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 2024.09.01 22:39:04
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 = 200
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 = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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 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 = 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 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 0.914 0.538 0.064- 19 2.30 3 2.42 14 2.43
2 0.847 0.307 0.387- 20 2.31 13 2.33 4 2.33 24 2.47
3 0.115 0.459 0.158- 8 2.34 17 2.38 7 2.39 1 2.42
4 0.130 0.310 0.308- 2 2.33 7 2.36 8 2.37 18 2.45
5 0.801 0.338 0.005- 10 2.37 7 2.37 14 2.39 23 2.40
6 0.936 0.460 0.505- 8 2.36 9 2.37 24 2.40 13 2.42
7 0.080 0.342 0.101- 21 2.33 4 2.36 5 2.37 3 2.39
8 0.154 0.427 0.364- 3 2.34 22 2.35 6 2.36 4 2.37
9 0.964 0.576 0.561- 11 2.13 27 2.22 6 2.37
10 0.759 0.257 0.844- 28 2.37 5 2.37 12 2.38 31 2.43
11 0.145 0.536 0.692- 35 1.70 9 2.13 16 2.16 25 2.51
12 0.999 0.231 0.713- 26 2.35 10 2.38 15 2.59
13 0.903 0.345 0.586- 31 2.30 2 2.33 15 2.38 6 2.42
14 0.846 0.448 0.919- 16 2.32 5 2.39 32 2.42 1 2.43
15 0.162 0.346 0.708- 29 2.37 13 2.38 16 2.46 26 2.54 12 2.59
16 0.114 0.453 0.820- 11 2.16 30 2.29 14 2.32 15 2.46
17 0.419 0.454 0.115- 30 2.29 19 2.31 3 2.38 23 2.44
18 0.327 0.237 0.425- 20 2.33 29 2.42 4 2.45
19 0.699 0.483 0.173- 1 2.30 17 2.31 24 2.35
20 0.563 0.287 0.324- 2 2.31 18 2.33 23 2.37
21 0.321 0.316 0.979- 7 2.33 26 2.33 30 2.34 23 2.37
22 0.438 0.428 0.445- 8 2.35 29 2.36 25 2.36 24 2.37
23 0.540 0.339 0.127- 21 2.37 20 2.37 5 2.40 17 2.44
24 0.722 0.422 0.358- 19 2.35 22 2.37 6 2.40 2 2.47
25 0.442 0.498 0.622- 33 1.79 32 2.30 22 2.36 11 2.51
26 0.266 0.239 0.818- 21 2.33 12 2.35 28 2.42 15 2.54
27 0.740 0.579 0.691- 34 1.68 33 1.76 9 2.22
28 0.536 0.219 0.709- 10 2.37 26 2.42 31 2.50
29 0.393 0.330 0.565- 22 2.36 15 2.37 31 2.41 18 2.42
30 0.375 0.427 0.911- 16 2.29 17 2.29 32 2.32 21 2.34
31 0.647 0.338 0.696- 13 2.30 32 2.35 29 2.41 10 2.43 28 2.50
32 0.603 0.448 0.776- 25 2.30 30 2.32 31 2.35 14 2.42
33 0.555 0.577 0.595- 27 1.76 25 1.79
34 0.716 0.615 0.831- 36 0.92 27 1.68
35 0.242 0.605 0.759- 11 1.70
36 0.780 0.602 0.899- 34 0.92
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.913548880 0.538239890 0.063895890
0.846729010 0.306840080 0.386665340
0.115200990 0.458671480 0.157693040
0.130140250 0.310483870 0.307850880
0.801157850 0.337573390 0.005018070
0.935693410 0.459521830 0.505049690
0.079509110 0.342277930 0.100899490
0.153960710 0.426595060 0.363924150
0.964130140 0.575605150 0.561487880
0.759025520 0.257178580 0.844337880
0.145276210 0.536076000 0.692061760
0.998615540 0.230542480 0.713005650
0.903099690 0.345399570 0.585771730
0.845799300 0.447892300 0.919067530
0.161798920 0.345796620 0.707547000
0.113909440 0.452669930 0.819857780
0.418845050 0.454190620 0.114513880
0.327232290 0.237133460 0.425181610
0.698540080 0.482924080 0.172928790
0.562733940 0.287281960 0.324433050
0.321167720 0.315536780 0.979067140
0.438418740 0.427962350 0.444776830
0.539746640 0.339370630 0.127397070
0.722112570 0.421705040 0.358216890
0.441836690 0.498093280 0.621821060
0.266076500 0.239414510 0.818358940
0.739604890 0.579194900 0.691415640
0.535851130 0.219013620 0.709231240
0.393494910 0.329630590 0.565046460
0.375020770 0.426760720 0.911175190
0.647387440 0.338462560 0.695640770
0.603231010 0.448098780 0.775881010
0.554557950 0.576637770 0.595299300
0.716283150 0.614732250 0.831065300
0.241528640 0.604501460 0.758719820
0.779798320 0.601536520 0.899066580
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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= -0.134E-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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 37
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91354888 0.53823989 0.06389589
0.84672901 0.30684008 0.38666534
0.11520099 0.45867148 0.15769304
0.13014025 0.31048387 0.30785088
0.80115785 0.33757339 0.00501807
0.93569341 0.45952183 0.50504969
0.07950911 0.34227793 0.10089949
0.15396071 0.42659506 0.36392415
