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 2024.08.30 12:31:12
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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.918 0.789 0.280- 34 1.25
2 0.640 0.648 0.712-
3 0.933 0.206 0.106-
4 0.744 0.560 0.091- 32 1.42 13 2.58
5 0.088 0.387 0.752- 26 1.86 27 2.28 15 2.65
6 0.157 0.353 0.989- 15 1.04 22 2.49
7 0.529 0.165 0.680- 18 2.46
8 0.545 0.856 0.640-
9 0.591 0.001 0.232- 14 1.57
10 0.504 0.660 0.367-
11 0.157 0.430 0.320- 25 1.72
12 0.775 0.471 0.396- 13 2.15 32 2.37
13 0.575 0.503 0.269- 32 1.72 12 2.15 4 2.58
14 0.391 0.016 0.218- 9 1.57 29 2.32 16 2.57 28 2.63
15 0.212 0.401 0.978- 6 1.04 22 1.92 5 2.65
16 0.270 0.922 0.358- 28 0.76 14 2.57
17 0.860 0.999 0.795-
18 0.637 0.244 0.838- 7 2.46
19 0.196 0.771 0.460-
20 0.542 0.140 0.298-
21 0.012 0.095 0.457-
22 0.448 0.394 0.919- 15 1.92 6 2.49
23 0.495 0.953 0.994- 29 2.40
24 0.112 0.958 0.597-
25 0.035 0.372 0.401- 11 1.72 26 2.41
26 0.970 0.353 0.616- 5 1.86 25 2.41 27 2.46
27 0.974 0.477 0.645- 5 2.28 26 2.46
28 0.182 0.938 0.346- 16 0.76 14 2.63
29 0.451 0.071 0.033- 14 2.32 23 2.40
30 0.088 0.699 0.784-
31 0.332 0.829 0.149-
32 0.769 0.516 0.194- 4 1.42 13 1.72 12 2.37
33 0.810 0.947 0.585-
34 0.017 0.740 0.258- 1 1.25
35 0.058 0.056 0.907-
-----------------------------------------------------------------------------
| |
| 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 .
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)
0.917948440 0.789348540 0.279897190
0.639581030 0.647669440 0.711743400
0.933340330 0.206095380 0.105850340
0.743984060 0.559895920 0.090530150
0.088076790 0.387241530 0.751684360
0.156500850 0.353227440 0.989449580
0.529107180 0.165226750 0.680433160
0.545139310 0.856350540 0.639650840
0.591116240 0.000769770 0.231531410
0.503730070 0.660282680 0.366550760
0.157249870 0.429817730 0.319539190
0.775451600 0.471080580 0.396402120
0.575402180 0.502825990 0.269310660
0.391362490 0.016363930 0.218034070
0.212382610 0.401270560 0.978303190
0.270154350 0.922333500 0.358171180
0.859665110 0.998869200 0.795450600
0.636644710 0.244454540 0.838416020
0.196482660 0.770965760 0.460365790
0.541877620 0.139823660 0.297651160
0.011910160 0.095182770 0.456905710
0.447667120 0.393847370 0.919259390
0.495443210 0.952581100 0.993564280
0.111855630 0.957766540 0.596912810
0.034520690 0.371683330 0.400578560
0.969571160 0.352592640 0.615636170
0.973731920 0.476634990 0.644665270
0.181531710 0.937853960 0.346451830
0.450904330 0.071293020 0.033231900
0.087727490 0.698985040 0.783541360
0.332350770 0.829165910 0.148627360
0.769088680 0.516359600 0.193549270
0.809816250 0.947210500 0.585497510
0.017189130 0.740059350 0.258486080
0.058250780 0.056298440 0.906651430
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
----------------------------------------------------------------------------------------
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= 87
number of dos NEDOS = 301 number of ions NIONS = 35
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 1
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 19
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)
0.91794844 0.78934854 0.27989719
0.63958103 0.64766944 0.71174340
0.93334033 0.20609538 0.10585034
0.74398406 0.55989592 0.09053015
0.08807679 0.38724153 0.75168436
0.15650085 0.35322744 0.98944958
0.52910718 0.16522675 0.68043316
0.54513931 0.85635054 0.63965084
0.59111624 0.00076977 0.23153141
0.50373007 0.66028268 0.36655076
0.15724987 0.42981773 0.31953919
0.77545160 0.47108058 0.39640212
0.57540218 0.50282599 0.26931066
0.39136249 0.01636393 0.21803407
0.21238261 0.40127056 0.97830319
0.27015435 0.92233350 0.35817118
0.85966511 0.99886920 0.79545060
0.63664471 0.24445454 0.83841602
0.19648266 0.77096576 0.46036579
0.54187762 0.13982366 0.29765116
0.01191016 0.09518277 0.45690571
0.44766712 0.39384737 0.91925939
0.49544321 0.95258110 0.99356428
0.11185563 0.95776654 0.59691281
0.03452069 0.37168333 0.40057856
0.96957116 0.35259264 0.61563617
0.97373192 0.47663499 0.64466527
0.18153171 0.93785396 0.34645183
0.45090433 0.07129302 0.03323190
0.08772749 0.69898504 0.78354136
0.33235077 0.82916591 0.14862736
0.76908868 0.51635960 0.19354927
0.80981625 0.94721050 0.58549751
0.01718913 0.74005935 0.25848608
0.05825078 0.05629844 0.90665143
