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 22:39:06
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 0.920 0.540 0.071- 19 2.32 3 2.41 14 2.46
2 0.853 0.303 0.389- 20 2.30 13 2.33 4 2.34 24 2.50
3 0.118 0.460 0.163- 8 2.34 17 2.38 7 2.40 1 2.41
4 0.138 0.313 0.312- 2 2.34 7 2.35 8 2.38 18 2.44
5 0.804 0.335 0.013- 7 2.37 14 2.38 23 2.38 10 2.40
6 0.930 0.457 0.505- 9 2.33 8 2.35 13 2.38 24 2.42
7 0.084 0.343 0.106- 21 2.35 4 2.35 5 2.37 3 2.40
8 0.158 0.429 0.369- 3 2.34 6 2.35 22 2.37 4 2.38
9 0.937 0.573 0.548- 6 2.33 27 2.36 11 2.43
10 0.767 0.257 0.845- 28 2.37 5 2.40 12 2.41 31 2.46
11 0.124 0.552 0.725- 16 2.38 25 2.39 9 2.43
12 0.002 0.221 0.712- 26 2.38 10 2.41 15 2.53
13 0.906 0.344 0.587- 31 2.30 2 2.33 15 2.37 6 2.38
14 0.846 0.446 0.932- 16 2.36 5 2.38 32 2.46 1 2.46
15 0.158 0.334 0.712- 29 2.35 13 2.37 16 2.39 26 2.46 12 2.53
16 0.102 0.440 0.810- 30 2.32 14 2.36 11 2.38 15 2.39
17 0.421 0.455 0.116- 19 2.31 30 2.31 3 2.38 23 2.45
18 0.333 0.239 0.429- 20 2.34 29 2.41 4 2.44
19 0.704 0.480 0.174- 17 2.31 1 2.32 24 2.37
20 0.568 0.290 0.327- 2 2.30 18 2.34 23 2.36
21 0.323 0.316 0.979- 7 2.35 26 2.35 23 2.38 30 2.39
22 0.438 0.434 0.460- 8 2.37 29 2.37 25 2.38 24 2.39
23 0.541 0.339 0.130- 20 2.36 5 2.38 21 2.38 17 2.45
24 0.712 0.417 0.359- 19 2.37 22 2.39 6 2.42 2 2.50
25 0.380 0.512 0.622- 33 1.76 22 2.38 11 2.39
26 0.266 0.234 0.825- 21 2.35 12 2.38 28 2.43 15 2.46
27 0.715 0.560 0.697- 34 1.61 33 1.72 9 2.36 32 2.51
28 0.539 0.217 0.716- 10 2.37 26 2.43 31 2.54
29 0.389 0.331 0.569- 15 2.35 22 2.37 18 2.41 31 2.41
30 0.368 0.430 0.911- 17 2.31 16 2.32 32 2.35 21 2.39
31 0.648 0.338 0.695- 13 2.30 32 2.36 29 2.41 10 2.46 28 2.54
32 0.609 0.448 0.779- 30 2.35 31 2.36 14 2.46 27 2.51
33 0.520 0.583 0.631- 35 1.05 27 1.72 25 1.76
34 0.682 0.610 0.812- 36 0.97 27 1.61
35 0.447 0.628 0.631- 33 1.05
36 0.740 0.606 0.891- 34 0.97
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)
0.920100510 0.540337530 0.071055960
0.853027210 0.303298510 0.388933280
0.118192220 0.459872800 0.163108890
0.137865000 0.312558130 0.312454130
0.804166510 0.334587600 0.013439550
0.929573360 0.456604590 0.504964750
0.084147860 0.342983770 0.105748140
0.157911970 0.429005110 0.369332770
0.937072750 0.572725320 0.547819010
0.767276160 0.256700920 0.844966570
0.124222460 0.551897650 0.725237400
0.002087280 0.221127650 0.711841820
0.905698930 0.344465440 0.586930500
0.846091140 0.445624680 0.931699210
0.158430810 0.334250370 0.712077740
0.101522540 0.440493840 0.810453570
0.420884200 0.454830340 0.116019060
0.332511390 0.238500870 0.429110330
0.703897720 0.480351640 0.173622060
0.567926010 0.289788330 0.327002090
0.323113360 0.316040820 0.978540710
0.438273580 0.433755190 0.460377480
0.540763950 0.339308210 0.129838220
0.712178030 0.416796780 0.359404430
0.379829970 0.512112330 0.622394470
0.266435240 0.234295790 0.824951490
0.715489990 0.559749890 0.697301770
0.539046790 0.217168470 0.715635430
0.389284770 0.331067920 0.568947560
0.368001080 0.430272960 0.910631790
0.648054140 0.338360980 0.694652470
0.608545320 0.447901500 0.779471170
0.520400010 0.582606570 0.630984800
0.682357360 0.610269460 0.811883850
0.446748660 0.627595990 0.631391520
0.739935180 0.606238050 0.891146370
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)
0.92010051 0.54033753 0.07105596
0.85302721 0.30329851 0.38893328
0.11819222 0.45987280 0.16310889
0.13786500 0.31255813 0.31245413
0.80416651 0.33458760 0.01343955
0.92957336 0.45660459 0.50496475
0.08414786 0.34298377 0.10574814
0.15791197 0.42900511 0.36933277
0.93707275 0.57272532 0.54781901
0.76727616 0.25670092 0.84496657
0.12422246 0.55189765 0.72523740
0.00208728 0.22112765 0.71184182
0.90569893 0.34446544 0.58693050
0.84609114 0.44562468 0.93169921
0.15843081 0.33425037 0.71207774
0.10152254 0.44049384 0.81045357
0.42088420 0.45483034 0.11601906
0.33251139 0.23850087 0.42911033
0.70389772 0.48035164 0.17362206
0.56792601 0.28978833 0.32700209
0.32311336 0.31604082 0.97854071
0.43827358 0.43375519 0.46037748
0.54076395 0.33930821 0.12983822