0.96413014 0.57560515 0.56148788
0.75902552 0.25717858 0.84433788
0.14527621 0.53607600 0.69206176
0.99861554 0.23054248 0.71300565
0.90309969 0.34539957 0.58577173
0.84579930 0.44789230 0.91906753
0.16179892 0.34579662 0.70754700
0.11390944 0.45266993 0.81985778
0.41884505 0.45419062 0.11451388
0.32723229 0.23713346 0.42518161
0.69854008 0.48292408 0.17292879
0.56273394 0.28728196 0.32443305
0.32116772 0.31553678 0.97906714
0.43841874 0.42796235 0.44477683
0.53974664 0.33937063 0.12739707
0.72211257 0.42170504 0.35821689
0.44183669 0.49809328 0.62182106
0.26607650 0.23941451 0.81835894
0.73960489 0.57919490 0.69141564
0.53585113 0.21901362 0.70923124
0.39349491 0.32963059 0.56504646
0.37502077 0.42676072 0.91117519
0.64738744 0.33846256 0.69564077
0.60323101 0.44809878 0.77588101
0.55455795 0.57663777 0.59529930
0.71628315 0.61473225 0.83106530
0.24152864 0.60450146 0.75871982
0.77979832 0.60153652 0.89906658
position of ions in cartesian coordinates (Angst):
7.00061642 10.58346478 0.69245637
6.48856908 6.03342718 4.19039282
0.88279671 9.01890318 1.70896047
0.99727775 6.10507538 3.33626003
6.13935272 6.63773932 0.05438213
7.17031217 9.03562370 5.47335480
0.60928626 6.73024517 1.09347401
1.17981632 8.38818132 3.94394063
7.38822568 11.31818162 6.08499014
5.81648846 5.05692814 9.15030913
1.11326612 10.54091600 7.50005323
7.65249074 4.53317984 7.72702761
6.92054323 6.79162628 6.34816054
6.48144462 8.80695108 9.96017378
1.23988130 6.79943352 7.66787080
0.87289943 8.90089410 8.88501192
3.20965150 8.93079558 1.24101669
2.50761376 4.66277894 4.60780365
5.35298249 9.49578448 1.87407426
4.31228646 5.64885391 3.51596532
2.46114036 6.20443126 10.61040515
3.35964665 8.41506648 4.82016215
4.13613248 6.67307863 1.38063517
5.53362084 8.29202837 3.88208957
3.38583874 9.79405797 6.73883650
2.03897083 4.70763145 8.86876861
5.66766623 11.38876724 7.49305106
4.10628079 4.30648671 7.68612335
3.01539084 6.48155925 6.12355540
2.87382166 8.39143871 9.87464244
4.96099469 6.65522316 7.53883989
4.62261955 8.81101112 8.40842423
4.24963303 11.33848614 6.45141329
5.48894941 12.08754170 9.00647073
1.85085812 11.88637266 8.22244396
5.97567251 11.82807275 9.74341828
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 258503. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3296. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1368
Maximum index for augmentation-charges 1480 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) : 0.6643996E+03 (-0.4154131E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13212.59977258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.26479145
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00999749
eigenvalues EBANDS = -212.87978888
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 664.39957752 eV
energy without entropy = 664.40957502 energy(sigma->0) = 664.40291002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.7507411E+03 (-0.7150010E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13212.59977258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.26479145
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01698990
eigenvalues EBANDS = -963.61388941
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34151542 eV
energy without entropy = -86.32452552 energy(sigma->0) = -86.33585212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.8830509E+02 (-0.8654449E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13212.59977258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.26479145
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01086625
eigenvalues EBANDS = -1051.92510447
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.64660683 eV
energy without entropy = -174.63574058 energy(sigma->0) = -174.64298475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.3081977E+01 (-0.3062104E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13212.59977258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.26479145
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01384003
eigenvalues EBANDS = -1055.00410759
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.72858372 eV
