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 22:44:50
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 0.338 0.484 0.621- 8 1.96 20 2.00 12 2.02 7 2.15 11 2.18 2 3.20
2 0.415 0.480 0.794- 10 2.01 9 2.02 12 2.06 7 2.07 1 3.20
3 0.909 0.965 0.713- 7 2.03 12 2.04 8 2.05 9 2.10 10 2.11 11 2.26
4 0.963 0.016 0.299- 13 2.03 16 2.03 18 2.11 14 2.11 17 2.14 15 2.17
5 0.463 0.511 0.218- 18 2.01 14 2.01 13 2.07 16 2.07 6 3.16
6 0.463 0.522 0.389- 19 1.85 17 2.02 15 2.04 16 2.04 13 2.05 5 3.16
7 0.592 0.678 0.704- 3 2.03 2 2.07 1 2.15
8 0.103 0.825 0.620- 1 1.96 3 2.05
9 0.112 0.777 0.802- 2 2.02 3 2.10
10 0.711 0.177 0.800- 2 2.01 3 2.11
11 0.708 0.210 0.621- 21 1.06 1 2.18 3 2.26
12 0.201 0.282 0.711- 1 2.02 3 2.04 2 2.06
13 0.656 0.314 0.305- 4 2.03 6 2.05 5 2.07
14 0.163 0.211 0.209- 5 2.01 4 2.11
15 0.162 0.216 0.392- 6 2.04 4 2.17
16 0.263 0.710 0.304- 4 2.03 6 2.04 5 2.07
17 0.771 0.818 0.391- 6 2.02 4 2.14
18 0.763 0.811 0.211- 5 2.01 4 2.11
19 0.472 0.603 0.488- 20 1.46 6 1.85
20 0.556 0.364 0.533- 19 1.46 1 2.00
21 0.840 0.228 0.575- 11 1.06
22 0.992 0.047 0.438-
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)
0.337937360 0.484073840 0.620749130
0.414553570 0.480019990 0.793839920
0.909027480 0.964640010 0.712801790
0.963007080 0.015637840 0.298823030
0.463059140 0.510707620 0.217504570
0.463297680 0.522147020 0.389269050
0.591542470 0.677810650 0.704152610
0.103317320 0.824866720 0.619782800
0.111950470 0.777377250 0.801963780
0.711431580 0.176807950 0.800289870
0.707764310 0.209759350 0.621126160
0.200971960 0.281963780 0.710896470
0.655685000 0.313738590 0.304669300
0.162837180 0.211172660 0.209248450
0.162135980 0.215830080 0.391940660
0.262965050 0.709670100 0.303709880
0.770612720 0.818264870 0.391312570
0.762741850 0.811378310 0.211098610
0.472369840 0.602843630 0.488009890
0.556482990 0.364198440 0.532972330
0.840481580 0.228344220 0.574678540
0.991913990 0.047123750 0.437723620
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)
0.33793736 0.48407384 0.62074913
0.41455357 0.48001999 0.79383992
0.90902748 0.96464001 0.71280179
0.96300708 0.01563784 0.29882303
0.46305914 0.51070762 0.21750457
0.46329768 0.52214702 0.38926905
0.59154247 0.67781065 0.70415261
0.10331732 0.82486672 0.61978280
0.11195047 0.77737725 0.80196378
0.71143158 0.17680795 0.80028987
0.70776431 0.20975935 0.62112616
0.20097196 0.28196378 0.71089647
0.65568500 0.31373859 0.30466930
0.16283718 0.21117266 0.20924845
0.16213598 0.21583008 0.39194066
0.26296505 0.70967010 0.30370988
0.77061272 0.81826487 0.39131257
0.76274185 0.81137831 0.21109861
0.47236984 0.60284363 0.48800989
0.55648299 0.36419844 0.53297233
0.84048158 0.22834422 0.57467854
0.99191399 0.04712375 0.43772362
position of ions in cartesian coordinates (Angst):
1.60090052 2.29318848 11.40487479
1.96385219 2.27398430 14.58503033
4.30630861 4.56976018 13.09613622
4.56202455 0.07408067 5.49020381
2.19363617 2.41935989 3.99615926
2.19476620 2.47355141 7.15194683
2.80229640 3.21097206 12.93722691
0.48944204 3.90761637 11.38712064
0.53033960 3.68264593 14.73428806
3.37024348 0.83758700 14.70353371
3.35287063 0.99368668 11.41180187
0.95205844 1.33573856 13.06113023
3.10615688 1.48626441 5.59761593
0.77140369 1.00038191 3.84447155
0.76808191 1.02244536 7.20103168
1.24573644 3.36189887 5.57998873
3.65060052 3.87634162 7.18949193
3.61331408 3.84371813 3.87846410
2.23774347 2.85583304 8.96608859
2.63621017 1.72530634 9.79217271
3.98158817 1.08172822 10.55843089
4.69896439 0.22323793 8.04219102
--------------------------------------------------------------------------------------------------------
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 1355
Maximum index for augmentation-charges 920 (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 : 1152
total energy-change (2. order) : 0.2295993E+04 (-0.6921677E+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 = 3276.12658952
-Hartree energ DENC = -19634.07798577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.41969894
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01123188
eigenvalues EBANDS = 398.28128340
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2295.99345150 eV
energy without entropy = 2296.00468337 energy(sigma->0) = 2295.99719546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.1987988E+04 (-0.1912032E+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 = 3276.12658952
-Hartree energ DENC = -19634.07798577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.41969894
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00563542
eigenvalues EBANDS = -1589.71207424
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.00569032 eV
energy without entropy = 308.01132574 energy(sigma->0) = 308.00756879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) :-0.4164247E+03 (-0.4014137E+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 = 3276.12658952
-Hartree energ DENC = -19634.07798577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.41969894
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00847132
eigenvalues EBANDS = -2006.15088042
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.41900912 eV
energy without entropy = -108.42748045 energy(sigma->0) = -108.42183290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.3218987E+02 (-0.3161311E+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 = 3276.12658952
-Hartree energ DENC = -19634.07798577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.41969894
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01202957
eigenvalues EBANDS = -2038.34430725
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.60887771 eV
energy without entropy = -140.62090728 energy(sigma->0) = -140.61288757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1292670E+01 (-0.1287074E+01)
number of electron 169.9999857 magnetization