0.71217803 0.41679678 0.35940443
0.37982997 0.51211233 0.62239447
0.26643524 0.23429579 0.82495149
0.71548999 0.55974989 0.69730177
0.53904679 0.21716847 0.71563543
0.38928477 0.33106792 0.56894756
0.36800108 0.43027296 0.91063179
0.64805414 0.33836098 0.69465247
0.60854532 0.44790150 0.77947117
0.52040001 0.58260657 0.63098480
0.68235736 0.61026946 0.81188385
0.44674866 0.62759599 0.63139152
0.73993518 0.60623805 0.89114637
position of ions in cartesian coordinates (Angst):
7.05082222 10.62471089 0.77005191
6.53683281 5.96378893 4.21497108
0.90571880 9.04252485 1.76765345
1.05647328 6.14586177 3.38614664
6.16240838 6.57902944 0.14564790
7.12341362 8.97826171 5.47243429
0.64483347 6.74412417 1.14602009
1.21009522 8.43557038 4.00255526
7.18088219 11.26155524 5.93685704
5.87971394 5.04753586 9.15712241
0.95192913 10.85201868 7.85958627
0.01599504 4.34805509 7.71441488
6.94046147 6.77325839 6.36071843
6.48368101 8.76236265 10.09706658
1.21407114 6.57239845 7.71697161
0.77797738 8.66147443 8.78309606
3.22527771 8.94337446 1.25732872
2.54806803 4.68966646 4.65038021
5.39403862 9.44520233 1.88158741
4.35207381 5.69813691 3.54380667
2.47604999 6.21434225 10.60470009
3.35853427 8.52897168 4.98923045
4.14392823 6.67185126 1.40709055
5.45749146 8.19551676 3.89495925
2.91067504 10.06971596 6.74505069
2.04171989 4.60698155 8.94021378
5.48287134 11.00641806 7.55684058
4.13076946 4.27020534 7.75552722
2.98312812 6.50982162 6.16583263
2.82002908 8.46050024 9.86875347
4.96610368 6.65322579 7.52812943
4.66334364 8.80713198 8.44733173
3.98787732 11.45585125 6.83814633
5.22897269 11.99978942 8.79859637
3.42347966 12.34048271 6.84255406
5.67019728 11.92051940 9.65758491
--------------------------------------------------------------------------------------------------------
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 258491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3284. 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 1356
Maximum index for augmentation-charges 1474 (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 : 1728
total energy-change (2. order) : 0.6686164E+03 (-0.4145581E+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 = 9467.16484575
-Hartree energ DENC = -13129.98644519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40708775
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01443699
eigenvalues EBANDS = -208.20307689
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.61642950 eV
energy without entropy = 668.60199251 energy(sigma->0) = 668.61161717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.7532158E+03 (-0.7149359E+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 = 9467.16484575
-Hartree energ DENC = -13129.98644519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40708775
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02189011
eigenvalues EBANDS = -961.38251971
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.59934043 eV
energy without entropy = -84.57745032 energy(sigma->0) = -84.59204372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.8982457E+02 (-0.8814147E+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 = 9467.16484575
-Hartree energ DENC = -13129.98644519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40708775
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03447847
eigenvalues EBANDS = -1051.19449859
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.42390766 eV
energy without entropy = -174.38942919 energy(sigma->0) = -174.41241484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.3180584E+01 (-0.3163814E+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 = 9467.16484575
-Hartree energ DENC = -13129.98644519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40708775
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03340031
eigenvalues EBANDS = -1054.37616043
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.60449135 eV
energy without entropy = -177.57109103 energy(sigma->0) = -177.59335791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) :-0.1200993E+00 (-0.1200350E+00)
