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 2024.09.06 18:59:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1.11 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.318 0.497 0.550- 14 1.70 11 1.73 3 1.81 4 1.96 2 2.66
2 0.493 0.464 0.518- 13 1.68 12 1.69 4 1.83 3 2.10 1 2.66
3 0.398 0.429 0.668- 17 1.12 16 1.13 1 1.81 2 2.10
4 0.406 0.534 0.409- 19 1.12 18 1.13 2 1.83 1 1.96
5 0.506 0.707 0.653- 21 1.09 20 1.09 22 1.12 13 1.45
6 0.223 0.647 0.707- 24 1.10 25 1.11 23 1.12 14 1.44
7 0.559 0.228 0.406- 27 1.13 26 1.20 28 1.20 12 1.59
8 0.589 0.242 0.640- 29 1.16 30 1.23 31 1.24 12 1.57
9 0.217 0.265 0.579- 32 1.09 34 1.10 33 1.10 11 1.44
10 0.190 0.396 0.378- 36 1.09 37 1.09 35 1.10 11 1.44
11 0.244 0.376 0.495- 10 1.44 9 1.44 1 1.73
12 0.567 0.338 0.520- 8 1.57 7 1.59 2 1.69
13 0.547 0.590 0.593- 5 1.45 2 1.68
14 0.281 0.652 0.592- 6 1.44 1 1.70
15 0.672 0.512 0.354-
16 0.413 0.485 0.763- 3 1.13
17 0.411 0.320 0.683- 3 1.12
18 0.412 0.640 0.372- 4 1.13
19 0.405 0.465 0.321- 4 1.12
20 0.452 0.760 0.603- 5 1.09
21 0.549 0.794 0.668- 5 1.09
22 0.477 0.705 0.757- 5 1.12
23 0.255 0.608 0.799- 6 1.12
24 0.201 0.751 0.719- 6 1.10
25 0.166 0.579 0.683- 6 1.11
26 0.630 0.186 0.370- 7 1.20
27 0.526 0.279 0.319- 7 1.13
28 0.518 0.126 0.430- 7 1.20
29 0.573 0.303 0.736- 8 1.16
30 0.668 0.206 0.644- 8 1.23
31 0.550 0.134 0.655- 8 1.24
32 0.260 0.259 0.666- 9 1.09
33 0.222 0.169 0.526- 9 1.10
34 0.148 0.277 0.614- 9 1.10
35 0.193 0.311 0.310- 10 1.10
36 0.217 0.484 0.328- 10 1.09
37 0.121 0.417 0.407- 10 1.09
38 0.620 0.574 0.443-
39 0.623 0.425 0.475-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.317763310 0.496613760 0.549839000
0.492526440 0.464497170 0.517536850
0.397971740 0.429442040 0.667779390
0.405799140 0.534118610 0.409448330
0.505993460 0.706602280 0.653490150
0.222736280 0.646966460 0.706631050
0.558861760 0.227537390 0.406258330
0.589030890 0.242196990 0.640052280
0.216881900 0.265277400 0.578829840
0.189826670 0.396116600 0.378430610
0.243601710 0.375910350 0.495499760
0.567449140 0.338050640 0.519529950
0.547119350 0.590086920 0.593078950
0.280662530 0.651909900 0.592396450
0.672441610 0.512200470 0.353820310
0.413315720 0.484594720 0.763423300
0.410900240 0.319906840 0.682767970
0.412159140 0.640150820 0.371868960
0.404512180 0.465006710 0.320902990
0.451923000 0.759602360 0.602606120
0.549158630 0.793571900 0.668100330
0.476870190 0.705120360 0.757079970
0.255262860 0.607894520 0.799299080
0.201307520 0.751017230 0.718842980
0.166258190 0.579376610 0.682924470
0.630225180 0.186068560 0.370494730
0.526371050 0.279484660 0.318535230
0.518491170 0.126274100 0.430144460
0.572853160 0.303424230 0.735726680
0.667598620 0.206299010 0.644449740
0.549765640 0.134361870 0.654783150
0.259997640 0.259271000 0.666156320
0.222179170 0.169259120 0.526498550
0.148156680 0.276613320 0.614061660
0.193173590 0.310921810 0.309565010
0.217360760 0.483521130 0.327859230
0.120790370 0.417356460 0.406595070
0.619931110 0.574187500 0.443107340
0.623010400 0.424967660 0.474923760
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
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 20
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.31776331 0.49661376 0.54983900
0.49252644 0.46449717 0.51753685
0.39797174 0.42944204 0.66777939
0.40579914 0.53411861 0.40944833
0.50599346 0.70660228 0.65349015
0.22273628 0.64696646 0.70663105
0.55886176 0.22753739 0.40625833
0.58903089 0.24219699 0.64005228
0.21688190 0.26527740 0.57882984
0.18982667 0.39611660 0.37843061
0.24360171 0.37591035 0.49549976
0.56744914 0.33805064 0.51952995
0.54711935 0.59008692 0.59307895
0.28066253 0.65190990 0.59239645
0.67244161 0.51220047 0.35382031
0.41331572 0.48459472 0.76342330
0.41090024 0.31990684 0.68276797
0.41215914 0.64015082 0.37186896
0.40451218 0.46500671 0.32090299
0.45192300 0.75960236 0.60260612
0.54915863 0.79357190 0.66810033
0.47687019 0.70512036 0.75707997
0.25526286 0.60789452 0.79929908
0.20130752 0.75101723 0.71884298
0.16625819 0.57937661 0.68292447
0.63022518 0.18606856 0.37049473
0.52637105 0.27948466 0.31853523
0.51849117 0.12627410 0.43014446
0.57285316 0.30342423 0.73572668
0.66759862 0.20629901 0.64444974
0.54976564 0.13436187 0.65478315
0.25999764 0.25927100 0.66615632
0.22217917 0.16925912 0.52649855
0.14815668 0.27661332 0.61406166
0.19317359 0.31092181 0.30956501
0.21736076 0.48352113 0.32785923
0.12079037 0.41735646 0.40659507
0.61993111 0.57418750 0.44310734
0.62301040 0.42496766 0.47492376
position of ions in cartesian coordinates (Angst):
4.76644965 4.96613760 5.49839000
7.38789660 4.64497170 5.17536850
5.96957610 4.29442040 6.67779390
6.08698710 5.34118610 4.09448330
7.58990190 7.06602280 6.53490150
3.34104420 6.46966460 7.06631050
8.38292640 2.27537390 4.06258330
8.83546335 2.42196990 6.40052280
3.25322850 2.65277400 5.78829840
2.84740005 3.96116600 3.78430610
3.65402565 3.75910350 4.95499760
8.51173710 3.38050640 5.19529950
8.20679025 5.90086920 5.93078950
4.20993795 6.51909900 5.92396450
10.08662415 5.12200470 3.53820310
