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 2024.09.02 11:00:45
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
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 = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 0.527 0.789 0.417- 3 1.45 24 2.35
2 0.804 0.292 0.067-
3 0.681 0.760 0.474- 24 1.32 1 1.45 8 2.66
4 0.679 0.468 0.935-
5 0.590 0.121 0.537- 10 1.37 17 2.28
6 0.160 0.236 0.679- 31 2.42
7 0.256 0.780 0.933- 27 1.67
8 0.913 0.674 0.381- 24 2.34 20 2.40 18 2.58 3 2.66
9 0.467 0.819 0.179- 33 1.44 26 2.23 12 2.64
10 0.621 0.173 0.455- 5 1.37 25 2.47
11 0.328 0.658 0.091- 16 2.05
12 0.460 0.946 0.258- 9 2.64
13 0.869 0.576 0.762-
14 0.980 0.866 0.997- 27 2.02
15 0.773 0.241 0.704- 31 0.60 32 1.59 17 2.30
16 0.274 0.619 0.920- 11 2.05
17 0.545 0.166 0.729- 5 2.28 15 2.30 31 2.64
18 0.158 0.716 0.525- 8 2.58
19 0.092 0.193 0.987- 21 0.46
20 0.858 0.562 0.461- 8 2.40
21 0.140 0.192 0.012- 19 0.46
22 0.350 0.417 0.706-
23 0.212 0.982 0.590-
24 0.832 0.785 0.435- 3 1.32 8 2.34 1 2.35
25 0.599 0.171 0.227- 10 2.47
26 0.179 0.818 0.210- 9 2.23
27 0.109 0.825 0.853- 7 1.67 14 2.02
28 0.091 0.259 0.267-
29 0.339 0.518 0.190-
30 0.295 0.336 0.412-
31 0.845 0.229 0.698- 15 0.60 32 1.83 6 2.42 17 2.64
32 0.755 0.293 0.592- 15 1.59 31 1.83
33 0.517 0.749 0.195- 9 1.44
34 0.977 0.985 0.988-
35 0.223 0.871 0.684-
-----------------------------------------------------------------------------
| |
| 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)
0.526896520 0.789192710 0.417420610
0.803821300 0.292150570 0.067419840
0.681093000 0.760309550 0.473883900
0.679045520 0.468127800 0.935466950
0.590227340 0.121471680 0.537204530
0.159741640 0.236443890 0.678556040
0.256105690 0.780033340 0.932940600
0.912781430 0.673735910 0.380865890
0.466589130 0.819113650 0.178926390
0.621074200 0.173071600 0.454688980
0.328328920 0.658027310 0.091246090
0.460339380 0.945862220 0.257830330
0.868950300 0.575691340 0.761616720
0.980471390 0.865533310 0.997310760
0.772800290 0.240540960 0.703613070
0.273647750 0.618996940 0.919874300
0.544695370 0.165609900 0.728836840
0.158451390 0.716082600 0.524529190
0.091508930 0.192820660 0.986731910
0.857954890 0.561832740 0.461216790
0.139897070 0.192295230 0.011627160
0.349550250 0.416543940 0.706146720
0.212128990 0.982007120 0.589608510
0.831715870 0.784706740 0.435406550
0.598608400 0.170548690 0.227199090
0.178775060 0.817858610 0.210336030
0.108967370 0.824827620 0.852741730
0.090606850 0.258676310 0.266969940
0.339404480 0.517977400 0.190005860
0.295097750 0.336190110 0.412140250
0.845223450 0.229352100 0.698394410
0.754888670 0.292780510 0.592354570
0.517409010 0.749100200 0.194647050
0.976918440 0.985179720 0.987748760
0.223112490 0.871186970 0.683854810
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= 88
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 1 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 = 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 = 0.28E-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 20
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)
0.52689652 0.78919271 0.41742061
0.80382130 0.29215057 0.06741984
0.68109300 0.76030955 0.47388390
0.67904552 0.46812780 0.93546695
0.59022734 0.12147168 0.53720453
0.15974164 0.23644389 0.67855604
0.25610569 0.78003334 0.93294060
0.91278143 0.67373591 0.38086589
0.46658913 0.81911365 0.17892639
0.62107420 0.17307160 0.45468898
0.32832892 0.65802731 0.09124609
0.46033938 0.94586222 0.25783033
0.86895030 0.57569134 0.76161672
0.98047139 0.86553331 0.99731076
0.77280029 0.24054096 0.70361307
0.27364775 0.61899694 0.91987430
0.54469537 0.16560990 0.72883684
0.15845139 0.71608260 0.52452919
0.09150893 0.19282066 0.98673191
0.85795489 0.56183274 0.46121679
0.13989707 0.19229523 0.01162716
0.34955025 0.41654394 0.70614672
0.21212899 0.98200712 0.58960851
0.83171587 0.78470674 0.43540655
0.59860840 0.17054869 0.22719909
0.17877506 0.81785861 0.21033603
0.10896737 0.82482762 0.85274173
0.09060685 0.25867631 0.26696994
0.33940448 0.51797740 0.19000586
0.29509775 0.33619011 0.41214025
0.84522345 0.22935210 0.69839441
0.75488867 0.29278051 0.59235457
0.51740901 0.74910020 0.19464705
0.97691844 0.98517972 0.98774876
0.22311249 0.87118697 0.68385481
position of ions in cartesian coordinates (Angst):
4.03766072 15.51797518 4.52369568
6.15976300 5.74458587 0.73064634
5.21928377 14.95004271 5.13560303
5.20359372 9.20484374 10.13789856
4.52297113 2.38850979 5.82182516
1.22411616 4.64921985 7.35368823
1.96256351 15.33787357 10.11051985
6.99473538 13.24773657 4.12754268
3.57551916 16.10631361 1.93907181
4.75935370 3.40312418 4.92758270
2.51601735 12.93885680 0.98885760
3.52762670 18.59858342 2.79417432
6.65885304 11.31987639 8.25383841
7.51345031 17.01906803 10.80811601
5.92204590 4.72978095 7.62523778
2.09699007 12.17139873 9.96891696
4.17405509 3.25640402 7.89859433
1.21422885 14.08040377 5.68445921
0.70124208 3.79145192 10.69347026
6.57459412 11.04737335 4.99832627
1.07204524 3.78112034 0.12600656
2.67863852 8.19054515 7.65269560
