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 22:32:31
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 0.530 0.332- 8 1.97 12 2.05 20 2.06 11 2.09 7 2.12 2 3.14
2 0.469 0.521 0.497- 10 1.97 9 1.98 12 2.04 7 2.04 1 3.14
3 0.970 0.007 0.426- 12 2.03 7 2.03 8 2.09 9 2.16 10 2.18 11 2.29
4 0.083 0.087 0.986- 13 2.03 16 2.03 15 2.08 18 2.17 14 2.17 17 2.29
5 0.577 0.581 0.914- 18 1.97 14 1.98 16 2.04 13 2.04 6 3.14
6 0.548 0.554 0.080- 15 1.99 19 2.01 16 2.08 13 2.09 17 2.11 5 3.14
7 0.649 0.727 0.414- 3 2.03 2 2.04 1 2.12
8 0.151 0.848 0.333- 1 1.97 3 2.09
9 0.173 0.806 0.515- 2 1.98 3 2.16
10 0.754 0.223 0.511- 2 1.97 3 2.18
11 0.760 0.251 0.335- 21 0.98 1 2.09 3 2.29
12 0.250 0.329 0.418- 3 2.03 2 2.04 1 2.05
13 0.763 0.369 0.996- 4 2.03 5 2.04 6 2.09
14 0.286 0.290 0.896- 5 1.98 4 2.17
15 0.253 0.256 0.078- 6 1.99 4 2.08
16 0.366 0.768 0.995- 4 2.03 5 2.04 6 2.08
17 0.866 0.867 0.079- 22 1.23 6 2.11 4 2.29
18 0.868 0.872 0.900- 5 1.97 4 2.17
19 0.575 0.583 0.186- 20 1.41 6 2.01
20 0.403 0.407 0.228- 19 1.41 1 2.06
21 0.777 0.164 0.288- 11 0.98
22 0.004 0.982 0.125- 17 1.23
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)
0.419173230 0.529667490 0.331742300
0.468854590 0.520608090 0.497261100
0.970304460 0.006643790 0.425553150
0.082879720 0.086929500 0.985794780
0.577426210 0.580559920 0.914308540
0.548020050 0.554125200 0.080010210
0.649210200 0.727271970 0.414316480
0.150697700 0.847635620 0.332983800
0.172884570 0.806304590 0.514843100
0.753514500 0.223013670 0.511406590
0.759804830 0.250564140 0.335328260
0.249881700 0.328938760 0.418041530
0.763426490 0.369088720 0.995571970
0.286172070 0.290320840 0.896456890
0.253003920 0.256245160 0.077828600
0.365959310 0.767893320 0.995293780
0.865747650 0.867092640 0.078702540
0.868203780 0.872241740 0.900035210
0.575314610 0.582592330 0.185676230
0.402544870 0.406829570 0.227733290
0.776720560 0.163528250 0.288492820
0.004088710 0.981722210 0.125254080
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)
0.41917323 0.52966749 0.33174230
0.46885459 0.52060809 0.49726110
0.97030446 0.00664379 0.42555315
0.08287972 0.08692950 0.98579478
0.57742621 0.58055992 0.91430854
0.54802005 0.55412520 0.08001021
0.64921020 0.72727197 0.41431648
0.15069770 0.84763562 0.33298380
0.17288457 0.80630459 0.51484310
0.75351450 0.22301367 0.51140659
0.75980483 0.25056414 0.33532826
0.24988170 0.32893876 0.41804153
0.76342649 0.36908872 0.99557197
0.28617207 0.29032084 0.89645689
0.25300392 0.25624516 0.07782860
0.36595931 0.76789332 0.99529378
0.86574765 0.86709264 0.07870254
0.86820378 0.87224174 0.90003521
0.57531461 0.58259233 0.18567623
0.40254487 0.40682957 0.22773329
0.77672056 0.16352825 0.28849282
0.00408871 0.98172221 0.12525408
position of ions in cartesian coordinates (Angst):
1.98573677 2.50917791 6.28458869
2.22109078 2.46626109 9.42020805
4.59659421 0.03147343 8.06175912
0.39262361 0.41180851 18.67508220
2.73542386 2.75026909 17.32083339
2.59611894 2.62504069 1.51572851
3.07548400 3.44528369 7.84888952
0.71389569 4.01547879 6.30810790
0.81900089 3.81968255 9.75328477
3.56960164 1.05647597 9.68818288
3.59940063 1.18698998 6.35252179
1.18375708 1.55827172 7.91945757
3.61655741 1.74847292 18.86030313
1.35567436 1.37532821 16.98264837
1.19854788 1.21390251 1.47439967
1.73364806 3.63771799 18.85503305
4.10128037 4.10765195 1.49095576
4.11291572 4.13204463 17.05043674
2.72542064 2.75989717 3.51748551
1.90696374 1.92726152 4.31422239
3.67953501 0.77467747 5.46526238
0.01936932 4.65068317 2.37283691
--------------------------------------------------------------------------------------------------------
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 306300. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3322. 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 1398
Maximum index for augmentation-charges 2834 (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 : 7984
total energy-change (2. order) : 0.2542816E+04 (-0.6493611E+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 = 1747.25709932
-Hartree energ DENC = -18058.02655367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56572895
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00163251
eigenvalues EBANDS = 608.82843472
