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 2024.08.31 11:38:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE 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 0.930 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.852 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.095 0.283 0.333- 18 2.28 2 2.34 7 2.35 8 2.64
5 0.818 0.333 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.958 0.422 0.519- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.61
7 0.082 0.333 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.37 18 2.62 4 2.64
9 0.832 0.545 0.520- 27 2.36 11 2.37 6 2.61
10 0.772 0.244 0.883- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.36 9 2.37 6 2.41 25 2.43
12 0.015 0.205 0.763- 26 2.34 10 2.40 15 2.52
13 0.902 0.311 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.36 1 2.39
15 0.138 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.099 0.435 0.819- 14 2.33 30 2.34 11 2.36 15 2.38
17 0.422 0.462 0.122- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.365 0.292 0.421- 4 2.28 29 2.33 20 2.35 8 2.62
19 0.689 0.484 0.208- 17 2.30 1 2.31 24 2.34
20 0.644 0.313 0.341- 18 2.35 23 2.35 24 2.40 2 2.43
21 0.326 0.318 0.011- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.435 0.438 0.521- 8 2.37 24 2.38 29 2.45 27 2.46 25 2.51
23 0.562 0.347 0.142- 5 2.34 20 2.35 21 2.38 17 2.50
24 0.693 0.429 0.401- 19 2.34 22 2.38 6 2.40 20 2.40
25 0.319 0.556 0.551- 35 1.73 11 2.43 22 2.51 27 2.54
26 0.276 0.232 0.866- 21 2.34 12 2.34 28 2.41 15 2.51
27 0.599 0.517 0.653- 35 1.69 32 2.36 9 2.36 22 2.46 25 2.54
28 0.538 0.210 0.751- 10 2.38 26 2.41 31 2.53
29 0.398 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.45
30 0.368 0.427 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.671 0.327 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.437 0.814- 30 2.32 27 2.36 14 2.36 31 2.38
33 0.655 0.699 0.625- 34 0.72
34 0.659 0.710 0.561- 33 0.72
35 0.452 0.579 0.673- 27 1.69 25 1.73
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)
0.929788340 0.528159030 0.108301450
0.851945990 0.232920900 0.428360450
0.135691540 0.448036870 0.195770690
0.094874280 0.282766410 0.333265960
0.818203930 0.333494550 0.026395560
0.957581770 0.421675480 0.518566660
0.081913200 0.333458330 0.137051030
0.198846590 0.406969900 0.390323710
0.832349020 0.545250610 0.519929260
0.771613660 0.244082560 0.882799010
0.061280200 0.511092250 0.652556800
0.015143370 0.205456330 0.762787950
0.902247970 0.310512470 0.593098130
0.864447630 0.444320760 0.954824860
0.138434130 0.323383390 0.736963310
0.098604130 0.434831540 0.818598690
0.421723550 0.461521110 0.121653150
0.364949060 0.291697980 0.421133110
0.689105480 0.483565790 0.208341590
0.644320200 0.313100810 0.341364200
0.326161280 0.318021980 0.010546190
0.434727730 0.437691930 0.520924680
0.562470980 0.347262270 0.142047590
0.693321160 0.429146270 0.400541670
0.319221870 0.555846740 0.550558590
0.275515880 0.231641160 0.866006970
0.599332150 0.516557730 0.653199310
0.538249610 0.209526600 0.751423970
0.397584350 0.327967810 0.624276130
0.368385770 0.427051200 0.919682520
0.670708360 0.326530210 0.728250870
0.630992550 0.436928110 0.814027610
0.654808040 0.699040290 0.624602730
0.658978420 0.709755420 0.561162660
0.451938040 0.579407310 0.672555160
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= 104
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 = 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 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 = 0.24E-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
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 36
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)
0.92978834 0.52815903 0.10830145
0.85194599 0.23292090 0.42836045
0.13569154 0.44803687 0.19577069
0.09487428 0.28276641 0.33326596
0.81820393 0.33349455 0.02639556
0.95758177 0.42167548 0.51856666
0.08191320 0.33345833 0.13705103
0.19884659 0.40696990 0.39032371
0.83234902 0.54525061 0.51992926
0.77161366 0.24408256 0.88279901
0.06128020 0.51109225 0.65255680
0.01514337 0.20545633 0.76278795
0.90224797 0.31051247 0.59309813
0.86444763 0.44432076 0.95482486
0.13843413 0.32338339 0.73696331
0.09860413 0.43483154 0.81859869
0.42172355 0.46152111 0.12165315
0.36494906 0.29169798 0.42113311
0.68910548 0.48356579 0.20834159
0.64432020 0.31310081 0.34136420
0.32616128 0.31802198 0.01054619
0.43472773 0.43769193 0.52092468
0.56247098 0.34726227 0.14204759
0.69332116 0.42914627 0.40054167
0.31922187 0.55584674 0.55055859
0.27551588 0.23164116 0.86600697
0.59933215 0.51655773 0.65319931
0.53824961 0.20952660 0.75142397
0.39758435 0.32796781 0.62427613
0.36838577 0.42705120 0.91968252
0.67070836 0.32653021 0.72825087
0.63099255 0.43692811 0.81402761
0.65480804 0.69904029 0.62460273
0.65897842 0.70975542 0.56116266
0.45193804 0.57940731 0.67255516
position of ions in cartesian coordinates (Angst):
7.12506103 10.38524382 1.17369097
6.52854732 4.57994695 4.64225357
1.03981784 8.80979378 2.12161787
0.72703110 5.56006420 3.61168986
6.26997854 6.55753669 0.28605555
7.33804486 8.29144713 5.61984172
0.62770904 6.55682449 1.48525765
1.52378130 8.00228984 4.23003953
6.37837378 10.72131727 5.63460857
