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 2024.09.04 20:47:21
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 0.801 0.586 0.075- 3 2.60
2 0.863 0.246 0.337-
3 0.989 0.478 0.115- 8 2.36 14 2.38 17 2.45 1 2.60 7 2.63
4 0.125 0.335 0.235- 18 2.44 7 2.47
5 0.677 0.323 0.940- 23 2.45 10 2.65
6 0.745 0.481 0.409- 8 2.26 13 2.34
7 1.000 0.353 0.028- 21 2.46 4 2.47 3 2.63
8 0.014 0.463 0.331- 9 2.10 6 2.26 3 2.36
9 0.064 0.566 0.371- 8 2.10
10 0.682 0.251 0.733- 28 2.55 15 2.60 31 2.61 5 2.65
11 0.034 0.638 0.902- 34 2.00
12 0.920 0.154 0.618-
13 0.844 0.379 0.497- 16 2.29 6 2.34
14 0.850 0.471 0.920- 3 2.38 19 2.65
15 0.997 0.291 0.677- 16 2.17 26 2.28 10 2.60
16 0.988 0.401 0.678- 25 1.57 15 2.17 13 2.29
17 0.302 0.464 0.072- 23 2.33 30 2.38 3 2.45 19 2.66
18 0.325 0.256 0.335- 4 2.44 20 2.61
19 0.636 0.430 0.097- 23 2.28 24 2.31 20 2.56 14 2.65 17 2.66
20 0.573 0.324 0.225- 24 0.66 23 2.23 19 2.56 18 2.61
21 0.239 0.318 0.890- 23 2.40 7 2.46 26 2.54 25 2.55
22 0.411 0.495 0.345-
23 0.418 0.355 0.059- 20 2.23 19 2.28 17 2.33 21 2.40 5 2.45 24 2.57
24 0.650 0.338 0.229- 20 0.66 19 2.31 23 2.57
25 0.147 0.420 0.762- 30 1.39 16 1.57 27 2.34 32 2.44 21 2.55
26 0.120 0.209 0.797- 15 2.28 28 2.49 21 2.54
27 0.330 0.512 0.712- 32 2.19 30 2.28 25 2.34
28 0.393 0.195 0.675- 26 2.49 10 2.55
29 0.200 0.362 0.494-
30 0.188 0.456 0.868- 25 1.39 27 2.28 17 2.38
31 0.542 0.316 0.549- 10 2.61 32 2.64
32 0.456 0.412 0.709- 27 2.19 25 2.44 31 2.64
33 0.753 0.539 0.717-
34 0.966 0.576 0.764- 11 2.00
35 0.344 0.854 0.412-
36 0.604 0.568 0.977-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.801087100 0.585547260 0.074925590
0.862706620 0.245523800 0.336542600
0.989479210 0.477924250 0.115242180
0.125085890 0.335329690 0.235096440
0.677391040 0.323198900 0.939837490
0.744934730 0.480627030 0.409143990
0.999851960 0.353074120 0.027965730
0.014430370 0.463171850 0.330692360
0.064066210 0.565828640 0.371141910
0.682275310 0.251185130 0.733383150
0.033977020 0.637771020 0.901949700
0.919662000 0.153508390 0.617606120
0.844350010 0.379217640 0.496650090
0.850395110 0.471281570 0.919579690
0.996562350 0.290649090 0.677301580
0.988254010 0.400750830 0.677886060
0.301856930 0.463782820 0.072352840
0.324755350 0.256028100 0.335371680
0.636161590 0.430362190 0.096950140
0.572540390 0.323684130 0.224856900
0.239331620 0.317867140 0.890391430
0.410978680 0.494832290 0.345395530
0.417714410 0.354709010 0.059477790
0.649804180 0.338316610 0.228587940
0.147265750 0.420182770 0.761816630
0.120317270 0.208695280 0.797041180
0.329949170 0.511567140 0.712132440
0.393409950 0.195015240 0.675080740
0.199929240 0.362070170 0.493964880
0.188332110 0.456427010 0.868017190
0.541656020 0.316203810 0.548921200
0.456041280 0.411760680 0.709081530
0.753032760 0.539357740 0.716540250
0.966080410 0.576024880 0.763693650
0.343849330 0.853807910 0.411786600
0.603547780 0.568261960 0.976965430
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.80108710 0.58554726 0.07492559
0.86270662 0.24552380 0.33654260
0.98947921 0.47792425 0.11524218
0.12508589 0.33532969 0.23509644
0.67739104 0.32319890 0.93983749
0.74493473 0.48062703 0.40914399
0.99985196 0.35307412 0.02796573
0.01443037 0.46317185 0.33069236
0.06406621 0.56582864 0.37114191
0.68227531 0.25118513 0.73338315
0.03397702 0.63777102 0.90194970
0.91966200 0.15350839 0.61760612
0.84435001 0.37921764 0.49665009
0.85039511 0.47128157 0.91957969
0.99656235 0.29064909 0.67730158
0.98825401 0.40075083 0.67788606
0.30185693 0.46378282 0.07235284
0.32475535 0.25602810 0.33537168
0.63616159 0.43036219 0.09695014
0.57254039 0.32368413 0.22485690
0.23933162 0.31786714 0.89039143
0.41097868 0.49483229 0.34539553
0.41771441 0.35470901 0.05947779
0.64980418 0.33831661 0.22858794
0.14726575 0.42018277 0.76181663
0.12031727 0.20869528 0.79704118
0.32994917 0.51156714 0.71213244
0.39340995 0.19501524 0.67508074
0.19992924 0.36207017 0.49396488
0.18833211 0.45642701 0.86801719
0.54165602 0.31620381 0.54892120
0.45604128 0.41176068 0.70908153