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2542.81638701 eV
energy without entropy = 2542.81801952 energy(sigma->0) = 2542.81693118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8864
total energy-change (2. order) :-0.2161774E+04 (-0.2086462E+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 = 1747.25709932
-Hartree energ DENC = -18058.02655367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56572895
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00328391
eigenvalues EBANDS = -1552.95038566
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.04248306 eV
energy without entropy = 381.03919915 energy(sigma->0) = 381.04138842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8690
total energy-change (2. order) :-0.4808067E+03 (-0.4675300E+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 = 1747.25709932
-Hartree energ DENC = -18058.02655367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56572895
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00475189
eigenvalues EBANDS = -2033.75858907
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.76425237 eV
energy without entropy = -99.76900426 energy(sigma->0) = -99.76583633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9072
total energy-change (2. order) :-0.4335336E+02 (-0.4262550E+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 = 1747.25709932
-Hartree energ DENC = -18058.02655367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56572895
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01275533
eigenvalues EBANDS = -2077.11995231
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.11761218 eV
energy without entropy = -143.13036751 energy(sigma->0) = -143.12186395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9504
total energy-change (2. order) :-0.1685094E+01 (-0.1674044E+01)
number of electron 170.0000029 magnetization
augmentation part 56.9115908 magnetization
Broyden mixing:
rms(total) = 0.28520E+01 rms(broyden)= 0.28481E+01
rms(prec ) = 0.31458E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18058.02655367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56572895
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01246003
eigenvalues EBANDS = -2078.80475104
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.80270621 eV
energy without entropy = -144.81516624 energy(sigma->0) = -144.80685955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12400
total energy-change (2. order) : 0.2256688E+02 (-0.8441540E+01)
number of electron 170.0000009 magnetization
augmentation part 54.0007188 magnetization
Broyden mixing:
rms(total) = 0.11009E+01 rms(broyden)= 0.10984E+01
rms(prec ) = 0.11389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18236.77722429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.36614936
PAW double counting = 16405.54903316 -16638.00220324
entropy T*S EENTRO = 0.00061681
eigenvalues EBANDS = -1907.40800804
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.23582693 eV
energy without entropy = -122.23644374 energy(sigma->0) = -122.23603253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 8824
total energy-change (2. order) :-0.1631628E+00 (-0.1059866E+01)
number of electron 170.0000014 magnetization
augmentation part 54.0630818 magnetization
Broyden mixing:
rms(total) = 0.66348E+00 rms(broyden)= 0.66335E+00
rms(prec ) = 0.69072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
1.1032 1.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18236.15366393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.71447401
PAW double counting = 17836.44703807 -18072.82673017
entropy T*S EENTRO = -0.00275389
eigenvalues EBANDS = -1903.61316310
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.39898968 eV
energy without entropy = -122.39623580 energy(sigma->0) = -122.39807172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) : 0.2187938E+00 (-0.1259406E+00)
number of electron 170.0000014 magnetization
augmentation part 54.2060209 magnetization
Broyden mixing:
rms(total) = 0.24223E+00 rms(broyden)= 0.24198E+00
rms(prec ) = 0.27086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
2.2867 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18227.08035994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.99049730