5.91295264 4.79941979 9.56712240
0.46959630 10.04965802 7.07192771
0.11604516 4.03990836 8.26653134
6.91401642 6.10563775 6.42755864
6.62434863 8.73672354 10.34768526
1.06083458 6.35871994 7.98666300
0.75561331 8.55013605 8.87136684
3.23170974 9.07493574 1.31838682
2.79664114 5.73568655 4.56392901
5.28068420 9.50840249 2.25785198
4.93749012 6.15653254 3.69945259
2.49940650 6.25329799 0.11429180
3.33136207 8.60638019 5.64539620
4.31027137 6.82825274 1.53940667
5.31298938 8.43834602 4.34077422
2.44622911 10.92967003 5.96654659
2.11130574 4.55478329 9.38514270
4.59274220 10.15712630 7.07889075
4.12466059 4.11994249 8.14337693
3.04672863 6.44886384 6.76544273
2.82297699 8.39715045 9.96683859
5.13970523 6.42059617 7.89224402
4.83535901 8.59136112 8.82182886
5.01785949 13.74529913 6.76898218
5.04981753 13.95599180 6.08146565
3.46324639 11.39294388 7.28865513
--------------------------------------------------------------------------------------------------------
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 655267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 4143 (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 : 1664
total energy-change (2. order) : 0.6094914E+03 (-0.3899280E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12279.69824528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12837418
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00390368
eigenvalues EBANDS = -187.13360529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.49138917 eV
energy without entropy = 609.48748549 energy(sigma->0) = 609.49008794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.6965423E+03 (-0.6613052E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12279.69824528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12837418
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02971413
eigenvalues EBANDS = -883.64226151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.05088486 eV
energy without entropy = -87.02117073 energy(sigma->0) = -87.04098015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7523759E+02 (-0.7350232E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12279.69824528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12837418
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02456929
eigenvalues EBANDS = -958.88499474
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.28847325 eV
energy without entropy = -162.26390396 energy(sigma->0) = -162.28028349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3017731E+01 (-0.2996487E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12279.69824528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12837418
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02599061
eigenvalues EBANDS = -961.90130421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.30620404 eV
energy without entropy = -165.28021343 energy(sigma->0) = -165.29754050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1378463E+00 (-0.1377686E+00)
number of electron 135.9999981 magnetization 30.2937894
augmentation part -6.9884834 magnetization 27.0916566
Broyden mixing:
rms(total) = 0.25340E+01 rms(broyden)= 0.25338E+01
rms(prec ) = 0.26721E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12279.69824528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12837418
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02608123
eigenvalues EBANDS = -962.03905984
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.44405029 eV
energy without entropy = -165.41796906 energy(sigma->0) = -165.43535655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.2369379E+04 (-0.2141693E+04)
number of electron 136.0000037 magnetization 30.1966876
augmentation part -6.7421523 magnetization 25.8281209
Broyden mixing:
rms(total) = 0.11640E+02 rms(broyden)= 0.11542E+02
rms(prec ) = 0.12090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0150
0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12387.71285963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.93262656
PAW double counting = 6197.54398078 -5638.04727691
entropy T*S EENTRO = 0.00990829
eigenvalues EBANDS = -3239.76185897
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2534.82330327 eV
energy without entropy = -2534.83321156 energy(sigma->0) = -2534.82660603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2418470E+04 (-0.6472545E+03)
number of electron 135.9999984 magnetization 27.3866237
augmentation part -7.0177966 magnetization 20.5515462
Broyden mixing:
rms(total) = 0.24578E+01 rms(broyden)= 0.21348E+01
rms(prec ) = 0.21685E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2915
0.5560 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12384.55190685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.83321826
PAW double counting = 6351.04341556 -5791.38894235
entropy T*S EENTRO = 0.00943021
eigenvalues EBANDS = -832.70972378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.35351574 eV
energy without entropy = -116.36294595 energy(sigma->0) = -116.35665914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2193595E+02 (-0.9777065E+01)
number of electron 135.9999983 magnetization 22.7507869
augmentation part -7.0445320 magnetization 20.0091492
Broyden mixing:
rms(total) = 0.15218E+01 rms(broyden)= 0.15023E+01
rms(prec ) = 0.15366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5889
1.3103 0.0266 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12419.36550182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.05457399
PAW double counting = 9187.79658996 -8627.74808746
entropy T*S EENTRO = -0.01370732
eigenvalues EBANDS = -813.98161409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.28946498 eV
energy without entropy = -138.27575766 energy(sigma->0) = -138.28489587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.8763583E+03 (-0.7539734E+03)
number of electron 136.0000066 magnetization 22.7372240
augmentation part -6.8994442 magnetization 18.8254725
Broyden mixing:
rms(total) = 0.82939E+01 rms(broyden)= 0.81245E+01
rms(prec ) = 0.88909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4465
1.3130 0.4282 0.0266 0.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12468.16619411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.38575794
PAW double counting = 12401.93792325 -11832.69929462
entropy T*S EENTRO = -0.02232811
eigenvalues EBANDS = -1653.38956001
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1014.64778183 eV
energy without entropy = -1014.62545371 energy(sigma->0) = -1014.64033912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.8814217E+03 (-0.2472966E+04)
number of electron 135.9999985 magnetization 18.8698353
augmentation part -6.9422627 magnetization 16.7500454
Broyden mixing:
rms(total) = 0.17230E+01 rms(broyden)= 0.10851E+01
rms(prec ) = 0.11147E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
1.8939 0.5773 0.5773 0.0266 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12468.42302422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.87304389
PAW double counting = 12396.24203120 -11848.05740526
entropy T*S EENTRO = -0.01652499
eigenvalues EBANDS = -755.17553919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.22607663 eV
energy without entropy = -133.20955164 energy(sigma->0) = -133.22056830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.4833341E+01 (-0.9424575E+01)
number of electron 135.9999984 magnetization 17.6429704
augmentation part -6.9636412 magnetization 15.8205898
Broyden mixing:
rms(total) = 0.10182E+01 rms(broyden)= 0.98000E+00
rms(prec ) = 0.99158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
2.0353 0.6004 0.6004 0.2846 0.0266 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12495.88548073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.53349214
PAW double counting = 14269.31016529 -13711.09273511
entropy T*S EENTRO = -0.02550136
eigenvalues EBANDS = -738.90980327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.05941759 eV
energy without entropy = -138.03391623 energy(sigma->0) = -138.05091714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.9400795E+01 (-0.5385623E+01)
number of electron 135.9999982 magnetization 15.6052256
augmentation part -6.9775335 magnetization 13.9962477
Broyden mixing:
rms(total) = 0.81340E+00 rms(broyden)= 0.81081E+00
rms(prec ) = 0.83572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6175
2.0743 0.6978 0.6978 0.4561 0.3591 0.0266 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12502.11052403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.63732206
PAW double counting = 14268.01005241 -13710.05490426
entropy T*S EENTRO = -0.02102637
eigenvalues EBANDS = -740.72391779
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.46021237 eV
energy without entropy = -147.43918600 energy(sigma->0) = -147.45320358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.4241444E+00 (-0.6463094E+01)
number of electron 135.9999983 magnetization 11.9570176
augmentation part -6.9756390 magnetization 10.7634893
Broyden mixing:
rms(total) = 0.71861E+00 rms(broyden)= 0.71850E+00
rms(prec ) = 0.73383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6505
2.0690 0.8006 0.7463 0.7463 0.5476 0.0266 0.2571 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12513.88424092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.29604493
PAW double counting = 13998.11222709 -13440.92943165
entropy T*S EENTRO = -0.00710731
eigenvalues EBANDS = -726.10890002
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.03606801 eV
energy without entropy = -147.02896071 energy(sigma->0) = -147.03369891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6483808E+01 (-0.1081053E+01)
number of electron 135.9999983 magnetization 5.4018512
augmentation part -6.9467406 magnetization 4.7955212
Broyden mixing:
rms(total) = 0.55156E+00 rms(broyden)= 0.55153E+00
rms(prec ) = 0.56278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
2.2201 2.2201 0.6838 0.6523 0.6523 0.5028 0.0266 0.2644 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.98964203
-Hartree energ DENC = -12524.55112828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.60959136
PAW double counting = 13371.26561033 -12814.21236417
entropy T*S EENTRO = 0.00715091
eigenvalues EBANDS = -719.49698274
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.51987558 eV
energy without entropy = -153.52702649 energy(sigma->0) = -153.52225922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------