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 2023.11.18 08:47:56
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 60
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 0.77 0.32 0.73
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
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 C 08Apr2002
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 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 0.165 0.506 0.502- 30 1.67 3 1.87 6 1.88 4 1.88
2 0.323 0.608 0.527- 31 1.66 7 1.87 8 1.89
3 0.205 0.419 0.465- 11 1.10 10 1.10 12 1.10 1 1.87
4 0.106 0.503 0.446- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.129 0.537 0.658- 16 1.10 18 1.10 17 1.11 30 1.42
6 0.193 0.611 0.487- 20 0.97 19 1.09 1 1.88
7 0.336 0.563 0.632- 21 1.10 23 1.10 22 1.10 2 1.87
8 0.338 0.723 0.525- 24 1.10 25 1.10 26 1.10 2 1.89
9 0.363 0.572 0.375- 27 1.08 29 1.08 28 1.09 31 1.42
10 0.239 0.419 0.499- 3 1.10
11 0.188 0.358 0.475- 3 1.10
12 0.213 0.425 0.399- 3 1.10
13 0.082 0.552 0.468- 4 1.10
14 0.111 0.511 0.379- 4 1.10
15 0.088 0.442 0.457- 4 1.10
16 0.126 0.505 0.718- 5 1.10
17 0.146 0.599 0.668- 5 1.11
18 0.093 0.547 0.633- 5 1.10
19 0.189 0.631 0.422- 6 1.09
20 0.178 0.655 0.519- 6 0.97
21 0.328 0.495 0.634- 7 1.10
22 0.373 0.571 0.649- 7 1.10
23 0.314 0.593 0.681- 7 1.10
24 0.331 0.751 0.463- 8 1.10
25 0.316 0.757 0.571- 8 1.10
26 0.376 0.733 0.540- 8 1.10
27 0.396 0.544 0.354- 9 1.08
28 0.334 0.543 0.340- 9 1.09
29 0.364 0.638 0.360- 9 1.08
30 0.157 0.486 0.604- 5 1.42 1 1.67
31 0.359 0.556 0.462- 9 1.42 2 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0000000000
C/A-ratio = 1.7500000000
Lattice vectors:
A1 = ( 0.0000000000, 16.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.0000000000)
A3 = ( 28.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 7168.0000
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
position of ions in fractional coordinates (direct lattice)
0.165133050 0.505519030 0.501894490
0.323252480 0.608063050 0.527056260
0.204746240 0.418881060 0.465340900
0.105866590 0.502547110 0.446425320
0.129220880 0.536886820 0.657532180
0.193205690 0.611003680 0.486736000
0.335671990 0.562542830 0.632474800
0.338178290 0.722976290 0.524751930
0.363320500 0.571545280 0.375222640
0.238845480 0.419074010 0.499067670
0.187504530 0.358231170 0.475304640
0.212857900 0.424951380 0.398529520
0.081752710 0.552320450 0.467972050
0.110609570 0.510826530 0.378621950
0.087755280 0.442391030 0.456507710
0.126349000 0.505009280 0.718135510
0.146026660 0.598506680 0.667929770
0.092803820 0.547071320 0.633121850
0.189132720 0.631328660 0.422298980
0.178208130 0.654881530 0.519110900
0.327629260 0.495360130 0.634218760
0.373461620 0.571320580 0.648763050
0.313932660 0.593013590 0.680838850
0.331459110 0.751114210 0.463206770
0.316486610 0.757375020 0.570513390
0.375978050 0.733234870 0.540365080
0.396253320 0.544242180 0.353771560
0.334284650 0.543387840 0.340016280
0.364062910 0.637540260 0.360372550
0.156991830 0.486071540 0.603556130
0.359114180 0.556178220 0.462279620
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.035714286 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 1.000000000
Length of vectors
0.035714286 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 50
number of dos NEDOS = 301 number of ions NIONS = 31
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 140 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 280 NGYF= 160 NGZF= 160
support grid NGXF= 280 NGYF= 160 NGZF= 160
ions per type = 2 7 20 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 45.66 26.09 26.09*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -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= -0.179E-25a.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 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 231.23 1560.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.346560 0.654903 1.634112 0.120104
Thomas-Fermi vector in A = 1.255287
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 16
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 : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.16513305 0.50551903 0.50189449
0.32325248 0.60806305 0.52705626
0.20474624 0.41888106 0.46534090
0.10586659 0.50254711 0.44642532
0.12922088 0.53688682 0.65753218
0.19320569 0.61100368 0.48673600
0.33567199 0.56254283 0.63247480
0.33817829 0.72297629 0.52475193
0.36332050 0.57154528 0.37522264
0.23884548 0.41907401 0.49906767
0.18750453 0.35823117 0.47530464
0.21285790 0.42495138 0.39852952
0.08175271 0.55232045 0.46797205
0.11060957 0.51082653 0.37862195
0.08775528 0.44239103 0.45650771
0.12634900 0.50500928 0.71813551
0.14602666 0.59850668 0.66792977
0.09280382 0.54707132 0.63312185
0.18913272 0.63132866 0.42229898
0.17820813 0.65488153 0.51911090
0.32762926 0.49536013 0.63421876
0.37346162 0.57132058 0.64876305
0.31393266 0.59301359 0.68083885
0.33145911 0.75111421 0.46320677
0.31648661 0.75737502 0.57051339
0.37597805 0.73323487 0.54036508
0.39625332 0.54424218 0.35377156
0.33428465 0.54338784 0.34001628
0.36406291 0.63754026 0.36037255
0.15699183 0.48607154 0.60355613
0.35911418 0.55617822 0.46227962
position of ions in cartesian coordinates (Angst):
4.62372540 8.08830448 8.03031184
9.05106944 9.72900880 8.43290016
5.73289472 6.70209696 7.44545440
2.96426452 8.04075376 7.14280512
3.61818464 8.59018912 10.52051488
5.40975932 9.77605888 7.78777600
9.39881572 9.00068528 10.11959680
9.46899212 11.56762064 8.39603088
10.17297400 9.14472448 6.00356224
6.68767344 6.70518416 7.98508272