number of electron 142.0000020 magnetization 31.0584683
augmentation part -6.1280199 magnetization 28.3755576
Broyden mixing:
rms(total) = 0.28378E+01 rms(broyden)= 0.28372E+01
rms(prec ) = 0.29549E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13129.98644519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40708775
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03353243
eigenvalues EBANDS = -1054.49612764
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.72459067 eV
energy without entropy = -177.69105824 energy(sigma->0) = -177.71341319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) : 0.3053976E+02 (-0.7714874E+01)
number of electron 142.0000020 magnetization 26.1143124
augmentation part -6.2762762 magnetization 23.1940992
Broyden mixing:
rms(total) = 0.16649E+01 rms(broyden)= 0.16646E+01
rms(prec ) = 0.17247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13237.91247079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.68744469
PAW double counting = 6626.59845970 -6069.14272194
entropy T*S EENTRO = -0.02612308
eigenvalues EBANDS = -937.63674289
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.18482915 eV
energy without entropy = -147.15870607 energy(sigma->0) = -147.17612146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.1480046E+01 (-0.1693934E+01)
number of electron 142.0000018 magnetization 21.4041103
augmentation part -6.3934323 magnetization 18.4760043
Broyden mixing:
rms(total) = 0.11182E+01 rms(broyden)= 0.11181E+01
rms(prec ) = 0.11482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
1.3772 0.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13304.49391784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.40442062
PAW double counting = 9861.13860924 -9304.79013694
entropy T*S EENTRO = -0.02132824
eigenvalues EBANDS = -872.71589558
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.66487544 eV
energy without entropy = -148.64354721 energy(sigma->0) = -148.65776603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.1408650E+01 (-0.2678742E+00)
number of electron 142.0000018 magnetization 16.3082358
augmentation part -6.3526058 magnetization 13.6097770
Broyden mixing:
rms(total) = 0.75870E+00 rms(broyden)= 0.75868E+00
rms(prec ) = 0.77114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
2.1646 0.9992 0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13341.33701317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.59447703
PAW double counting = 12180.97448044 -11625.05823508
entropy T*S EENTRO = -0.02186241
eigenvalues EBANDS = -836.65863306
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.07352577 eV
energy without entropy = -150.05166336 energy(sigma->0) = -150.06623830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.5326060E+01 (-0.2762851E+00)
number of electron 142.0000019 magnetization 13.4454795
augmentation part -6.2346734 magnetization 11.2770485
Broyden mixing:
rms(total) = 0.55156E+00 rms(broyden)= 0.55152E+00
rms(prec ) = 0.55983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.4763 1.0360 0.7892 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13374.44204793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.75324278
PAW double counting = 13668.05849256 -13112.36081789
entropy T*S EENTRO = -0.00268777
eigenvalues EBANDS = -806.52149694
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.39958622 eV
energy without entropy = -155.39689845 energy(sigma->0) = -155.39869030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.4316243E+01 (-0.1270501E+00)
number of electron 142.0000019 magnetization 7.3394709
augmentation part -6.2174837 magnetization 5.4579406
Broyden mixing:
rms(total) = 0.43575E+00 rms(broyden)= 0.43574E+00
rms(prec ) = 0.44066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
3.0949 1.2655 1.2655 0.7836 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13392.78084012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.55661150
PAW double counting = 14039.34787511 -13483.70401129
entropy T*S EENTRO = 0.00608890
eigenvalues EBANDS = -790.65054517