PAW double counting = 19175.14080352 -19417.51162622
entropy T*S EENTRO = 0.01155966
eigenvalues EBANDS = -1905.76687953
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18019589 eV
energy without entropy = -122.19175555 energy(sigma->0) = -122.18404911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) : 0.3680826E-01 (-0.4498899E-01)
number of electron 170.0000015 magnetization
augmentation part 54.1094048 magnetization
Broyden mixing:
rms(total) = 0.87175E-01 rms(broyden)= 0.86767E-01
rms(prec ) = 0.10521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
2.3637 0.9464 0.9464 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18241.69555470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.49138419
PAW double counting = 19790.29590698 -20034.41727116
entropy T*S EENTRO = 0.00178587
eigenvalues EBANDS = -1889.85544813
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.14338763 eV
energy without entropy = -122.14517350 energy(sigma->0) = -122.14398292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) : 0.1545014E-01 (-0.1063371E-01)
number of electron 170.0000015 magnetization
augmentation part 54.0734371 magnetization
Broyden mixing:
rms(total) = 0.48230E-01 rms(broyden)= 0.48165E-01
rms(prec ) = 0.57920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.3209 1.0373 1.0373 0.7139 0.7139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18245.90547482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.67195650
PAW double counting = 19857.66008488 -20102.07043049
entropy T*S EENTRO = -0.00573901
eigenvalues EBANDS = -1885.51414388
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.12793749 eV
energy without entropy = -122.12219848 energy(sigma->0) = -122.12602449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.1534480E-03 (-0.3102712E-02)
number of electron 170.0000014 magnetization
augmentation part 54.0628477 magnetization
Broyden mixing:
rms(total) = 0.29987E-01 rms(broyden)= 0.29919E-01
rms(prec ) = 0.35896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.2037 2.2037 0.9095 0.9095 0.6929 0.6929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18248.70275186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.74260047
PAW double counting = 19838.75318152 -20083.34580603
entropy T*S EENTRO = -0.00501611
eigenvalues EBANDS = -1882.60610826
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.12809094 eV
energy without entropy = -122.12307483 energy(sigma->0) = -122.12641890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 8800
total energy-change (2. order) :-0.1315410E-02 (-0.8081145E-03)
number of electron 170.0000014 magnetization
augmentation part 54.0633664 magnetization
Broyden mixing:
rms(total) = 0.13598E-01 rms(broyden)= 0.13593E-01
rms(prec ) = 0.18280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
2.3875 2.3875 0.9664 0.9664 0.9102 0.7149 0.7149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18253.32745147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.77888119
PAW double counting = 19833.42095631 -20078.37932156
entropy T*S EENTRO = -0.00527896
eigenvalues EBANDS = -1877.65300119
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.12940635 eV
energy without entropy = -122.12412739 energy(sigma->0) = -122.12764670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 9800
total energy-change (2. order) :-0.4757324E-03 (-0.1919186E-03)
number of electron 170.0000014 magnetization
augmentation part 54.0687146 magnetization
Broyden mixing:
rms(total) = 0.66790E-02 rms(broyden)= 0.66730E-02
rms(prec ) = 0.10900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.5496 2.1930 1.3979 0.9831 0.9831 0.9474 0.7024 0.7024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18255.62720948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.77795330
PAW double counting = 19834.43859274 -20079.52093831
entropy T*S EENTRO = -0.00516629
eigenvalues EBANDS = -1875.22892335
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.12988208 eV
energy without entropy = -122.12471579 energy(sigma->0) = -122.12815998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 9308
total energy-change (2. order) :-0.6769692E-03 (-0.4937680E-04)
number of electron 170.0000014 magnetization