energy without entropy = -177.71474370 energy(sigma->0) = -177.72397038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.1226983E+00 (-0.1226441E+00)
number of electron 142.0000007 magnetization 30.9704830
augmentation part -6.0898821 magnetization 28.9520769
Broyden mixing:
rms(total) = 0.28377E+01 rms(broyden)= 0.28372E+01
rms(prec ) = 0.29564E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13212.59977258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.26479145
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01382122
eigenvalues EBANDS = -1055.12682471
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.85128204 eV
energy without entropy = -177.83746082 energy(sigma->0) = -177.84667497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) : 0.3139915E+02 (-0.8065270E+01)
number of electron 142.0000007 magnetization 25.6677904
augmentation part -6.2697648 magnetization 23.7527175
Broyden mixing:
rms(total) = 0.17176E+01 rms(broyden)= 0.17173E+01
rms(prec ) = 0.17726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13319.47662861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.85794046
PAW double counting = 6726.68036259 -6169.27386526
entropy T*S EENTRO = -0.01613880
eigenvalues EBANDS = -939.08545728
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.45212769 eV
energy without entropy = -146.43598889 energy(sigma->0) = -146.44674809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.3910702E+00 (-0.1798465E+01)
number of electron 142.0000007 magnetization 21.2147451
augmentation part -6.4261164 magnetization 19.2524119
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11617E+01
rms(prec ) = 0.11920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
1.3641 0.7487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13384.84180873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -208.20209921
PAW double counting = 10319.85992953 -9763.64070549
entropy T*S EENTRO = -0.00990505
eigenvalues EBANDS = -875.58614904
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.84319785 eV
energy without entropy = -146.83329280 energy(sigma->0) = -146.83989617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.2488390E+01 (-0.2726688E+00)
number of electron 142.0000007 magnetization 15.8811391
augmentation part -6.3546699 magnetization 14.1994664
Broyden mixing:
rms(total) = 0.79503E+00 rms(broyden)= 0.79500E+00
rms(prec ) = 0.80620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.1025 1.0841 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13414.91830186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.24861676
PAW double counting = 12480.07831105 -11924.19092848
entropy T*S EENTRO = -0.00908926
eigenvalues EBANDS = -846.62050297
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.33158815 eV
energy without entropy = -149.32249889 energy(sigma->0) = -149.32855840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.6312294E+01 (-0.3447744E+00)
number of electron 142.0000007 magnetization 13.0602196
augmentation part -6.2268003 magnetization 12.0528332
Broyden mixing:
rms(total) = 0.58904E+00 rms(broyden)= 0.58899E+00
rms(prec ) = 0.60020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
2.4051 1.0363 0.7567 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13447.46178767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.82352688
PAW double counting = 14059.84251516 -13504.21391638
entropy T*S EENTRO = -0.01206390
eigenvalues EBANDS = -817.55264233
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.64388187 eV
energy without entropy = -155.63181797 energy(sigma->0) = -155.63986057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.4328925E+01 (-0.1337501E+00)
number of electron 142.0000007 magnetization 6.6209703
augmentation part -6.2291175 magnetization 5.9315648
Broyden mixing:
rms(total) = 0.46457E+00 rms(broyden)= 0.46456E+00
rms(prec ) = 0.46916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
3.0569 1.2529 1.2529 0.7624 0.5978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13465.85870973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.50997190
PAW double counting = 14527.79122997 -13972.26141203
entropy T*S EENTRO = -0.01490947