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.71582953 eV
energy without entropy = -159.72191843 energy(sigma->0) = -159.71785916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1083169E+02 (-0.8712039E+00)
number of electron 142.0000018 magnetization 4.7793207
augmentation part -6.2382119 magnetization 4.2426271
Broyden mixing:
rms(total) = 0.32613E+00 rms(broyden)= 0.32608E+00
rms(prec ) = 0.34869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
3.9005 1.8837 0.9541 0.7666 0.7666 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13417.39509296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.13481881
PAW double counting = 14253.48288008 -13697.71414332
entropy T*S EENTRO = 0.00440855
eigenvalues EBANDS = -771.41296967
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.54752159 eV
energy without entropy = -170.55193014 energy(sigma->0) = -170.54899111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.4284259E+01 (-0.3052770E+00)
number of electron 142.0000018 magnetization 2.6195412
augmentation part -6.2458708 magnetization 2.4284034
Broyden mixing:
rms(total) = 0.25485E+00 rms(broyden)= 0.25484E+00
rms(prec ) = 0.27634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
4.7886 2.3683 0.9793 0.9793 0.8672 0.7123 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13414.43635052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.91883717
PAW double counting = 13975.28604098 -13419.29783020
entropy T*S EENTRO = 0.01614554
eigenvalues EBANDS = -776.10316365
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.83178048 eV
energy without entropy = -174.84792603 energy(sigma->0) = -174.83716233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.3790425E+01 (-0.3987175E+00)
number of electron 142.0000018 magnetization 1.5457845
augmentation part -6.2164535 magnetization 1.4666686
Broyden mixing:
rms(total) = 0.12599E+00 rms(broyden)= 0.12594E+00
rms(prec ) = 0.14155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
5.8956 2.5751 1.0547 1.0547 0.9479 0.9479 0.6466 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13399.97944337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.86387541
PAW double counting = 13468.67894216 -12912.42316902
entropy T*S EENTRO = 0.03397776
eigenvalues EBANDS = -791.69085262
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.62220596 eV
energy without entropy = -178.65618372 energy(sigma->0) = -178.63353188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.1454314E+01 (-0.1324510E+00)
number of electron 142.0000018 magnetization 0.9873073
augmentation part -6.1931861 magnetization 0.9157565
Broyden mixing:
rms(total) = 0.93942E-01 rms(broyden)= 0.93916E-01
rms(prec ) = 0.10802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
6.4627 2.6487 1.5543 0.9940 0.9940 0.8791 0.7233 0.6083 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13389.33129098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.10276073
PAW double counting = 13280.32003842 -12724.00588231
entropy T*S EENTRO = 0.04084677
eigenvalues EBANDS = -802.61968592
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.07652020 eV
energy without entropy = -180.11736697 energy(sigma->0) = -180.09013579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.5541743E+00 (-0.2867318E-01)
number of electron 142.0000018 magnetization 0.5170947
augmentation part -6.1962512 magnetization 0.4759631
Broyden mixing:
rms(total) = 0.61853E-01 rms(broyden)= 0.61849E-01
rms(prec ) = 0.73979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7484
6.9084 2.5089 2.0823 1.0698 1.0698 1.0316 0.8110 0.7681 0.6093 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9467.16484575
-Hartree energ DENC = -13382.09416904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.64530983
PAW double counting = 13274.65048786 -12718.35254224
entropy T*S EENTRO = 0.04132943
eigenvalues EBANDS = -809.85270520
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.63069447 eV
energy without entropy = -180.67202390 energy(sigma->0) = -180.64447095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------