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 2025.05.17 22:59:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 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
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 = 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
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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.171 0.569 0.729- 8 1.49 3 1.66 7 1.87 6 1.87
2 0.378 0.598 0.682- 3 1.62 22 1.62 5 1.86 4 1.87
3 0.276 0.618 0.731- 2 1.62 1 1.66
4 0.394 0.652 0.505- 9 1.10 10 1.10 11 1.10 2 1.87
5 0.450 0.685 0.806- 12 1.07 13 1.13 2 1.86
6 0.164 0.382 0.743- 15 1.10 16 1.10 14 1.10 1 1.87
7 0.115 0.629 0.572- 18 1.10 17 1.10 19 1.10 1 1.87
8 0.128 0.633 0.848- 1 1.49
9 0.461 0.641 0.464- 4 1.10
10 0.377 0.759 0.508- 4 1.10
11 0.348 0.606 0.432- 4 1.10
12 0.501 0.753 0.781- 5 1.07
13 0.460 0.634 0.906- 5 1.13
14 0.094 0.349 0.747- 6 1.10
15 0.197 0.346 0.835- 6 1.10
16 0.196 0.332 0.658- 6 1.10
17 0.145 0.585 0.482- 7 1.10
18 0.119 0.739 0.563- 7 1.10
19 0.044 0.602 0.573- 7 1.10
20 0.363 0.879 0.881-
21 0.509 0.494 0.707-
22 0.448 0.473 0.682- 2 1.62
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.170557910 0.568590270 0.728611910
0.378450400 0.598083980 0.681614530
0.276443640 0.618202090 0.730784140
0.393899030 0.651771130 0.504501570
0.449643440 0.684671890 0.806423850
0.163985070 0.382154720 0.743394780
0.114811960 0.629100550 0.572372760
0.128178610 0.632558710 0.847541090
0.461480230 0.641301450 0.464421730
0.377249830 0.758511250 0.507553070
0.347781260 0.605846680 0.431751020
0.501450620 0.753485100 0.781418230
0.459892960 0.633716570 0.906052730
0.093960920 0.349119980 0.746813290
0.196837670 0.346406550 0.835010420
0.195816500 0.332378210 0.657533500
0.145034490 0.584936210 0.482245810
0.119236830 0.738558310 0.563485910
0.043650360 0.601898910 0.572772670
0.362770180 0.879196840 0.881084440
0.508597950 0.493597490 0.706895790
0.447614850 0.473479250 0.681947570
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
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
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 36
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 15
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -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= -0.514E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 68.18 460.11
Fermi-wavevector in a.u.,A,eV,Ry = 0.508685 0.961274 3.520644 0.258760
Thomas-Fermi vector in A = 1.520821
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 13
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.17055791 0.56859027 0.72861191
0.37845040 0.59808398 0.68161453
0.27644364 0.61820209 0.73078414
0.39389903 0.65177113 0.50450157
0.44964344 0.68467189 0.80642385
0.16398507 0.38215472 0.74339478
0.11481196 0.62910055 0.57237276
0.12817861 0.63255871 0.84754109
0.46148023 0.64130145 0.46442173
0.37724983 0.75851125 0.50755307
0.34778126 0.60584668 0.43175102
0.50145062 0.75348510 0.78141823
0.45989296 0.63371657 0.90605273
0.09396092 0.34911998 0.74681329
0.19683767 0.34640655 0.83501042
0.19581650 0.33237821 0.65753350
0.14503449 0.58493621 0.48224581
0.11923683 0.73855831 0.56348591
0.04365036 0.60189891 0.57277267
0.36277018 0.87919684 0.88108444
0.50859795 0.49359749 0.70689579
0.44761485 0.47347925 0.68194757
position of ions in cartesian coordinates (Angst):
2.55836865 5.68590270 7.28611910
5.67675600 5.98083980 6.81614530
4.14665460 6.18202090 7.30784140
5.90848545 6.51771130 5.04501570
6.74465160 6.84671890 8.06423850
2.45977605 3.82154720 7.43394780
1.72217940 6.29100550 5.72372760
1.92267915 6.32558710 8.47541090
6.92220345 6.41301450 4.64421730
5.65874745 7.58511250 5.07553070
5.21671890 6.05846680 4.31751020
7.52175930 7.53485100 7.81418230
6.89839440 6.33716570 9.06052730
1.40941380 3.49119980 7.46813290
2.95256505 3.46406550 8.35010420
2.93724750 3.32378210 6.57533500
2.17551735 5.84936210 4.82245810
1.78855245 7.38558310 5.63485910
0.65475540 6.01898910 5.72772670
5.44155270 8.79196840 8.81084440
7.62896925 4.93597490 7.06895790
6.71422275 4.73479250 6.81947570
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 119740. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1849. kBytes
fftplans : 19239. kBytes
grid : 47548. kBytes
one-center: 67. kBytes
wavefun : 21037. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1428
Maximum index for augmentation-charges 1454 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) : 0.2660756E+03 (-0.1163677E+04)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2377.12440598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83830827
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.01207571
eigenvalues EBANDS = -290.42087040
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 266.07558305 eV
energy without entropy = 266.08765876 energy(sigma->0) = 266.07960829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3022763E+03 (-0.2945348E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2377.12440598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83830827
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05518610
eigenvalues EBANDS = -592.65410099
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.20075793 eV