6.19973580 4.84594720 7.63423300
6.16350360 3.19906840 6.82767970
6.18238710 6.40150820 3.71868960
6.06768270 4.65006710 3.20902990
6.77884500 7.59602360 6.02606120
8.23737945 7.93571900 6.68100330
7.15305285 7.05120360 7.57079970
3.82894290 6.07894520 7.99299080
3.01961280 7.51017230 7.18842980
2.49387285 5.79376610 6.82924470
9.45337770 1.86068560 3.70494730
7.89556575 2.79484660 3.18535230
7.77736755 1.26274100 4.30144460
8.59279740 3.03424230 7.35726680
10.01397930 2.06299010 6.44449740
8.24648460 1.34361870 6.54783150
3.89996460 2.59271000 6.66156320
3.33268755 1.69259120 5.26498550
2.22235020 2.76613320 6.14061660
2.89760385 3.10921810 3.09565010
3.26041140 4.83521130 3.27859230
1.81185555 4.17356460 4.06595070
9.29896665 5.74187500 4.43107340
9.34515600 4.24967660 4.74923760
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 144305. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4271. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 38721. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2423
Maximum index for augmentation-charges 1453 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) : 0.5961425E+03 (-0.2784114E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6272.87418040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.37000167
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.00190013
eigenvalues EBANDS = -557.68504597
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.14254041 eV
energy without entropy = 596.14444054 energy(sigma->0) = 596.14317378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.6612486E+03 (-0.6341762E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6272.87418040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.37000167
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00637289
eigenvalues EBANDS = -1218.94193870
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.10607931 eV
energy without entropy = -65.11245220 energy(sigma->0) = -65.10820360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1521304E+03 (-0.1510381E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6272.87418040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.37000167
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02899438
eigenvalues EBANDS = -1371.09497341
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.23649252 eV
energy without entropy = -217.26548690 energy(sigma->0) = -217.24615732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.7722197E+01 (-0.7676503E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6272.87418040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.37000167
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02403847
eigenvalues EBANDS = -1378.81221403
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.95868905 eV
energy without entropy = -224.98272753 energy(sigma->0) = -224.96670188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) :-0.2395017E+00 (-0.2392691E+00)
number of electron 92.0000003 magnetization
augmentation part 3.8470659 magnetization
Broyden mixing:
rms(total) = 0.26135E+01 rms(broyden)= 0.26117E+01
rms(prec ) = 0.30288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6272.87418040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.37000167
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02346559
eigenvalues EBANDS = -1379.05114288
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.19819079 eV
energy without entropy = -225.22165638 energy(sigma->0) = -225.20601265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) : 0.1811427E+02 (-0.4746585E+01)
number of electron 92.0000001 magnetization
augmentation part 3.1416585 magnetization
Broyden mixing:
rms(total) = 0.13582E+01 rms(broyden)= 0.13577E+01
rms(prec ) = 0.14977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6447.74934274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.57358934
PAW double counting = 4208.52018056 -4187.83535931
entropy T*S EENTRO = 0.01160090
eigenvalues EBANDS = -1194.29798936
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.08392555 eV
energy without entropy = -207.09552646 energy(sigma->0) = -207.08779252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) : 0.2398443E+01 (-0.7658021E+00)
number of electron 92.0000004 magnetization
augmentation part 3.1783095 magnetization
Broyden mixing:
rms(total) = 0.70081E+00 rms(broyden)= 0.70064E+00
rms(prec ) = 0.78529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
0.8824 1.6639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6512.53731137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.30410856
PAW double counting = 5735.25040346 -5714.70105014
entropy T*S EENTRO = 0.02163737
eigenvalues EBANDS = -1130.71666542
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.68548250 eV
energy without entropy = -204.70711987 energy(sigma->0) = -204.69269495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) : 0.9745708E+00 (-0.1244523E+00)
number of electron 92.0000003 magnetization
augmentation part 3.1104137 magnetization