5.25012684 5.73169872 7.60487424
5.96002120 6.79922208 6.37647232
2.28907588 8.83712720 7.48755280
3.09706796 8.17322448 6.05795120
2.45714784 7.07825648 7.30412336
3.53777200 8.08014848 11.49016816
4.08874648 9.57610688 10.68687632
2.59850696 8.75314112 10.12994960
5.29571616 10.10125856 6.75678368
4.98982764 10.47810448 8.30577440
9.17361928 7.92576208 10.14750016
10.45692536 9.14112928 10.38020880
8.79011448 9.48821744 10.89342160
9.28085508 12.01782736 7.41130832
8.86162508 12.11800032 9.12821424
10.52738540 11.73175792 8.64584128
11.09509296 8.70787488 5.66034496
9.35997020 8.69420544 5.44026048
10.19376148 10.20064416 5.76596080
4.39577124 7.77714464 9.65689808
10.05519704 8.89885152 7.39647392
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 130171
maximum and minimum number of plane-waves per node : 130171 130171
maximum number of plane-waves: 130171
maximum index in each direction:
IXMAX= 45 IYMAX= 26 IZMAX= 26
IXMIN= -45 IYMIN= -26 IZMIN= -26
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 192 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 506620. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2504. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 91 NGY = 53 NGZ = 53
(NGX =280 NGY =160 NGZ =160)
gives a total of 255619 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 2033 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4597190E+03 (-0.1465877E+04)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6329.93810343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.70833160
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.04354157
eigenvalues EBANDS = -473.48109382
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 459.71903910 eV
energy without entropy = 459.67549753 energy(sigma->0) = 459.70452524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 166
total energy-change (2. order) :-0.3858876E+03 (-0.3661212E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6329.93810343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.70833160
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01775068
eigenvalues EBANDS = -859.34292469
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.83141733 eV
energy without entropy = 73.81366665 energy(sigma->0) = 73.82550044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2164805E+03 (-0.2138384E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6329.93810343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.70833160
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01179361
eigenvalues EBANDS = -1075.81744912
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.64906416 eV
energy without entropy = -142.66085778 energy(sigma->0) = -142.65299537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3908367E+02 (-0.3879931E+02)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6329.93810343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.70833160
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1114.90092191
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.73273475 eV
energy without entropy = -181.74433056 energy(sigma->0) = -181.73660002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1363767E+01 (-0.1361773E+01)
number of electron 68.0000058 magnetization
augmentation part 2.5141673 magnetization
Broyden mixing:
rms(total) = 0.24885E+01 rms(broyden)= 0.24870E+01
rms(prec ) = 0.26306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6329.93810343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.70833160
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1116.26468919
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.09650203 eV
energy without entropy = -183.10809784 energy(sigma->0) = -183.10036730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) : 0.1951172E+02 (-0.7139538E+01)
number of electron 68.0000057 magnetization
augmentation part 2.0174704 magnetization
Broyden mixing:
rms(total) = 0.13194E+01 rms(broyden)= 0.13184E+01
rms(prec ) = 0.13765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6482.15324950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.49166460
PAW double counting = 2962.08419010 -2936.15389602
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -951.82562116
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.58477896 eV
energy without entropy = -163.59637477 energy(sigma->0) = -163.58864423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.1779776E+01 (-0.2870032E+01)
number of electron 68.0000064 magnetization
augmentation part 2.0075457 magnetization
Broyden mixing:
rms(total) = 0.80365E+00 rms(broyden)= 0.80292E+00
rms(prec ) = 0.85333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
1.4661 0.6848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6538.41850021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.77549084
PAW double counting = 4058.89481056 -4033.25988938
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -896.76904812
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.80500329 eV
energy without entropy = -161.81659910 energy(sigma->0) = -161.80886856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1502837E+01 (-0.7238896E+00)
number of electron 68.0000061 magnetization
augmentation part 1.9641356 magnetization
Broyden mixing:
rms(total) = 0.41400E+00 rms(broyden)= 0.41357E+00
rms(prec ) = 0.43149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.0955 1.2978 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6576.50358309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.16798077