energy without entropy = -36.14557183 energy(sigma->0) = -36.18236256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7736171E+02 (-0.7702207E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2377.12440598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83830827
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.04899781
eigenvalues EBANDS = -670.02200379
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.56247244 eV
energy without entropy = -113.51347463 energy(sigma->0) = -113.54613984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5002621E+01 (-0.4988360E+01)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2377.12440598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83830827
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.04797686
eigenvalues EBANDS = -675.02564550
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.56509320 eV
energy without entropy = -118.51711634 energy(sigma->0) = -118.54910091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1519592E+00 (-0.1518749E+00)
number of electron 45.0000029 magnetization
augmentation part 1.3024658 magnetization
Broyden mixing:
rms(total) = 0.20693E+01 rms(broyden)= 0.20687E+01
rms(prec ) = 0.24497E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2377.12440598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83830827
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.04757083
eigenvalues EBANDS = -675.17801070
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.71705236 eV
energy without entropy = -118.66948154 energy(sigma->0) = -118.70119542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) : 0.1221873E+02 (-0.5662646E+01)
number of electron 45.0000020 magnetization
augmentation part 0.9377244 magnetization
Broyden mixing:
rms(total) = 0.10874E+01 rms(broyden)= 0.10868E+01
rms(prec ) = 0.12071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0129
1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2473.09286510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.59501463
PAW double counting = 1942.72739439 -1912.71846955
entropy T*S EENTRO = -0.05641836
eigenvalues EBANDS = -571.77050502
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.49832514 eV
energy without entropy = -106.44190678 energy(sigma->0) = -106.47951902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1376564E+01 (-0.8900180E+00)
number of electron 45.0000018 magnetization
augmentation part 0.9249620 magnetization
Broyden mixing:
rms(total) = 0.60280E+00 rms(broyden)= 0.60267E+00
rms(prec ) = 0.69214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
0.8716 1.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2498.75522761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51027893
PAW double counting = 2763.05967986 -2733.15116738
entropy T*S EENTRO = -0.05638673
eigenvalues EBANDS = -546.54646186
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.12176091 eV
energy without entropy = -105.06537418 energy(sigma->0) = -105.10296533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.4588782E+00 (-0.5392784E+00)
number of electron 45.0000021 magnetization
augmentation part 0.9106081 magnetization
Broyden mixing:
rms(total) = 0.37435E+00 rms(broyden)= 0.37423E+00
rms(prec ) = 0.45478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
1.7659 1.0911 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2523.01650430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.00691282
PAW double counting = 3341.13287206 -3311.29755430
entropy T*S EENTRO = -0.05533643
eigenvalues EBANDS = -523.25079642
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.66288269 eV
energy without entropy = -104.60754626 energy(sigma->0) = -104.64443722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.3183295E+00 (-0.1315777E+00)
number of electron 45.0000020 magnetization
augmentation part 0.9102447 magnetization
Broyden mixing:
rms(total) = 0.13571E+00 rms(broyden)= 0.13567E+00
rms(prec ) = 0.16890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
2.1883 1.2426 0.7437 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2533.73121305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87837292
PAW double counting = 3647.42979529 -3617.57768678
entropy T*S EENTRO = -0.05632554
eigenvalues EBANDS = -513.10501987
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.34455315 eV
energy without entropy = -104.28822761 energy(sigma->0) = -104.32577797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.6998109E-01 (-0.1605808E-01)
number of electron 45.0000020 magnetization
augmentation part 0.9140209 magnetization
Broyden mixing:
rms(total) = 0.42147E-01 rms(broyden)= 0.42102E-01
rms(prec ) = 0.71351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
2.2144 1.2108 1.0553 0.7338 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2544.31111178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51630752
PAW double counting = 3826.31044648 -3796.45516112
entropy T*S EENTRO = -0.05587299
eigenvalues EBANDS = -503.09670405
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.27457206 eV
energy without entropy = -104.21869907 energy(sigma->0) = -104.25594773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.7964796E-02 (-0.2107914E-02)
number of electron 45.0000019 magnetization