position of ions in cartesian coordinates (Angst):
7.03433069 15.52103928 3.03331862
4.90117339 12.73518897 7.71334828
7.15228028 4.05247407 1.14712766
5.70122425 11.00928946 0.98109877
0.67494125 7.61436893 8.14619885
1.19928166 6.94554648 10.72292236
4.05460123 3.24887011 7.37403107
4.17745705 16.83850630 6.93206246
4.52978286 0.01513606 2.50916609
3.86013390 12.98320437 3.97240589
1.20502148 8.45154901 3.46292928
5.94236316 9.26290455 4.29591284
4.40936445 9.88711772 2.91858964
2.99904990 0.32176559 2.36289191
1.62750918 7.89022315 10.60212603
2.07021980 18.13593584 3.88159420
6.58769970 19.64086497 8.62050497
4.87867208 4.80673407 9.08613240
1.50566627 15.15957684 4.98910376
4.15246239 2.74936661 3.22572301
0.09126875 1.87158832 4.95160597
3.43051791 7.74426022 9.96225302
3.79663086 18.73069743 10.76751443
0.85716088 18.83265925 6.46889932
0.26453550 7.30844649 4.34117401
7.42992076 6.93306434 6.67180924
7.46180508 9.37212147 6.98640514
1.39109565 18.44111620 3.75458856
3.45532497 1.40184178 0.36014274
0.67226453 13.74421274 8.49144144
2.54683719 16.30397220 1.61071334
5.89360346 10.15323045 2.09754376
6.20570291 18.62509478 6.34518875
0.13172202 14.55186100 2.80128086
0.44638155 1.10700186 9.82561728
--------------------------------------------------------------------------------------------------------
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 153595. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. 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 136.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 1485 (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 : 696
total energy-change (2. order) : 0.7052583E+03 (-0.3843943E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1509.21862990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.88945262
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00846912
eigenvalues EBANDS = -177.91975647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.25830970 eV
energy without entropy = 705.24984058 energy(sigma->0) = 705.25548666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.5614411E+03 (-0.5425970E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1509.21862990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.88945262
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00238062
eigenvalues EBANDS = -739.35001319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.81720324 eV
energy without entropy = 143.81958386 energy(sigma->0) = 143.81799678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.9155242E+02 (-0.8946361E+02)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1509.21862990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.88945262
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00319871
eigenvalues EBANDS = -830.90161920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.26477913 eV
energy without entropy = 52.26797784 energy(sigma->0) = 52.26584537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) :-0.6539993E+01 (-0.6417802E+01)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1509.21862990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.88945262
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00985474
eigenvalues EBANDS = -837.43495588
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.72478643 eV
energy without entropy = 45.73464116 energy(sigma->0) = 45.72807134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) :-0.2536665E+00 (-0.2496226E+00)
number of electron 136.0000037 magnetization
augmentation part -8.5036148 magnetization
Broyden mixing:
rms(total) = 0.30072E+02 rms(broyden)= 0.30072E+02
rms(prec ) = 0.30172E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1509.21862990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.88945262
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01058962
eigenvalues EBANDS = -837.68788749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.47111994 eV
energy without entropy = 45.48170956 energy(sigma->0) = 45.47464981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) : 0.2182860E+02 (-0.3378903E+02)
number of electron 135.9999996 magnetization
augmentation part -8.7445324 magnetization
Broyden mixing:
rms(total) = 0.13649E+02 rms(broyden)= 0.13648E+02
rms(prec ) = 0.14068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
