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 2023.05.13 23:50:38
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
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 = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.358 0.496 0.026- 4 1.10 7 1.75 18 1.77 10 1.90 17 2.04 13 2.05 20 2.08 9 2.32
9 2.54
2 0.254 0.165 0.643- 22 0.26 12 1.95 6 2.74
3 0.662 0.900 0.808- 19 1.13 16 1.36 8 1.44 6 1.53 14 2.56
4 0.306 0.321 0.063- 1 1.10 9 1.86 18 2.03 10 2.31 13 2.50
5 0.688 0.351 0.445-
6 0.642 0.883 0.725- 12 1.27 3 1.53 8 1.99 19 2.21 16 2.56 2 2.74
7 0.522 0.672 0.954- 20 0.64 1 1.75
8 0.653 0.201 0.796- 19 0.93 3 1.44 6 1.99
9 0.312 0.019 0.999- 17 1.62 4 1.86 1 2.32 1 2.54
10 0.001 0.678 0.030- 13 0.22 17 1.28 1 1.90 4 2.31
11 0.663 0.426 0.211-
12 0.528 0.868 0.663- 6 1.27 2 1.95
13 0.977 0.699 0.021- 10 0.22 17 1.17 1 2.05 4 2.50
14 0.156 0.117 0.815- 3 2.56
15 0.180 0.321 0.303-
16 0.554 0.705 0.855- 3 1.36 6 2.56
17 0.107 0.768 0.970- 21 1.02 13 1.17 10 1.28 9 1.62 1 2.04
18 0.699 0.493 0.065- 1 1.77 4 2.03
19 0.772 0.099 0.827- 8 0.93 3 1.13 6 2.21
20 0.648 0.629 0.949- 7 0.64 1 2.08
21 0.970 0.673 0.935- 17 1.02
22 0.251 0.116 0.649- 2 0.26
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.358379930 0.495631110 0.025964250
0.254046700 0.164609060 0.642572900
0.661932950 0.900453080 0.808383290
0.306077740 0.320950190 0.063317880
0.687890290 0.350868000 0.445120600
0.642231050 0.882861310 0.725454920
0.521658160 0.671798330 0.953806450
0.652825760 0.200958480 0.796253500
0.311589440 0.019469760 0.998604470
0.001374800 0.677878870 0.029813840
0.663047550 0.426346440 0.210784050
0.528226900 0.868274210 0.662941520
0.977100190 0.699021000 0.021163100
0.155871870 0.117251160 0.815233950
0.179775500 0.320795160 0.303371170
0.554412370 0.705287600 0.855343390
0.106942520 0.768202040 0.969750030
0.699440150 0.493148850 0.064813760
0.771938880 0.098742680 0.826716960
0.648499220 0.629251320 0.948669290
0.970140350 0.672889060 0.934570100
0.251032480 0.116450470 0.649028690
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: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.35837993 0.49563111 0.02596425
0.25404670 0.16460906 0.64257290
0.66193295 0.90045308 0.80838329
0.30607774 0.32095019 0.06331788
0.68789029 0.35086800 0.44512060
0.64223105 0.88286131 0.72545492
0.52165816 0.67179833 0.95380645
0.65282576 0.20095848 0.79625350
0.31158944 0.01946976 0.99860447
0.00137480 0.67787887 0.02981384
0.66304755 0.42634644 0.21078405
0.52822690 0.86827421 0.66294152
0.97710019 0.69902100 0.02116310
0.15587187 0.11725116 0.81523395
0.17977550 0.32079516 0.30337117
0.55441237 0.70528760 0.85534339
0.10694252 0.76820204 0.96975003
0.69944015 0.49314885 0.06481376
0.77193888 0.09874268 0.82671696
0.64849922 0.62925132 0.94866929
0.97014035 0.67288906 0.93457010
0.25103248 0.11645047 0.64902869
position of ions in cartesian coordinates (Angst):
1.69774249 2.34793839 0.47703493
1.20348781 0.77979756 11.80583767
3.13575511 4.26568936 14.85223218
1.44997290 1.52042771 1.16332421
3.25872203 1.66215645 8.17809395
3.04242189 4.18235240 13.32860914
2.47123555 3.18249007 17.52405699
3.09261189 0.95199458 14.62937445
1.47608331 0.09223351 18.34712026
0.00651280 3.21129523 0.54776253
3.14103527 2.01971820 3.87268476
2.50235345 4.11324937 12.18006544
4.62878742 3.31145121 0.38882456
0.73840713 0.55545040 14.97809771
0.85164508 1.51969329 5.57376570
2.62640109 3.34113779 15.71501882
0.50661559 3.63918048 17.81698456
3.31343684 2.33617925 1.19080766
3.65688290 0.46777074 15.18907229
3.07211590 2.98093340 17.42967318
4.59581678 3.18765716 17.17063215
1.18920864 0.55165732 11.92444835
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3215. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 936 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.4486013E+04 (-0.8050247E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27495.13860206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.94163677
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00927501
eigenvalues EBANDS = -711.40091080
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4486.01337871 eV
energy without entropy = 4486.02265372 energy(sigma->0) = 4486.01647038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2061713E+04 (-0.1979033E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27495.13860206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.94163677
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00689405
eigenvalues EBANDS = -2773.11639770
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2424.30027278 eV
energy without entropy = 2424.30716682 energy(sigma->0) = 2424.30257079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) :-0.4624699E+03 (-0.4468437E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27495.13860206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.94163677
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03566433
eigenvalues EBANDS = -3235.55752285
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1961.83037734 eV