0.75303276 0.53935774 0.71654025
0.96608041 0.57602488 0.76369365
0.34384933 0.85380791 0.41178660
0.60354778 0.56826196 0.97696543
position of ions in cartesian coordinates (Angst):
6.13881056 11.51367433 0.81198810
6.61100710 4.82775903 3.64719966
7.58247813 9.39747232 1.24890947
0.95854568 6.59362123 2.54780125
5.19091528 6.35509229 10.18526324
5.70850933 9.45061735 4.43399980
7.66196555 6.94253173 0.30307189
0.11058137 9.10739440 3.58379909
0.49094577 11.12594513 4.02216138
5.22834393 4.93907833 7.94786388
0.26036930 12.54055534 9.77466341
7.04746187 3.01845082 6.69315810
6.47033856 7.45659438 5.38232615
6.51666277 9.26685664 9.96572419
7.63675694 5.71506212 7.34009332
7.57308930 7.88000365 7.34642748
2.31315984 9.11940797 0.78410654
2.48863272 5.03430613 3.63451009
4.87496988 8.46225478 1.05067387
4.38743426 6.36463342 2.43683269
1.83402214 6.25025336 9.64940343
3.14937072 9.72993680 3.74314116
3.20098730 6.97467873 0.64457627
4.97951441 6.65235333 2.47726694
1.12851217 8.26209582 8.25600489
0.92200327 4.10359616 8.63774250
2.52843348 10.05899583 7.71756441
3.01473979 3.83460417 7.31602550
1.53207776 7.11942196 5.35322584
1.44320779 8.97476994 9.40692797
4.15076425 6.21754714 5.94880176
3.49468993 8.09649143 7.68450090
5.77056534 10.60544518 7.76533299
7.40317079 11.32643482 8.27634665
2.63495180 16.78851032 4.46263845
4.62504699 11.17379175 10.58762838
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 396818. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3288. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. 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 1478 (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 : 3456
total energy-change (2. order) : 0.8294345E+03 (-0.4117865E+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 = 8649.06686307
-Hartree energ DENC = -12165.42000067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.62947578
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00542035
eigenvalues EBANDS = -184.61124732
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 829.43447555 eV
energy without entropy = 829.43989590 energy(sigma->0) = 829.43628233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4707
total energy-change (2. order) :-0.7021260E+03 (-0.6658691E+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 = 8649.06686307
-Hartree energ DENC = -12165.42000067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.62947578
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01002683
eigenvalues EBANDS = -886.75266868
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 127.30850136 eV
energy without entropy = 127.29847453 energy(sigma->0) = 127.30515908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5148
total energy-change (2. order) :-0.1035466E+03 (-0.9686178E+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 = 8649.06686307
-Hartree energ DENC = -12165.42000067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.62947578
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00784109
eigenvalues EBANDS = -990.28137840
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.76192372 eV
energy without entropy = 23.76976481 energy(sigma->0) = 23.76453742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5346
total energy-change (2. order) :-0.8411609E+01 (-0.8118718E+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 = 8649.06686307
-Hartree energ DENC = -12165.42000067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.62947578
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01087791
eigenvalues EBANDS = -998.68995025
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.35031505 eV
energy without entropy = 15.36119296 energy(sigma->0) = 15.35394102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5022
total energy-change (2. order) :-0.3450432E+00 (-0.3439399E+00)
number of electron 141.9999918 magnetization 32.0804487
augmentation part -6.8535072 magnetization 22.5125186
Broyden mixing:
rms(total) = 0.49001E+02 rms(broyden)= 0.49001E+02