eigenvalues EBANDS = -801.69657352
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.97280655 eV
energy without entropy = -159.95789708 energy(sigma->0) = -159.96783673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.1123537E+02 (-0.9273196E+00)
number of electron 142.0000007 magnetization 3.5177944
augmentation part -6.2748241 magnetization 3.5282277
Broyden mixing:
rms(total) = 0.34155E+00 rms(broyden)= 0.34146E+00
rms(prec ) = 0.35948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
4.0253 1.9162 0.8640 0.8640 0.7903 0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13489.99916826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.20382183
PAW double counting = 14854.12008262 -14298.49460334
entropy T*S EENTRO = 0.01851786
eigenvalues EBANDS = -783.22672388
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.20817670 eV
energy without entropy = -171.22669456 energy(sigma->0) = -171.21434932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.5741790E+01 (-0.4558356E+00)
number of electron 142.0000007 magnetization 1.8787510
augmentation part -6.2585871 magnetization 1.8952095
Broyden mixing:
rms(total) = 0.20695E+00 rms(broyden)= 0.20693E+00
rms(prec ) = 0.22357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
4.9985 2.4263 0.9810 0.9810 0.8760 0.6738 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13482.63160184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.31626209
PAW double counting = 14361.19109213 -13805.24108492
entropy T*S EENTRO = 0.03242331
eigenvalues EBANDS = -792.56207307
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.94996635 eV
energy without entropy = -176.98238966 energy(sigma->0) = -176.96077412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3162683E+01 (-0.3187023E+00)
number of electron 142.0000007 magnetization 1.2730318
augmentation part -6.2107368 magnetization 1.2414201
Broyden mixing:
rms(total) = 0.11198E+00 rms(broyden)= 0.11188E+00
rms(prec ) = 0.12880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6699
5.7547 2.5375 0.9771 0.9771 0.9449 0.9449 0.6115 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13469.46678021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.91681433
PAW double counting = 13834.02215069 -13277.83794401
entropy T*S EENTRO = 0.02911342
eigenvalues EBANDS = -806.51991542
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.11264973 eV
energy without entropy = -180.14176315 energy(sigma->0) = -180.12235421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.8499786E+00 (-0.5113695E-01)
number of electron 142.0000007 magnetization 0.7553382
augmentation part -6.2073654 magnetization 0.7271269
Broyden mixing:
rms(total) = 0.71072E-01 rms(broyden)= 0.71062E-01
rms(prec ) = 0.86961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
6.2568 2.6130 1.6721 0.9908 0.9908 0.9321 0.7270 0.6107 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13463.18758801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.60154294
PAW double counting = 13760.84700785 -13204.66996983
entropy T*S EENTRO = 0.02853302
eigenvalues EBANDS = -812.95660853
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.96262832 eV
energy without entropy = -180.99116134 energy(sigma->0) = -180.97213933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.4965280E+00 (-0.2850762E-01)
number of electron 142.0000007 magnetization 0.4440536
augmentation part -6.2272892 magnetization 0.4234031
Broyden mixing:
rms(total) = 0.46236E-01 rms(broyden)= 0.46216E-01
rms(prec ) = 0.56175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
6.5563 2.6946 2.0454 0.9696 0.9696 0.9627 0.9627 0.6538 0.6538 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9550.12017134
-Hartree energ DENC = -13452.62502062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.22250516
PAW double counting = 13739.67531191 -13183.51529373
entropy T*S EENTRO = 0.02812915
eigenvalues EBANDS = -823.37731801
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.45915633 eV
energy without entropy = -181.48728548 energy(sigma->0) = -181.46853271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------