.078691
1.73490 3.64111 18.84929 0.109651 -0.074193 0.095195
4.06896 4.08067 1.45008 2.599233 2.186137 3.282564
4.11636 4.13567 17.04010 0.034397 0.021935 0.079708
2.68059 2.73074 3.54991 3.786817 3.930009 -2.849720
1.93612 1.97090 4.28223 -3.579838 -3.748974 2.987903
3.68337 0.76260 5.46335 0.077961 0.209370 1.040724
0.02751 4.65561 2.40347 -2.378937 -1.872480 -3.765441
-----------------------------------------------------------------------------------
total drift: -0.041508 0.059413 0.019301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.3162499619 eV
energy without entropy= -121.3240182535 energy(sigma->0) = -121.31883939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.6 %
volume of typ 2: 5.4 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.849 0.850 10.142 11.841
2 0.889 0.886 10.113 11.888
3 0.786 0.809 10.150 11.745
4 0.785 0.814 10.151 11.749
5 0.889 0.888 10.113 11.889
6 0.837 0.857 10.154 11.848
7 1.261 2.858 0.003 4.122
8 1.271 2.793 0.003 4.067
9 1.280 2.751 0.003 4.034
10 1.278 2.754 0.003 4.036
11 1.255 2.880 0.008 4.143
12 1.259 2.872 0.004 4.135
13 1.261 2.863 0.003 4.127
14 1.280 2.750 0.003 4.033
15 1.267 2.803 0.003 4.073
16 1.261 2.864 0.003 4.128
17 1.263 2.778 0.003 4.044
18 1.278 2.755 0.003 4.037
19 1.273 2.817 0.028 4.118
20 1.277 2.806 0.028 4.111
21 0.145 0.005 0.000 0.150
22 0.092 0.001 0.000 0.093
--------------------------------------------------
tot 23.04 44.45 60.92 128.41
total amount of memory used by VASP MPI-rank0 306302. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3324. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 248436. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 862.429
User time (sec): 725.694
System time (sec): 136.735
Elapsed time (sec): 865.280
Maximum memory used (kb): 921876.
Average memory used (kb): N/A
Minor page faults: 348956
Major page faults: 0
Voluntary context switches: 37489