rms(prec ) = 0.49045E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12165.42000067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.62947578
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01084999
eigenvalues EBANDS = -999.03502141
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.00527180 eV
energy without entropy = 15.01612180 energy(sigma->0) = 15.00888847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.2511862E+02 (-0.1577289E+02)
number of electron 141.9999981 magnetization 27.8080044
augmentation part -8.1421691 magnetization 17.5019907
Broyden mixing:
rms(total) = 0.14400E+02 rms(broyden)= 0.14400E+02
rms(prec ) = 0.14605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
1.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12389.45363798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.96703626
PAW double counting = 191940.62905720 -191384.22373137
entropy T*S EENTRO = -0.01080103
eigenvalues EBANDS = -762.37418861
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.12389383 eV
energy without entropy = 40.13469485 energy(sigma->0) = 40.12749417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5418
total energy-change (2. order) :-0.5653187E+02 (-0.2473228E+02)
number of electron 141.9999909 magnetization 25.4185419
augmentation part -6.0928662 magnetization 15.6423522
Broyden mixing:
rms(total) = 0.84020E+01 rms(broyden)= 0.84011E+01
rms(prec ) = 0.89496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
1.6225 0.6065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12165.11269523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.99262568
PAW double counting = 339922.78882783 -339366.25760213
entropy T*S EENTRO = -0.00864753
eigenvalues EBANDS = -1039.34946617
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.40797704 eV
energy without entropy = -16.39932951 energy(sigma->0) = -16.40509453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) : 0.4909034E+02 (-0.8969418E+01)
number of electron 141.9999909 magnetization 24.3713816
augmentation part -6.0725565 magnetization 16.2130886
Broyden mixing:
rms(total) = 0.57405E+01 rms(broyden)= 0.57404E+01
rms(prec ) = 0.59977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
1.6835 0.5850 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12278.76131681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.85702280
PAW double counting = 414820.01479793 -414264.65224628
entropy T*S EENTRO = -0.00671650
eigenvalues EBANDS = -879.57936488
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 32.68236253 eV
energy without entropy = 32.68907902 energy(sigma->0) = 32.68460136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) : 0.1245287E+02 (-0.3328420E+01)
number of electron 141.9999916 magnetization 22.4734729
augmentation part -6.3676321 magnetization 14.2196527
Broyden mixing:
rms(total) = 0.39822E+01 rms(broyden)= 0.39821E+01
rms(prec ) = 0.41647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
1.7290 0.5800 0.6223 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12308.02997262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.56099260
PAW double counting = 440840.60284538 -440285.66893290
entropy T*S EENTRO = 0.00263191
eigenvalues EBANDS = -838.73457822
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.13523282 eV
energy without entropy = 45.13260091 energy(sigma->0) = 45.13435551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4887
total energy-change (2. order) : 0.9032722E+01 (-0.1806898E+01)
number of electron 141.9999926 magnetization 21.6164041
augmentation part -7.1290933 magnetization 13.4117866
Broyden mixing:
rms(total) = 0.21707E+01 rms(broyden)= 0.21680E+01
rms(prec ) = 0.22294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
1.8171 0.7029 0.7029 0.5240 0.4771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12361.84897541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.76438547
PAW double counting = 467395.00223259 -466840.57962997
entropy T*S EENTRO = 0.01642466
eigenvalues EBANDS = -776.18194318
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 54.16795510 eV