1.62556566 19.30930420 6.38974072
6.37352188 15.42976710 4.71861399
4.58719603 3.35351595 2.46221561
1.36997116 16.08163563 2.27946624
0.83502785 16.21866797 9.24138384
0.69432935 5.08637815 2.89322265
2.60089047 10.18504141 2.05914291
2.26136357 6.61053975 4.46647105
6.47703182 4.50977328 7.56868180
5.78478737 5.75697245 6.41950049
3.96495698 14.72963214 2.10944069
7.48622370 19.37168735 10.70449013
1.70973332 17.13023651 7.41111238
--------------------------------------------------------------------------------------------------------
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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1054 (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 : 1408
total energy-change (2. order) : 0.1124297E+04 (-0.3812308E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -1893.19192698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.14635834
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00280720
eigenvalues EBANDS = -186.30828752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1124.29685719 eV
energy without entropy = 1124.29966439 energy(sigma->0) = 1124.29779293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6135610E+03 (-0.5889786E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -1893.19192698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.14635834
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01989396
eigenvalues EBANDS = -799.89198155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 510.73586431 eV
energy without entropy = 510.71597035 energy(sigma->0) = 510.72923299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1312258E+03 (-0.1240283E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -1893.19192698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.14635834
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02801716
eigenvalues EBANDS = -931.06982358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.51011117 eV
energy without entropy = 379.53812833 energy(sigma->0) = 379.51945022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1506611E+02 (-0.1467714E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -1893.19192698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.14635834
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03191639
eigenvalues EBANDS = -946.13203375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.44400177 eV
energy without entropy = 364.47591815 energy(sigma->0) = 364.45464056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.6451957E+00 (-0.6321475E+00)
number of electron 136.0000065 magnetization 0.0977167
augmentation part -8.3125895 magnetization 0.0529722
Broyden mixing:
rms(total) = 0.11041E+03 rms(broyden)= 0.11041E+03
rms(prec ) = 0.11046E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -1893.19192698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.14635834
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03800658
eigenvalues EBANDS = -946.77113927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.79880606 eV
energy without entropy = 363.83681264 energy(sigma->0) = 363.81147492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3657171E+02 (-0.5774916E+02)
number of electron 136.0000043 magnetization 0.0816320
augmentation part -7.2556617 magnetization 0.0852621
Broyden mixing:
rms(total) = 0.14407E+02 rms(broyden)= 0.14407E+02
rms(prec ) = 0.15039E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
1.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -2138.35299229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.70003372
PAW double counting = 879776.82193531 -879220.98452809
entropy T*S EENTRO = 0.01307280
eigenvalues EBANDS = -669.20457709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.37051154 eV
energy without entropy = 400.35743874 energy(sigma->0) = 400.36615394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1117782E+03 (-0.1283734E+03)
number of electron 136.0000024 magnetization 0.0808194
augmentation part -7.5958669 magnetization -0.1320129
Broyden mixing:
rms(total) = 0.46978E+02 rms(broyden)= 0.46977E+02
rms(prec ) = 0.47660E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
1.0363 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -2033.31665818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.63891037
PAW double counting = 1060612.68221116 -1060056.67081895
entropy T*S EENTRO = -0.00605016
eigenvalues EBANDS = -885.23509397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.59231415 eV
energy without entropy = 288.59836431 energy(sigma->0) = 288.59433087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7734534E+02 (-0.3750326E+02)
number of electron 136.0000011 magnetization 0.0823632
augmentation part -8.2083327 magnetization 0.0044260
Broyden mixing:
rms(total) = 0.67626E+02 rms(broyden)= 0.67626E+02
rms(prec ) = 0.68325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
1.0502 0.2845 0.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -2037.50568928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.58063569
PAW double counting = 1003596.95805518 -1003040.94961849