augmentation part 0.9088787 magnetization
Broyden mixing:
rms(total) = 0.33059E-01 rms(broyden)= 0.33054E-01
rms(prec ) = 0.55114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.2177 2.2177 1.1210 1.1210 0.6145 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2548.53959647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.66838355
PAW double counting = 3829.88942937 -3800.02622681
entropy T*S EENTRO = -0.05606538
eigenvalues EBANDS = -499.02005540
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.26660727 eV
energy without entropy = -104.21054189 energy(sigma->0) = -104.24791881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.2231700E-02 (-0.1380854E-02)
number of electron 45.0000020 magnetization
augmentation part 0.9119611 magnetization
Broyden mixing:
rms(total) = 0.16428E-01 rms(broyden)= 0.16422E-01
rms(prec ) = 0.30561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
2.6872 2.6272 1.0494 0.9513 0.9513 0.6029 0.6971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2553.88188788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79327862
PAW double counting = 3793.05398075 -3763.16041658
entropy T*S EENTRO = -0.05608388
eigenvalues EBANDS = -493.83077047
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.26437557 eV
energy without entropy = -104.20829169 energy(sigma->0) = -104.24568094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.7011102E-03 (-0.3605551E-03)
number of electron 45.0000020 magnetization
augmentation part 0.9104734 magnetization
Broyden mixing:
rms(total) = 0.12403E-01 rms(broyden)= 0.12402E-01
rms(prec ) = 0.21086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
3.0213 2.4626 1.2526 1.2526 0.6055 0.6790 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2557.11771649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89252232
PAW double counting = 3787.45619537 -3757.55978273
entropy T*S EENTRO = -0.05606902
eigenvalues EBANDS = -490.69775001
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.26507668 eV
energy without entropy = -104.20900766 energy(sigma->0) = -104.24638700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.6315120E-02 (-0.5340925E-03)
number of electron 45.0000019 magnetization
augmentation part 0.9083086 magnetization
Broyden mixing:
rms(total) = 0.95816E-02 rms(broyden)= 0.95735E-02
rms(prec ) = 0.14494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
3.3045 2.5236 1.9500 1.2261 0.9904 0.6070 0.6744 0.9140 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2559.31508081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93385155
PAW double counting = 3788.50188443 -3758.60760472
entropy T*S EENTRO = -0.05606606
eigenvalues EBANDS = -488.54590007
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.27139180 eV
energy without entropy = -104.21532574 energy(sigma->0) = -104.25270311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.3247023E-02 (-0.1107669E-03)
number of electron 45.0000019 magnetization
augmentation part 0.9088351 magnetization
Broyden mixing:
rms(total) = 0.55960E-02 rms(broyden)= 0.55952E-02
rms(prec ) = 0.86734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6040
4.6751 2.4686 2.4686 1.0905 1.0905 0.6063 0.6775 0.9961 0.9834 0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2560.23844253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93611641
PAW double counting = 3785.76430951 -3755.86870742
entropy T*S EENTRO = -0.05607573
eigenvalues EBANDS = -487.62936293
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.27463882 eV
energy without entropy = -104.21856309 energy(sigma->0) = -104.25594691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.2665268E-02 (-0.7441842E-04)
number of electron 45.0000019 magnetization
augmentation part 0.9092734 magnetization
Broyden mixing:
rms(total) = 0.23668E-02 rms(broyden)= 0.23645E-02
rms(prec ) = 0.45348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
5.3526 2.5307 2.3479 1.3405 1.1557 1.1557 0.6064 0.6768 0.9289 1.0113
1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2561.02377482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94354519
PAW double counting = 3783.91308244 -3754.01734390
entropy T*S EENTRO = -0.05607556
eigenvalues EBANDS = -486.85426131
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.27730409 eV
energy without entropy = -104.22122853 energy(sigma->0) = -104.25861224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2888907E-02 (-0.2509892E-04)
number of electron 45.0000019 magnetization
augmentation part 0.9092440 magnetization
Broyden mixing:
rms(total) = 0.15197E-02 rms(broyden)= 0.15191E-02
rms(prec ) = 0.29346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7586
6.0022 2.9076 2.5915 1.9558 0.9937 0.9937 0.6064 0.6767 1.1629 1.1629
1.0688 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1388.97405383
-Hartree energ DENC = -2561.11967270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93515328
PAW double counting = 3783.68918198 -3753.79344053
entropy T*S EENTRO = -0.05607872
eigenvalues EBANDS = -486.75286019
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.28019299 eV
energy without entropy = -104.22411428 energy(sigma->0) = -104.26150009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------