energy without entropy = 54.15153044 energy(sigma->0) = 54.16248021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.2876675E+01 (-0.8812765E+00)
number of electron 141.9999924 magnetization 19.4438815
augmentation part -6.7130434 magnetization 11.4835358
Broyden mixing:
rms(total) = 0.17592E+01 rms(broyden)= 0.17580E+01
rms(prec ) = 0.19564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
1.8095 0.9986 0.9986 0.5379 0.5379 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12350.36998446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.29531329
PAW double counting = 476197.19119018 -475642.61513670
entropy T*S EENTRO = 0.00536422
eigenvalues EBANDS = -789.14907165
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.29128017 eV
energy without entropy = 51.28591595 energy(sigma->0) = 51.28949210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) :-0.2255584E+00 (-0.4802871E+00)
number of electron 141.9999930 magnetization 18.8427241
augmentation part -7.2269544 magnetization 11.6335125
Broyden mixing:
rms(total) = 0.87333E+00 rms(broyden)= 0.87037E+00
rms(prec ) = 0.92218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
1.8298 1.0277 1.0277 0.5954 0.5093 0.5093 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12374.25623069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.04629912
PAW double counting = 488542.91534263 -487988.43495926
entropy T*S EENTRO = -0.00066520
eigenvalues EBANDS = -764.63569842
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.06572180 eV
energy without entropy = 51.06638700 energy(sigma->0) = 51.06594354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.6163060E+00 (-0.2097105E+00)
number of electron 141.9999924 magnetization 15.5086212
augmentation part -7.1223488 magnetization 8.5096012
Broyden mixing:
rms(total) = 0.74616E+00 rms(broyden)= 0.74584E+00
rms(prec ) = 0.76995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
1.5987 1.4360 1.4360 0.6065 0.6065 0.6284 0.3786 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12374.57523378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.60252052
PAW double counting = 489178.15401055 -488623.65631992
entropy T*S EENTRO = 0.00136317
eigenvalues EBANDS = -764.39611556
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.44941581 eV
energy without entropy = 50.44805265 energy(sigma->0) = 50.44896142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.3900171E+01 (-0.3009440E+00)
number of electron 141.9999924 magnetization 13.0045297
augmentation part -6.8893632 magnetization 6.8274008
Broyden mixing:
rms(total) = 0.86603E+00 rms(broyden)= 0.86516E+00
rms(prec ) = 0.97940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
2.1287 2.1287 0.9392 0.7634 0.7634 0.6980 0.4240 0.4240 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12380.09807774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.00370162
PAW double counting = 490068.39660956 -489513.80737565
entropy T*S EENTRO = 0.02042660
eigenvalues EBANDS = -760.48286851
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.54924451 eV
energy without entropy = 46.52881791 energy(sigma->0) = 46.54243565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) :-0.3151036E+01 (-0.5870827E+00)
number of electron 141.9999938 magnetization 12.6797322
augmentation part -7.3753294 magnetization 7.5690927
Broyden mixing:
rms(total) = 0.90237E+00 rms(broyden)= 0.90153E+00
rms(prec ) = 0.10252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
2.0758 2.0758 1.1183 0.7714 0.7714 0.6977 0.4880 0.3464 0.3542 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8649.06686307
-Hartree energ DENC = -12396.71158198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.45780211
PAW double counting = 490454.80353113 -489900.27866259
entropy T*S EENTRO = 0.01456974
eigenvalues EBANDS = -745.49607715
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.39820890 eV
energy without entropy = 43.38363916 energy(sigma->0) = 43.39335232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------