entropy T*S EENTRO = -0.07384568
eigenvalues EBANDS = -958.37892781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.24697285 eV
energy without entropy = 211.32081854 energy(sigma->0) = 211.27158808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4457443E+01 (-0.3564660E+01)
number of electron 136.0000005 magnetization 0.0657985
augmentation part -8.3965141 magnetization -0.0379200
Broyden mixing:
rms(total) = 0.81860E+02 rms(broyden)= 0.81860E+02
rms(prec ) = 0.82476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3668
1.0667 0.2922 0.0542 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -2038.72412120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.54633509
PAW double counting = 981559.27662181 -981003.21600376
entropy T*S EENTRO = -0.00312218
eigenvalues EBANDS = -961.77514465
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 206.78952955 eV
energy without entropy = 206.79265173 energy(sigma->0) = 206.79057027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1330112E+03 (-0.7989452E+01)
number of electron 136.0000033 magnetization 0.0981188
augmentation part -8.0359223 magnetization 0.0906668
Broyden mixing:
rms(total) = 0.69566E+02 rms(broyden)= 0.69566E+02
rms(prec ) = 0.69873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4195
1.0404 0.3810 0.3810 0.2259 0.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -2026.73673556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.34634024
PAW double counting = 1091028.73515967 -1090473.10523834
entropy T*S EENTRO = -0.08683096
eigenvalues EBANDS = -840.43689896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.80075022 eV
energy without entropy = 339.88758118 energy(sigma->0) = 339.82969387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3792936E+01 (-0.5749194E+01)
number of electron 136.0000048 magnetization 0.1644160
augmentation part -7.9650966 magnetization 0.1971271
Broyden mixing:
rms(total) = 0.70554E+02 rms(broyden)= 0.70554E+02
rms(prec ) = 0.70797E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5055
1.0374 0.6289 0.6289 0.3353 0.3353 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -1981.33307891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.27495860
PAW double counting = 928704.61911510 -928148.15574045
entropy T*S EENTRO = -0.03213901
eigenvalues EBANDS = -888.59301855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.00781421 eV
energy without entropy = 336.03995322 energy(sigma->0) = 336.01852721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5434033E+01 (-0.5054403E+01)
number of electron 136.0000054 magnetization -0.0303806
augmentation part -7.9867860 magnetization -0.1383186
Broyden mixing:
rms(total) = 0.85035E+02 rms(broyden)= 0.85035E+02
rms(prec ) = 0.85243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
1.1209 0.6287 0.8438 0.8438 0.4285 0.4285 0.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -1966.96033255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.93251812
PAW double counting = 722159.88232863 -721602.53506953
entropy T*S EENTRO = 0.00117485
eigenvalues EBANDS = -897.79137115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 341.44184675 eV
energy without entropy = 341.44067190 energy(sigma->0) = 341.44145513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5338894E+02 (-0.7666203E+01)
number of electron 136.0000056 magnetization -0.1812982
augmentation part -7.6436601 magnetization -0.0027940
Broyden mixing:
rms(total) = 0.33919E+02 rms(broyden)= 0.33919E+02
rms(prec ) = 0.34181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
1.5426 0.6486 0.8753 0.8753 0.4741 0.4741 0.4076 0.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -2023.99817580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.24157283
PAW double counting = 1353058.25451648 -1352503.21242525
entropy T*S EENTRO = -0.03917721
eigenvalues EBANDS = -787.71001564
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 394.83078436 eV
energy without entropy = 394.86996157 energy(sigma->0) = 394.84384343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.3808285E+02 (-0.2118400E+02)
number of electron 136.0000052 magnetization -0.2736446
augmentation part -7.4568823 magnetization -0.0356845
Broyden mixing:
rms(total) = 0.18110E+02 rms(broyden)= 0.18110E+02
rms(prec ) = 0.18184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
1.5482 0.6549 0.8839 0.8839 0.4703 0.4703 0.4149 0.0675 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -841.31015308
-Hartree energ DENC = -2122.55760105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.80252197
PAW double counting = 2261519.26256234 -2260967.09090966
entropy T*S EENTRO = 0.00533047
eigenvalues EBANDS = -653.68086277
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.91363198 eV
energy without entropy = 432.90830151 energy(sigma->0) = 432.91185516
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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!!! <---- |
| |
-----------------------------------------------------------------------------