augmentation part 54.0672471 magnetization
Broyden mixing:
rms(total) = 0.40951E-02 rms(broyden)= 0.40797E-02
rms(prec ) = 0.70130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
3.0372 2.3537 1.9307 0.6984 0.6984 0.9307 0.9307 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18257.99221566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.79800258
PAW double counting = 19831.71800983 -20076.75573097
entropy T*S EENTRO = -0.00543450
eigenvalues EBANDS = -1872.92899966
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.13055905 eV
energy without entropy = -122.12512455 energy(sigma->0) = -122.12874755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 8990
total energy-change (2. order) :-0.6879574E-03 (-0.3613426E-04)
number of electron 170.0000014 magnetization
augmentation part 54.0691513 magnetization
Broyden mixing:
rms(total) = 0.27118E-02 rms(broyden)= 0.27038E-02
rms(prec ) = 0.41978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
3.4508 2.3087 2.3087 1.0511 1.0511 0.6990 0.6990 0.9724 0.8866 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18260.34807578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.81135656
PAW double counting = 19825.45083824 -20070.46025104
entropy T*S EENTRO = -0.00522551
eigenvalues EBANDS = -1870.61569879
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.13124701 eV
energy without entropy = -122.12602149 energy(sigma->0) = -122.12950517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 9048
total energy-change (2. order) :-0.4353311E-03 (-0.1595754E-04)
number of electron 170.0000014 magnetization
augmentation part 54.0680469 magnetization
Broyden mixing:
rms(total) = 0.27272E-02 rms(broyden)= 0.27151E-02
rms(prec ) = 0.34171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
4.1483 2.3708 2.3708 1.7236 1.1159 0.9684 0.9684 0.7067 0.7067 0.7776
0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18261.66502288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82090969
PAW double counting = 19825.47606933 -20070.44634089
entropy T*S EENTRO = -0.00544681
eigenvalues EBANDS = -1869.34766010
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.13168234 eV
energy without entropy = -122.12623553 energy(sigma->0) = -122.12986674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 7684
total energy-change (2. order) :-0.1719181E-03 (-0.6250732E-05)
number of electron 170.0000014 magnetization
augmentation part 54.0688505 magnetization
Broyden mixing:
rms(total) = 0.89753E-03 rms(broyden)= 0.89243E-03
rms(prec ) = 0.10912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
5.1306 2.6323 2.4359 1.9460 1.1269 0.7062 0.7062 0.9560 0.9560 0.8735
0.8735 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18262.23002891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82237694
PAW double counting = 19826.42499083 -20071.38526358
entropy T*S EENTRO = -0.00533887
eigenvalues EBANDS = -1868.79439999
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.13185426 eV
energy without entropy = -122.12651539 energy(sigma->0) = -122.13007464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 7232
total energy-change (2. order) :-0.5291073E-04 (-0.3003143E-05)
number of electron 170.0000014 magnetization
augmentation part 54.0689010 magnetization
Broyden mixing:
rms(total) = 0.47931E-03 rms(broyden)= 0.47794E-03
rms(prec ) = 0.57308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
5.8117 2.8299 2.4413 1.6356 1.6356 0.9755 0.9755 0.7073 0.7073 0.8570
0.8570 0.7946 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18262.47142367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82358313
PAW double counting = 19827.18016023 -20072.13316405
entropy T*S EENTRO = -0.00533859
eigenvalues EBANDS = -1868.56153354
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.13190717 eV
energy without entropy = -122.12656858 energy(sigma->0) = -122.13012764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5928
total energy-change (2. order) :-0.1021463E-04 (-0.4013842E-06)
number of electron 170.0000014 magnetization
augmentation part 54.0688120 magnetization
Broyden mixing:
rms(total) = 0.24274E-03 rms(broyden)= 0.24239E-03
rms(prec ) = 0.28403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
