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 2024.02.18 13:23:07
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 = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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 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 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
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
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 = 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 = 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 = 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
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
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 N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.519 0.589 0.507- 32 2.01 33 2.02 3 2.03 2 2.03
2 0.612 0.665 0.445- 5 1.46 6 1.46 1 2.03
3 0.543 0.596 0.640- 8 1.46 7 1.46 1 2.03
4 0.623 0.308 0.374- 18 1.03 9 1.45 10 1.45
5 0.705 0.641 0.456- 11 1.10 13 1.11 12 1.11 2 1.46
6 0.592 0.700 0.357- 15 1.10 14 1.11 16 1.11 2 1.46
7 0.553 0.683 0.682- 20 1.10 22 1.11 21 1.11 3 1.46
8 0.506 0.528 0.700- 24 1.10 23 1.11 25 1.11 3 1.46
9 0.592 0.337 0.287- 26 1.10 27 1.10 28 1.12 4 1.45
10 0.590 0.220 0.398- 31 1.10 29 1.10 30 1.11 4 1.45
11 0.717 0.616 0.524- 5 1.10
12 0.729 0.590 0.408- 5 1.11
13 0.747 0.701 0.447- 5 1.11
14 0.630 0.762 0.346- 6 1.11
15 0.520 0.716 0.351- 6 1.10
16 0.609 0.653 0.302- 6 1.11
17 0.354 0.626 0.497- 32 0.97
18 0.604 0.354 0.421- 4 1.03
19 0.470 0.444 0.442- 33 0.98
20 0.581 0.731 0.635- 7 1.10
21 0.489 0.710 0.707- 7 1.11
22 0.599 0.678 0.739- 7 1.11
23 0.551 0.518 0.757- 8 1.11
24 0.500 0.464 0.665- 8 1.10
25 0.440 0.547 0.727- 8 1.11
26 0.615 0.406 0.274- 9 1.10
27 0.620 0.294 0.235- 9 1.10
28 0.518 0.336 0.279- 9 1.12
29 0.617 0.170 0.352- 10 1.10
30 0.516 0.214 0.395- 10 1.11
31 0.611 0.203 0.465- 10 1.10
32 0.404 0.635 0.456- 17 0.97 1 2.01
33 0.518 0.457 0.484- 19 0.98 1 2.02
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.518674290 0.589322970 0.507467840
0.611806350 0.665230870 0.445219290
0.543176850 0.595726040 0.640371420
0.623257330 0.307906450 0.373868110
0.705219470 0.640961130 0.456485590
0.591703850 0.699945210 0.356698890
0.552712790 0.682931020 0.681918690
0.506104500 0.528324880 0.699568120
0.592123350 0.337198950 0.286877270
0.589783560 0.220008120 0.397582740
0.717437520 0.615539990 0.524243880
0.728527720 0.589967570 0.408223600
0.747235520 0.700870950 0.447285980
0.630112330 0.761904820 0.345570380
0.520496180 0.716293340 0.351025320
0.609406580 0.653153310 0.302185180
0.353766560 0.625569380 0.496588920
0.604119000 0.353517120 0.421078540
0.469983470 0.443655020 0.442211640
0.581133790 0.731167050 0.634553430
0.488885680 0.710369250 0.707363790
0.598834910 0.678094690 0.739293420
0.551350810 0.518315670 0.756972440
0.499716310 0.464262890 0.664589930
0.439895100 0.546791540 0.727091070
0.615267860 0.405536190 0.273810280
0.619872320 0.293733230 0.234527650
0.518198940 0.335904480 0.279162680
0.617498130 0.169700010 0.351696340
0.515802240 0.213960380 0.394572810
0.611338960 0.202611420 0.465447700
0.403681190 0.634727250 0.456083330
0.518379070 0.457121390 0.483502650
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 78
number of dos NEDOS = 301 number of ions NIONS = 33
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 3 6 21 2
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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 = 2 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 24.46 24.46*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 = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 0.32E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 102.27 690.17
Fermi-wavevector in a.u.,A,eV,Ry = 0.481744 0.910364 3.157604 0.232077
Thomas-Fermi vector in A = 1.480001
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
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 35
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.51867429 0.58932297 0.50746784
0.61180635 0.66523087 0.44521929
0.54317685 0.59572604 0.64037142
0.62325733 0.30790645 0.37386811
0.70521947 0.64096113 0.45648559
0.59170385 0.69994521 0.35669889
0.55271279 0.68293102 0.68191869
0.50610450 0.52832488 0.69956812
0.59212335 0.33719895 0.28687727
0.58978356 0.22000812 0.39758274
0.71743752 0.61553999 0.52424388
0.72852772 0.58996757 0.40822360
0.74723552 0.70087095 0.44728598
0.63011233 0.76190482 0.34557038
0.52049618 0.71629334 0.35102532
0.60940658 0.65315331 0.30218518
0.35376656 0.62556938 0.49658892
0.60411900 0.35351712 0.42107854
0.46998347 0.44365502 0.44221164
0.58113379 0.73116705 0.63455343
0.48888568 0.71036925 0.70736379