energy without entropy = 1961.86604167 energy(sigma->0) = 1961.84226545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3698228E+02 (-0.3599076E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27495.13860206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.94163677
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02815122
eigenvalues EBANDS = -3272.60362195
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1924.84809379 eV
energy without entropy = 1924.81994257 energy(sigma->0) = 1924.83871005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.2132316E+01 (-0.2118347E+01)
number of electron 170.0000109 magnetization
augmentation part 56.8669778 magnetization
Broyden mixing:
rms(total) = 0.49993E+02 rms(broyden)= 0.49989E+02
rms(prec ) = 0.50065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27495.13860206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.94163677
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02834287
eigenvalues EBANDS = -3274.73612911
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1922.71577828 eV
energy without entropy = 1922.68743541 energy(sigma->0) = 1922.70633065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.4993608E+02 (-0.2559145E+02)
number of electron 170.0000180 magnetization
augmentation part 53.0141571 magnetization
Broyden mixing:
rms(total) = 0.12741E+02 rms(broyden)= 0.12736E+02
rms(prec ) = 0.13415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
0.9803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27749.56368906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 803.88684806
PAW double counting = 169650.39736083 -169958.35981487
entropy T*S EENTRO = -0.01847620
eigenvalues EBANDS = -2932.89629832
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1972.65186005 eV
energy without entropy = 1972.67033625 energy(sigma->0) = 1972.65801878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.8317963E+02 (-0.8456664E+02)
number of electron 170.0000075 magnetization
augmentation part 53.1835472 magnetization
Broyden mixing:
rms(total) = 0.96204E+01 rms(broyden)= 0.96162E+01
rms(prec ) = 0.11493E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -28042.76015676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.75485033
PAW double counting = 210141.36684999 -210502.91504979
entropy T*S EENTRO = 0.02502030
eigenvalues EBANDS = -2662.20520969
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1889.47223399 eV
energy without entropy = 1889.44721369 energy(sigma->0) = 1889.46389389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1077277E+03 (-0.7749295E+02)
number of electron 170.0000083 magnetization
augmentation part 55.3025902 magnetization
Broyden mixing:
rms(total) = 0.59759E+01 rms(broyden)= 0.59740E+01
rms(prec ) = 0.63787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
1.7930 0.7158 0.7158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27416.25579655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.48767654
PAW double counting = 214123.73434585 -214488.39290491
entropy T*S EENTRO = 0.00389131
eigenvalues EBANDS = -3175.58316772
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1997.19997413 eV
energy without entropy = 1997.19608283 energy(sigma->0) = 1997.19867703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3932725E+02 (-0.3302577E+02)
number of electron 170.0000180 magnetization
augmentation part 52.8421820 magnetization
Broyden mixing:
rms(total) = 0.85370E+01 rms(broyden)= 0.85341E+01
rms(prec ) = 0.99549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.5544 0.8176 0.5033 0.5033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27534.46812888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 801.63754475
PAW double counting = 258577.32499581 -258960.55237442
entropy T*S EENTRO = 0.01725292
eigenvalues EBANDS = -3085.29249169
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1957.87272809 eV
energy without entropy = 1957.85547518 energy(sigma->0) = 1957.86697712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.4345152E+02 (-0.1429894E+02)
number of electron 170.0000093 magnetization
augmentation part 54.3521238 magnetization
Broyden mixing:
rms(total) = 0.23312E+01 rms(broyden)= 0.23245E+01
rms(prec ) = 0.31395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9535
2.5017 0.6284 0.6284 0.5044 0.5044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27656.84007943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.96868384
PAW double counting = 314852.87544351 -315260.65396696
entropy T*S EENTRO = -0.04290501
eigenvalues EBANDS = -2889.18885688
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2001.32424869 eV
energy without entropy = 2001.36715369 energy(sigma->0) = 2001.33855035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.8788726E+01 (-0.2866094E+01)
number of electron 170.0000089 magnetization
augmentation part 54.6525010 magnetization
Broyden mixing:
rms(total) = 0.23469E+01 rms(broyden)= 0.23461E+01
rms(prec ) = 0.28422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