PAW double counting = 4827.19908987 -4801.61510652
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -859.52268058
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.30216654 eV
energy without entropy = -160.31376235 energy(sigma->0) = -160.30603181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.3973445E+00 (-0.9020296E-01)
number of electron 68.0000060 magnetization
augmentation part 1.9787078 magnetization
Broyden mixing:
rms(total) = 0.90017E-01 rms(broyden)= 0.89969E-01
rms(prec ) = 0.10604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
2.1910 1.3310 0.9897 0.5761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6607.90722099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.00253928
PAW double counting = 5460.56741322 -5434.95398379
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -829.58570273
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.90482200 eV
energy without entropy = -159.91641781 energy(sigma->0) = -159.90868727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.5168333E-01 (-0.8001598E-02)
number of electron 68.0000060 magnetization
augmentation part 1.9730060 magnetization
Broyden mixing:
rms(total) = 0.49110E-01 rms(broyden)= 0.49069E-01
rms(prec ) = 0.65281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
2.1608 0.5749 1.5781 1.0667 1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6618.45598166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.37761042
PAW double counting = 5502.12356096 -5476.50406270
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -819.36639869
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.85313866 eV
energy without entropy = -159.86473447 energy(sigma->0) = -159.85700393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.2722311E-01 (-0.3346337E-02)
number of electron 68.0000060 magnetization
augmentation part 1.9692495 magnetization
Broyden mixing:
rms(total) = 0.35637E-01 rms(broyden)= 0.35615E-01
rms(prec ) = 0.48407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
2.2760 2.2760 0.5784 1.0652 1.0627 1.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6627.03092866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.58066644
PAW double counting = 5498.77657235 -5473.13177090
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -810.99258780
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.82591555 eV
energy without entropy = -159.83751137 energy(sigma->0) = -159.82978082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.1522772E-01 (-0.2159058E-02)
number of electron 68.0000060 magnetization
augmentation part 1.9711780 magnetization
Broyden mixing:
rms(total) = 0.19057E-01 rms(broyden)= 0.19040E-01
rms(prec ) = 0.30202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
2.5520 2.5520 0.5795 1.2464 1.1179 1.1179 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6636.06770028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.73033482
PAW double counting = 5462.22801655 -5436.56494491
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -802.10852702
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.81068784 eV
energy without entropy = -159.82228365 energy(sigma->0) = -159.81455311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.4920417E-02 (-0.1852511E-02)
number of electron 68.0000060 magnetization
augmentation part 1.9684030 magnetization
Broyden mixing:
rms(total) = 0.15461E-01 rms(broyden)= 0.15428E-01
rms(prec ) = 0.22025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.9916 2.5322 1.4032 1.4032 0.5803 0.9081 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6643.77643216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.88436208
PAW double counting = 5455.81395328 -5430.14618390
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -794.55359973
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.80576742 eV
energy without entropy = -159.81736323 energy(sigma->0) = -159.80963269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.4034619E-02 (-0.1080038E-02)
number of electron 68.0000060 magnetization
augmentation part 1.9699753 magnetization
Broyden mixing:
rms(total) = 0.13197E-01 rms(broyden)= 0.13181E-01
rms(prec ) = 0.17427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
3.9963 2.3831 1.9761 1.2796 1.0744 1.0744 0.5812 0.9772 0.7378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6648.98891782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.93573549
PAW double counting = 5447.17212028 -5421.50212096
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -789.39875204
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.80980204 eV
energy without entropy = -159.82139785 energy(sigma->0) = -159.81366731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4065460E-02 (-0.4701331E-03)
number of electron 68.0000060 magnetization
augmentation part 1.9690137 magnetization
Broyden mixing:
rms(total) = 0.52498E-02 rms(broyden)= 0.52303E-02
rms(prec ) = 0.79311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
4.7534 2.5254 2.1357 1.3402 1.3402 0.5811 1.0711 1.0711 0.9388 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4709.41437259
-Hartree energ DENC = -6653.13659938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.98143293
PAW double counting = 5445.68840028 -5420.01573365
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -785.30350070
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.81386750 eV
energy without entropy = -159.82546331 energy(sigma->0) = -159.81773277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------