Broyden mixing:
rms(total) = 0.30925E+00 rms(broyden)= 0.30918E+00
rms(prec ) = 0.35851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
2.2533 1.3027 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6558.62911457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.26478830
PAW double counting = 6778.75588836 -6758.41697716
entropy T*S EENTRO = 0.01160639
eigenvalues EBANDS = -1086.39049807
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.71091169 eV
energy without entropy = -203.72251808 energy(sigma->0) = -203.71478049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) : 0.2700063E+00 (-0.3776132E-01)
number of electron 92.0000002 magnetization
augmentation part 3.1108730 magnetization
Broyden mixing:
rms(total) = 0.87878E-01 rms(broyden)= 0.87832E-01
rms(prec ) = 0.13229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
2.2447 1.4824 0.8220 1.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6587.57127698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.90424141
PAW double counting = 7394.86740272 -7374.50796176
entropy T*S EENTRO = 0.01159976
eigenvalues EBANDS = -1058.83830557
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.44090538 eV
energy without entropy = -203.45250513 energy(sigma->0) = -203.44477196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.2307029E-01 (-0.1107638E-01)
number of electron 92.0000003 magnetization
augmentation part 3.1211464 magnetization
Broyden mixing:
rms(total) = 0.53284E-01 rms(broyden)= 0.53230E-01
rms(prec ) = 0.90562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.2760 1.5360 0.8451 0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6597.02059883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.13443284
PAW double counting = 7392.55510546 -7372.15641299
entropy T*S EENTRO = 0.01160243
eigenvalues EBANDS = -1049.63535905
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.41783508 eV
energy without entropy = -203.42943751 energy(sigma->0) = -203.42170256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.6713251E-02 (-0.5119979E-02)
number of electron 92.0000002 magnetization
augmentation part 3.1050642 magnetization
Broyden mixing:
rms(total) = 0.39634E-01 rms(broyden)= 0.39601E-01
rms(prec ) = 0.66523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.4035 2.4035 1.1767 1.1767 0.8037 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6604.04703769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.32657372
PAW double counting = 7397.40437486 -7376.99821560
entropy T*S EENTRO = 0.01159873
eigenvalues EBANDS = -1042.80181092
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.41112183 eV
energy without entropy = -203.42272057 energy(sigma->0) = -203.41498808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.6601817E-02 (-0.2735531E-02)
number of electron 92.0000002 magnetization
augmentation part 3.1132277 magnetization
Broyden mixing:
rms(total) = 0.17306E-01 rms(broyden)= 0.17285E-01
rms(prec ) = 0.33622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.8503 2.5096 1.2879 1.0380 1.0380 0.7998 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6612.34073669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.43441767
PAW double counting = 7364.53550096 -7344.08762752
entropy T*S EENTRO = 0.01159914
eigenvalues EBANDS = -1034.66427225
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.41772365 eV
energy without entropy = -203.42932279 energy(sigma->0) = -203.42159003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.8918272E-02 (-0.7873971E-03)
number of electron 92.0000002 magnetization
augmentation part 3.1088863 magnetization
Broyden mixing:
rms(total) = 0.11395E-01 rms(broyden)= 0.11388E-01
rms(prec ) = 0.21237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
3.7397 2.4287 1.7052 1.2713 0.7973 0.7973 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6617.12805292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.53595044
PAW double counting = 7359.63050930 -7339.18481034
entropy T*S EENTRO = 0.01159872
eigenvalues EBANDS = -1029.98523217
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.42664192 eV
energy without entropy = -203.43824064 energy(sigma->0) = -203.43050816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1253702E-01 (-0.4395600E-03)
number of electron 92.0000002 magnetization
augmentation part 3.1071604 magnetization
Broyden mixing:
rms(total) = 0.75614E-02 rms(broyden)= 0.75549E-02
rms(prec ) = 0.12717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6212
4.1387 2.3865 1.9839 1.1207 1.1207 0.7991 0.7991 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3609.71765830
-Hartree energ DENC = -6619.78971723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.55152495
PAW double counting = 7353.21852010 -7332.77082008
entropy T*S EENTRO = 0.01159858
eigenvalues EBANDS = -1027.35368032
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.43917894 eV
energy without entropy = -203.45077752 energy(sigma->0) = -203.44304514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------