1.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1685.73915085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.40709197
PAW double counting = 83345.06098176 -82788.18048534
entropy T*S EENTRO = -0.04296000
eigenvalues EBANDS = -642.50065801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.29972299 eV
energy without entropy = 67.34268299 energy(sigma->0) = 67.31404299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) :-0.1591478E+03 (-0.1911346E+03)
number of electron 136.0000032 magnetization
augmentation part -6.9674464 magnetization
Broyden mixing:
rms(total) = 0.39523E+01 rms(broyden)= 0.39515E+01
rms(prec ) = 0.78672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
1.6852 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1498.53339359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.58802565
PAW double counting = 216235.56100278 -215679.39300208
entropy T*S EENTRO = -0.00856670
eigenvalues EBANDS = -983.99522090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.84811874 eV
energy without entropy = -91.83955204 energy(sigma->0) = -91.84526317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1107
total energy-change (2. order) : 0.1419078E+03 (-0.5724076E+02)
number of electron 136.0000045 magnetization
augmentation part -7.3057259 magnetization
Broyden mixing:
rms(total) = 0.46480E+01 rms(broyden)= 0.46475E+01
rms(prec ) = 0.51868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
1.5667 0.5034 0.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1544.39544932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.53564673
PAW double counting = 225601.49686320 -225045.42367505
entropy T*S EENTRO = 0.01038931
eigenvalues EBANDS = -797.20185341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.05971540 eV
energy without entropy = 50.04932609 energy(sigma->0) = 50.05625229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.2102927E+02 (-0.1400164E+02)
number of electron 136.0000040 magnetization
augmentation part -7.7566543 magnetization
Broyden mixing:
rms(total) = 0.24649E+01 rms(broyden)= 0.24648E+01
rms(prec ) = 0.29137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
1.8549 0.6755 0.6755 0.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1595.10282969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.14312882
PAW double counting = 206798.42805490 -206242.98830485
entropy T*S EENTRO = -0.00423420
eigenvalues EBANDS = -727.20965632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.08898843 eV
energy without entropy = 71.09322263 energy(sigma->0) = 71.09039983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) : 0.8022754E+01 (-0.3872489E+01)
number of electron 136.0000033 magnetization
augmentation part -7.8923409 magnetization
Broyden mixing:
rms(total) = 0.13235E+01 rms(broyden)= 0.13233E+01
rms(prec ) = 0.17686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8765
1.7662 0.7727 0.7727 0.5354 0.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1626.19318343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.43075133
PAW double counting = 226138.32635988 -225583.55689735
entropy T*S EENTRO = -0.01429974
eigenvalues EBANDS = -689.12857338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.11174206 eV
energy without entropy = 79.12604180 energy(sigma->0) = 79.11650864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.3568781E+01 (-0.1960660E+01)
number of electron 136.0000031 magnetization
augmentation part -7.9823413 magnetization
Broyden mixing:
rms(total) = 0.94098E+00 rms(broyden)= 0.94082E+00
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8178
1.6869 0.8430 0.8430 0.5948 0.5948 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1637.58943986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.70105332
PAW double counting = 226177.69613857 -225623.09028861
entropy T*S EENTRO = -0.02234318
eigenvalues EBANDS = -674.72157786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.68052315 eV
energy without entropy = 82.70286633 energy(sigma->0) = 82.68797088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2324542E+01 (-0.1234826E+01)
number of electron 136.0000021 magnetization
augmentation part -8.2420264 magnetization
Broyden mixing:
rms(total) = 0.60979E+00 rms(broyden)= 0.60912E+00
rms(prec ) = 0.74081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