0.59883491 0.67809469 0.73929342
0.55135081 0.51831567 0.75697244
0.49971631 0.46426289 0.66458993
0.43989510 0.54679154 0.72709107
0.61526786 0.40553619 0.27381028
0.61987232 0.29373323 0.23452765
0.51819894 0.33590448 0.27916268
0.61749813 0.16970001 0.35169634
0.51580224 0.21396038 0.39457281
0.61133896 0.20261142 0.46544770
0.40368119 0.63472725 0.45608333
0.51837907 0.45712139 0.48350265
position of ions in cartesian coordinates (Angst):
7.78011435 8.83984455 7.61201760
9.17709525 9.97846305 6.67828935
8.14765275 8.93589060 9.60557130
9.34885995 4.61859675 5.60802165
10.57829205 9.61441695 6.84728385
8.87555775 10.49917815 5.35048335
8.29069185 10.24396530 10.22878035
7.59156750 7.92487320 10.49352180
8.88185025 5.05798425 4.30315905
8.84675340 3.30012180 5.96374110
10.76156280 9.23309985 7.86365820
10.92791580 8.84951355 6.12335400
11.20853280 10.51306425 6.70928970
9.45168495 11.42857230 5.18355570
7.80744270 10.74440010 5.26537980
9.14109870 9.79729965 4.53277770
5.30649840 9.38354070 7.44883380
9.06178500 5.30275680 6.31617810
7.04975205 6.65482530 6.63317460
8.71700685 10.96750575 9.51830145
7.33328520 10.65553875 10.61045685
8.98252365 10.17142035 11.08940130
8.27026215 7.77473505 11.35458660
7.49574465 6.96394335 9.96884895
6.59842650 8.20187310 10.90636605
9.22901790 6.08304285 4.10715420
9.29808480 4.40599845 3.51791475
7.77298410 5.03856720 4.18744020
9.26247195 2.54550015 5.27544510
7.73703360 3.20940570 5.91859215
9.17008440 3.03917130 6.98171550
6.05521785 9.52090875 6.84124995
7.77568605 6.85682085 7.25253975
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 322039. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4398. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1026. kBytes
wavefun : 51300. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization 33.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2766
Maximum index for augmentation-charges 2204 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6359940E+03 (-0.2317762E+04)
number of electron 86.0000000 magnetization 33.0000000
augmentation part 86.0000000 magnetization 33.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9031.40417972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.24822191
PAW double counting = 3564.05620856 -3611.96262550
entropy T*S EENTRO = -0.02317190
eigenvalues EBANDS = -678.86556306
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.99397586 eV
energy without entropy = 636.01714776 energy(sigma->0) = 636.00169983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.5636856E+03 (-0.5223580E+03)
number of electron 86.0000000 magnetization 33.0000000
augmentation part 86.0000000 magnetization 33.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9031.40417972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.24822191
PAW double counting = 3564.05620856 -3611.96262550
entropy T*S EENTRO = -0.02905903
eigenvalues EBANDS = -1242.54525447
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.30839732 eV
energy without entropy = 72.33745635 energy(sigma->0) = 72.31808367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2068921E+03 (-0.2041346E+03)
number of electron 86.0000000 magnetization 33.0000000
augmentation part 86.0000000 magnetization 33.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9031.40417972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.24822191
PAW double counting = 3564.05620856 -3611.96262550
entropy T*S EENTRO = 0.01281585
eigenvalues EBANDS = -1449.47926614
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58373946 eV
energy without entropy = -134.59655531 energy(sigma->0) = -134.58801141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1691003E+02 (-0.1683647E+02)
number of electron 86.0000000 magnetization 33.0000000
augmentation part 86.0000000 magnetization 33.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9031.40417972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.24822191
PAW double counting = 3564.05620856 -3611.96262550
entropy T*S EENTRO = 0.01357029
eigenvalues EBANDS = -1466.39005545
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.49377433 eV
energy without entropy = -151.50734463 energy(sigma->0) = -151.49829776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.3001758E+00 (-0.2998623E+00)
number of electron 86.0000006 magnetization 25.1185991
augmentation part 11.3219331 magnetization 25.1531018
Broyden mixing:
rms(total) = 0.40125E+01 rms(broyden)= 0.40104E+01
rms(prec ) = 0.43257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9031.40417972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.24822191
PAW double counting = 3564.05620856 -3611.96262550
entropy T*S EENTRO = 0.01359358
eigenvalues EBANDS = -1466.69025449