6.0724 2.9634 2.4437 1.7775 1.7775 0.9817 0.9817 0.9530 0.9530 0.7071
0.7071 0.8298 0.7680 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18262.52617060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82384548
PAW double counting = 19827.63061315 -20072.58117256
entropy T*S EENTRO = -0.00534775
eigenvalues EBANDS = -1868.50949443
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.13191738 eV
energy without entropy = -122.12656963 energy(sigma->0) = -122.13013480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5392
total energy-change (2. order) :-0.4254573E-05 (-0.1764659E-06)
number of electron 170.0000014 magnetization
augmentation part 54.0688120 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 1747.25709932
-Hartree energ DENC = -18262.54899616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82415193
PAW double counting = 19827.86160369 -20072.81280954
entropy T*S EENTRO = -0.00535353
eigenvalues EBANDS = -1868.48632736
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.13192164 eV
energy without entropy = -122.12656811 energy(sigma->0) = -122.13013713
--------------------------------------------------------------------------------------------------------
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)
1-105.6279 2-105.7313 3-105.4141 4-105.3251 5-105.6824
6-105.5428 7 -74.0094 8 -72.9764 9 -73.4191 10 -73.3994
11 -74.3488 12 -74.1525 13 -74.0555 14 -73.3704 15 -72.9353
16 -74.0830 17 -73.9867 18 -73.3782 19 -74.9693 20 -74.8343
21 -38.1976 22 -36.5037
E-fermi : 1.1594 XC(G=0): -7.5364 alpha+bet : -7.6966
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.8623 2.00000
3 -20.7825 2.00000
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86 1.0631 1.71948
87 1.1169 1.35096
88 3.0692 -0.00000
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90 4.8477 -0.00000
91 5.1346 -0.00000
92 5.3011 -0.00000
93 5.4925 -0.00000
94 6.2503 -0.00000
95 6.3161 -0.00000
96 6.6090 0.00000
97 6.9673 0.00000
98 7.2127 0.00000
99 7.3178 0.00000
100 7.6165 0.00000
101 7.8558 0.00000
102 8.1559 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -21.4183 2.00000
2 -20.8826 2.00000
3 -20.8084 2.00000
4 -20.7236 2.00000
5 -20.6706 2.00000
6 -20.5315 2.00000
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27 -19.7338 2.00000
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29 -19.7263 2.00000
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31 -19.6449 2.00000
32 -18.3337 2.00000
33 -17.9370 2.00000
34 -17.4530 2.00000
35 -16.6615 2.00000
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85 0.9661 2.04262
86 1.7600 -0.00018
87 1.7975 -0.00006
88 3.2668 -0.00000
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97 7.1018 0.00000
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99 7.4009 0.00000
100 7.6350 0.00000
101 7.9218 0.00000
102 8.2294 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -21.4184 2.00000
2 -20.8807 2.00000
3 -20.8082 2.00000
4 -20.7253 2.00000
5 -20.6709 2.00000
6 -20.5307 2.00000
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25 -19.8218 2.00000
26 -19.8164 2.00000
27 -19.7339 2.00000
28 -19.7275 2.00000
29 -19.7263 2.00000
30 -19.6746 2.00000
31 -19.6449 2.00000
32 -18.3403 2.00000
33 -17.9371 2.00000
34 -17.4408 2.00000
35 -16.6592 2.00000
36 -16.3875 2.00000
37 -16.2922 2.00000
38 -15.8534 2.00000
39 -15.8151 2.00000
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43 -14.9313 2.00000
44 -13.6482 2.00000
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51 -4.6711 2.00000
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87 1.7936 -0.00007
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98 7.3052 0.00000
99 7.4200 0.00000
100 7.6473 0.00000
101 7.9172 0.00000
102 8.2409 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -21.4155 2.00000
2 -20.9132 2.00000
3 -20.8404 2.00000
4 -20.7164 2.00000
5 -20.6675 2.00000
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102 8.0963 0.00000
k-point 5 : 0.0000 0.4000 0.0000
band No. band energies occupation
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2 -20.9097 2.00000
3 -20.8402 2.00000
4 -20.7186 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.754E+02 0.483E+02 0.540E+00 0.814E+02 -.379E+02 0.246E+02 -.601E+01 -.103E+02 -.252E+02 -.103E-03 0.248E-03 0.554E-03