1.6339 0.8926 0.8926 0.6233 0.6233 0.4853 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1653.81336406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.07072043
PAW double counting = 223727.86360180 -223173.34438631
entropy T*S EENTRO = 0.00590686
eigenvalues EBANDS = -656.74505977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.00506548 eV
energy without entropy = 84.99915863 energy(sigma->0) = 85.00309653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3224794E-01 (-0.3807604E+00)
number of electron 136.0000026 magnetization
augmentation part -8.1746858 magnetization
Broyden mixing:
rms(total) = 0.66936E+00 rms(broyden)= 0.66925E+00
rms(prec ) = 0.75854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8777
1.6866 1.3061 1.3061 0.7166 0.7166 0.5102 0.5102 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1648.84158556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.38386775
PAW double counting = 222993.27648110 -222438.68557644
entropy T*S EENTRO = -0.02357708
eigenvalues EBANDS = -661.41364825
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.03731342 eV
energy without entropy = 85.06089050 energy(sigma->0) = 85.04517245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4458212E+00 (-0.3339459E+00)
number of electron 136.0000029 magnetization
augmentation part -8.1132563 magnetization
Broyden mixing:
rms(total) = 0.86961E+00 rms(broyden)= 0.86954E+00
rms(prec ) = 0.10510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
2.2894 1.4601 1.4601 0.7693 0.7693 0.5312 0.5312 0.4219 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1644.78320165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.66773624
PAW double counting = 224762.04989682 -224207.37231918
entropy T*S EENTRO = -0.00078123
eigenvalues EBANDS = -665.74345371
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.59149222 eV
energy without entropy = 84.59227345 energy(sigma->0) = 84.59175263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.9285397E+00 (-0.3394428E+00)
number of electron 136.0000015 magnetization
augmentation part -8.3829355 magnetization
Broyden mixing:
rms(total) = 0.42233E+00 rms(broyden)= 0.42099E+00
rms(prec ) = 0.47869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8781
2.2741 1.4191 1.4191 0.7710 0.7710 0.5687 0.5687 0.3583 0.3583 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1657.77383680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.05402016
PAW double counting = 231508.44671409 -230953.95432755
entropy T*S EENTRO = -0.01266489
eigenvalues EBANDS = -652.24092012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.52003197 eV
energy without entropy = 85.53269686 energy(sigma->0) = 85.52425360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) : 0.5548472E-01 (-0.7398551E-01)
number of electron 136.0000022 magnetization
augmentation part -8.2676266 magnetization
Broyden mixing:
rms(total) = 0.28081E+00 rms(broyden)= 0.28044E+00
rms(prec ) = 0.31428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8670
2.3532 1.4077 1.4077 0.8013 0.8013 0.6609 0.5655 0.4181 0.4181 0.4316
0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1656.73039116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.10384424
PAW double counting = 232239.33951959 -231684.88434669
entropy T*S EENTRO = -0.01132170
eigenvalues EBANDS = -653.14318653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.57551669 eV
energy without entropy = 85.58683838 energy(sigma->0) = 85.57929059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.3219717E-01 (-0.5813787E-01)
number of electron 136.0000020 magnetization
augmentation part -8.2974547 magnetization
Broyden mixing:
rms(total) = 0.17049E+00 rms(broyden)= 0.17047E+00
rms(prec ) = 0.24010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8636
2.3288 1.4153 1.4153 0.8274 0.8274 0.8264 0.8264 0.4820 0.4820 0.3305
0.3305 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1653.97870029
-Hartree energ DENC = -1657.33166096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.03958413
PAW double counting = 234114.89128290 -233560.45784175
entropy T*S EENTRO = -0.02137114
eigenvalues EBANDS = -652.60659281
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.54331952 eV
energy without entropy = 85.56469066 energy(sigma->0) = 85.55044323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------