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.79395009 eV
energy without entropy = -151.80754366 energy(sigma->0) = -151.79848128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) : 0.9292800E+02 (-0.2281909E+02)
number of electron 86.0000006 magnetization 18.8631915
augmentation part 10.8475688 magnetization 18.4290602
Broyden mixing:
rms(total) = 0.18746E+01 rms(broyden)= 0.18733E+01
rms(prec ) = 0.20185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9215.57393782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.32807607
PAW double counting = 4955.22569281 -5002.65469618
entropy T*S EENTRO = 0.01473004
eigenvalues EBANDS = -1280.15090100
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86595051 eV
energy without entropy = -58.88068055 energy(sigma->0) = -58.87086053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.5183407E+02 (-0.4733355E+01)
number of electron 86.0000005 magnetization 14.3051377
augmentation part 10.5677927 magnetization 13.9126515
Broyden mixing:
rms(total) = 0.12136E+01 rms(broyden)= 0.12133E+01
rms(prec ) = 0.12745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
1.0115 0.7662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9308.79304167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.39403588
PAW double counting = 6109.07151165 -6158.56508599
entropy T*S EENTRO = 0.01829280
eigenvalues EBANDS = -1199.77082251
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.70002425 eV
energy without entropy = -110.71831706 energy(sigma->0) = -110.70612185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1390907E+02 (-0.5643640E+00)
number of electron 86.0000005 magnetization 8.0268097
augmentation part 10.5403311 magnetization 7.7096975
Broyden mixing:
rms(total) = 0.78556E+00 rms(broyden)= 0.78549E+00
rms(prec ) = 0.82616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
1.6235 1.1476 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9337.05365514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.47679635
PAW double counting = 6785.55380413 -6836.53716543
entropy T*S EENTRO = 0.01577190
eigenvalues EBANDS = -1175.00972831
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.60909092 eV
energy without entropy = -124.62486282 energy(sigma->0) = -124.61434822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 366
total energy-change (2. order) :-0.2767006E+02 (-0.1371342E+01)
number of electron 86.0000004 magnetization 5.2368319
augmentation part 10.5309710 magnetization 5.0211455
Broyden mixing:
rms(total) = 0.31846E+00 rms(broyden)= 0.31821E+00
rms(prec ) = 0.33447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.1612 1.3576 0.7773 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9365.98792299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.62245706
PAW double counting = 7534.95281444 -7587.26156374
entropy T*S EENTRO = 0.02081436
eigenvalues EBANDS = -1152.57083537
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.27915066 eV
energy without entropy = -152.29996502 energy(sigma->0) = -152.28608878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1043063E+02 (-0.5484517E+00)
number of electron 86.0000004 magnetization 3.8571567
augmentation part 10.5060354 magnetization 3.6493318
Broyden mixing:
rms(total) = 0.21959E+00 rms(broyden)= 0.21933E+00
rms(prec ) = 0.23501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.8738 1.8738 0.8105 0.8105 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9376.67601709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.54768975
PAW double counting = 7682.06171850 -7734.28419838
entropy T*S EENTRO = 0.02919192
eigenvalues EBANDS = -1145.33324948
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.70977919 eV
energy without entropy = -162.73897111 energy(sigma->0) = -162.71950983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.3779757E+01 (-0.1454876E+00)
number of electron 86.0000004 magnetization 1.6366254
augmentation part 10.5003681 magnetization 1.5283797
Broyden mixing:
rms(total) = 0.14547E+00 rms(broyden)= 0.14538E+00
rms(prec ) = 0.15680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
2.3845 2.3845 1.1163 0.9012 0.6641 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.30929550
Ewald energy TEWEN = 5380.76529480
-Hartree energ DENC = -9374.61186325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.42834429
PAW double counting = 7567.68329267 -7619.54335134
entropy T*S EENTRO = 0.02144469
eigenvalues EBANDS = -1148.41248845
atomic energy EATOM = 4695.87049528
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.48953582 eV
energy without entropy = -166.51098051 energy(sigma->0) = -166.49668405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------