0.520E+02 0.478E+02 -.461E+03 -.553E+02 -.489E+02 0.461E+03 0.336E+01 0.107E+01 0.368E+00 -.133E-04 0.563E-04 -.139E-02
-.473E+02 0.513E+02 0.428E+03 0.480E+02 -.544E+02 -.425E+03 -.783E+00 0.326E+01 -.280E+01 -.674E-04 -.585E-04 0.136E-02
0.646E+02 0.642E+02 0.102E+04 -.759E+02 -.754E+02 -.104E+04 0.113E+02 0.112E+02 0.183E+02 -.424E-03 -.427E-03 0.280E-03
0.699E+02 0.706E+02 -.815E+02 -.783E+02 -.788E+02 0.950E+02 0.820E+01 0.795E+01 -.136E+02 0.169E-03 0.189E-03 -.108E-04
0.505E+02 -.483E+02 0.432E+03 -.537E+02 0.492E+02 -.429E+03 0.332E+01 -.963E+00 -.241E+01 -.646E-04 -.687E-04 0.137E-02
-.468E+02 -.487E+02 -.481E+02 0.436E+02 0.477E+02 0.373E+02 0.544E+01 0.278E+01 0.136E+02 -.502E-04 -.908E-04 -.439E-03
-.594E+02 -.596E+02 0.100E+04 0.707E+02 0.710E+02 -.102E+04 -.113E+02 -.114E+02 0.174E+02 0.418E-03 0.428E-03 0.257E-03
-.133E+03 -.131E+03 -.637E+02 0.159E+03 0.156E+03 0.656E+02 -.249E+02 -.243E+02 -.155E+01 0.810E-04 -.363E-04 -.349E-03
0.138E+03 0.166E+03 0.612E+02 -.161E+03 -.195E+03 -.613E+02 0.223E+02 0.290E+02 0.101E+00 -.260E-03 -.386E-03 0.258E-03
-.165E+02 0.419E+02 0.868E+02 0.174E+02 -.454E+02 -.938E+02 -.739E+00 0.336E+01 0.730E+01 -.566E-04 0.129E-03 0.237E-03
-.204E+02 -.167E+02 -.642E+02 0.198E+02 0.163E+02 0.632E+02 -.185E+01 -.156E+01 -.243E+01 0.386E-04 0.170E-04 -.927E-04
-----------------------------------------------------------------------------------------------
-.216E+02 0.214E+01 0.804E+01 0.639E-13 0.639E-13 -.398E-12 0.216E+02 -.212E+01 -.804E+01 -.142E-02 -.112E-02 0.760E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.98574 2.50918 6.28459 0.006753 0.199813 -0.020786
2.22109 2.46626 9.42021 0.019856 0.029545 0.034364
4.59659 0.03147 8.06176 0.099179 -0.145779 0.003129
0.39262 0.41181 18.67508 -0.000229 0.026303 0.070729
2.73542 2.75027 17.32083 -0.007268 -0.030423 -0.098484
2.59612 2.62504 1.51573 0.070377 -0.039756 -0.083605
3.07548 3.44528 7.84889 -0.007272 -0.029765 -0.002770
0.71390 4.01548 6.30811 -0.089543 0.088642 0.078108
0.81900 3.81968 9.75328 -0.025353 0.018462 -0.032652
3.56960 1.05648 9.68818 0.030891 -0.028778 -0.091107
3.59940 1.18699 6.35252 -0.020215 0.076043 -0.044958
1.18376 1.55827 7.91946 0.001086 -0.012662 -0.053673
3.61656 1.74847 18.86030 -0.077726 0.165389 0.066402
1.35567 1.37533 16.98265 -0.036168 -0.033659 0.076083
1.19855 1.21390 1.47440 -0.192907 -0.241882 -0.031982
1.73365 3.63772 18.85503 0.164472 -0.055001 0.094274
4.10128 4.10765 1.49096 2.199115 1.825021 2.857253
4.11292 4.13204 17.05044 0.036582 0.028022 0.058034
2.72542 2.75990 3.51749 0.966529 1.096812 0.331595
1.90696 1.92726 4.31422 -0.851280 -0.875974 0.034307
3.67954 0.77468 5.46526 0.134106 -0.138522 0.247336
0.01937 4.65068 2.37284 -2.420985 -1.921850 -3.491596
-----------------------------------------------------------------------------------
total drift: -0.034603 0.026723 -0.003478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.1319216381 eV
energy without entropy= -122.1265681063 energy(sigma->0) = -122.13013713
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.840 0.859 10.148 11.847
2 0.888 0.887 10.113 11.888
3 0.784 0.812 10.151 11.747
4 0.784 0.817 10.153 11.754
5 0.888 0.890 10.114 11.891
6 0.831 0.854 10.153 11.837
7 1.260 2.860 0.003 4.124
8 1.271 2.794 0.003 4.068
9 1.279 2.753 0.003 4.036
10 1.278 2.755 0.003 4.037
11 1.253 2.893 0.008 4.154
12 1.259 2.874 0.004 4.136
13 1.260 2.864 0.003 4.128
14 1.280 2.752 0.003 4.035
15 1.267 2.802 0.003 4.073
16 1.260 2.865 0.003 4.129
17 1.257 2.796 0.003 4.057
18 1.278 2.756 0.003 4.038
19 1.285 2.745 0.016 4.046
20 1.289 2.732 0.016 4.037
21 0.150 0.006 0.000 0.156
22 0.100 0.002 0.000 0.102
--------------------------------------------------
tot 23.04 44.37 60.91 128.32
total amount of memory used by VASP MPI-rank0 306300. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3322. 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): 910.436
User time (sec): 767.019
System time (sec): 143.418
Elapsed time (sec): 911.848
Maximum memory used (kb): 922580.
Average memory used (kb): N/A
Minor page faults: 355606
Major page faults: 0
Voluntary context switches: 38662