2.5331 0.8073 0.6065 0.6065 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27612.03775244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 797.36359068
PAW double counting = 319345.04494034 -319753.09742131
entropy T*S EENTRO = -0.04779804
eigenvalues EBANDS = -2926.31851463
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2010.11297422 eV
energy without entropy = 2010.16077226 energy(sigma->0) = 2010.12890690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.2861626E+01 (-0.7044043E+00)
number of electron 170.0000097 magnetization
augmentation part 54.1321544 magnetization
Broyden mixing:
rms(total) = 0.15703E+01 rms(broyden)= 0.15696E+01
rms(prec ) = 0.21556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
2.5000 0.7440 0.6911 0.6911 0.4623 0.4623 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27640.55009901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.24524882
PAW double counting = 319135.45506695 -319542.99133892
entropy T*S EENTRO = 0.02081537
eigenvalues EBANDS = -2896.41102250
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2012.97460033 eV
energy without entropy = 2012.95378496 energy(sigma->0) = 2012.96766188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2137024E+01 (-0.3376904E+00)
number of electron 170.0000117 magnetization
augmentation part 53.3958518 magnetization
Broyden mixing:
rms(total) = 0.23673E+01 rms(broyden)= 0.23637E+01
rms(prec ) = 0.28850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.4971 0.7562 0.6851 0.6851 0.4654 0.4654 0.1950 0.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27625.92765425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.04702651
PAW double counting = 318323.48150930 -318730.12702565
entropy T*S EENTRO = 0.01388542
eigenvalues EBANDS = -2910.58204637
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2015.11162457 eV
energy without entropy = 2015.09773914 energy(sigma->0) = 2015.10699609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.9394789E+00 (-0.2532845E+00)
number of electron 170.0000098 magnetization
augmentation part 53.5558282 magnetization
Broyden mixing:
rms(total) = 0.15391E+01 rms(broyden)= 0.15369E+01
rms(prec ) = 0.17014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
2.4740 0.9059 0.6862 0.6862 0.4423 0.4423 0.4407 0.1941 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27623.19749469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.96891182
PAW double counting = 317902.27791780 -318308.92965253
entropy T*S EENTRO = -0.01717322
eigenvalues EBANDS = -2912.25733531
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2016.05110349 eV
energy without entropy = 2016.06827671 energy(sigma->0) = 2016.05682789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.1070779E+01 (-0.9136775E+00)
number of electron 170.0000097 magnetization
augmentation part 54.1708879 magnetization
Broyden mixing:
rms(total) = 0.14112E+01 rms(broyden)= 0.14076E+01
rms(prec ) = 0.18735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
2.5349 1.0935 1.0935 0.9776 0.4448 0.4448 0.4409 0.3437 0.2113 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27610.57451497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.25495969
PAW double counting = 315219.43899088 -315626.31462096
entropy T*S EENTRO = 0.00786417
eigenvalues EBANDS = -2925.03828375
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2014.98032468 eV
energy without entropy = 2014.97246051 energy(sigma->0) = 2014.97770329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1014545E+01 (-0.7107466E-01)
number of electron 170.0000122 magnetization
augmentation part 53.6204979 magnetization
Broyden mixing:
rms(total) = 0.15594E+01 rms(broyden)= 0.15552E+01
rms(prec ) = 0.19852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
2.5420 1.0681 1.0681 1.1065 0.4555 0.4555 0.4126 0.4126 0.2145 0.1712
0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27599.70262216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.47935875
PAW double counting = 312933.97970314 -313340.94466753
entropy T*S EENTRO = -0.02112179
eigenvalues EBANDS = -2935.00171083
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2015.99486920 eV
energy without entropy = 2016.01599098 energy(sigma->0) = 2016.00190979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.3688729E+00 (-0.3122285E+00)
number of electron 170.0000100 magnetization
augmentation part 53.9565250 magnetization
Broyden mixing:
rms(total) = 0.99443E+00 rms(broyden)= 0.98927E+00
rms(prec ) = 0.12960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7364
2.5999 1.1940 1.1940 1.0452 0.5379 0.5379 0.5134 0.3985 0.3985 0.1837
0.1837 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 14390.36543252
-Hartree energ DENC = -27610.77416029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.55141048
PAW double counting = 312678.68109315 -313086.01950087
entropy T*S EENTRO = -0.03026150
eigenvalues EBANDS = -2923.25076849
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2016.36374210 eV
energy without entropy = 2016.39400360 energy(sigma->0) = 2016.37382926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------