augmentation part 56.9386778 magnetization
Broyden mixing:
rms(total) = 0.28934E+01 rms(broyden)= 0.28894E+01
rms(prec ) = 0.32147E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19634.07798577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.41969894
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01192282
eigenvalues EBANDS = -2039.63687098
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.90154818 eV
energy without entropy = -141.91347100 energy(sigma->0) = -141.90552246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.2329549E+02 (-0.8656150E+01)
number of electron 169.9999873 magnetization
augmentation part 53.9073550 magnetization
Broyden mixing:
rms(total) = 0.11033E+01 rms(broyden)= 0.11005E+01
rms(prec ) = 0.11429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19829.12967155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.23143985
PAW double counting = 16464.51750886 -16697.16227925
entropy T*S EENTRO = -0.02235638
eigenvalues EBANDS = -1851.00779070
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.60606255 eV
energy without entropy = -118.58370617 energy(sigma->0) = -118.59861043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1782519E+00 (-0.1090964E+01)
number of electron 169.9999873 magnetization
augmentation part 53.9696758 magnetization
Broyden mixing:
rms(total) = 0.66673E+00 rms(broyden)= 0.66652E+00
rms(prec ) = 0.70216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1600 1.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19825.74413319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.39996535
PAW double counting = 17903.98942820 -18140.74022496
entropy T*S EENTRO = -0.03448556
eigenvalues EBANDS = -1849.62195092
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.78431446 eV
energy without entropy = -118.74982891 energy(sigma->0) = -118.77281928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.8589106E-01 (-0.1623831E+00)
number of electron 169.9999868 magnetization
augmentation part 54.2131680 magnetization
Broyden mixing:
rms(total) = 0.36335E+00 rms(broyden)= 0.36256E+00
rms(prec ) = 0.42818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
2.1677 0.9634 0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19810.64031344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.52868388
PAW double counting = 19144.38445155 -19387.28574923
entropy T*S EENTRO = 0.03428192
eigenvalues EBANDS = -1857.68686470
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.69842341 eV
energy without entropy = -118.73270533 energy(sigma->0) = -118.70985071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.2420016E+00 (-0.4036834E-01)
number of electron 169.9999871 magnetization
augmentation part 54.1148695 magnetization
Broyden mixing:
rms(total) = 0.10341E+00 rms(broyden)= 0.10276E+00
rms(prec ) = 0.12064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
2.3981 0.9195 0.9195 0.5933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19828.18182212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.87722502
PAW double counting = 19810.42113126 -20055.27409503
entropy T*S EENTRO = -0.02815054
eigenvalues EBANDS = -1838.23779706
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45642186 eV
energy without entropy = -118.42827131 energy(sigma->0) = -118.44703834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.6368662E-02 (-0.2141656E-01)
number of electron 169.9999871 magnetization
augmentation part 54.0426885 magnetization
Broyden mixing:
rms(total) = 0.52339E-01 rms(broyden)= 0.52174E-01
rms(prec ) = 0.61049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
2.3644 0.9890 0.9890 0.6545 0.6545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19837.54404462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.25482714
PAW double counting = 20006.58005570 -20251.74391092
entropy T*S EENTRO = -0.02638248
eigenvalues EBANDS = -1828.93768462
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45005320 eV
energy without entropy = -118.42367071 energy(sigma->0) = -118.44125903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1187398E-02 (-0.3695261E-02)
number of electron 169.9999871 magnetization
augmentation part 54.0212257 magnetization
Broyden mixing:
rms(total) = 0.32588E-01 rms(broyden)= 0.32573E-01
rms(prec ) = 0.40389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
2.2870 2.2870 0.8737 0.8737 0.6913 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19841.31130132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.33924995
PAW double counting = 19988.53816222 -20233.80131674
entropy T*S EENTRO = -0.02462237
eigenvalues EBANDS = -1825.15849894
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45124059 eV
energy without entropy = -118.42661822 energy(sigma->0) = -118.44303314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1314585E-02 (-0.1137698E-02)
number of electron 169.9999871 magnetization
augmentation part 54.0133681 magnetization
Broyden mixing:
rms(total) = 0.20647E-01 rms(broyden)= 0.20604E-01
rms(prec ) = 0.26946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.4638 2.4638 0.9362 0.9362 0.6478 0.6889 0.6889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19848.12634302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37202517
PAW double counting = 19962.60643301 -20208.26354866
entropy T*S EENTRO = -0.02612566
eigenvalues EBANDS = -1817.98208264
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45255518 eV
energy without entropy = -118.42642952 energy(sigma->0) = -118.44384663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1038771E-03 (-0.2809565E-03)
number of electron 169.9999871 magnetization
augmentation part 54.0306161 magnetization
Broyden mixing:
rms(total) = 0.15132E-01 rms(broyden)= 0.15056E-01
rms(prec ) = 0.20919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
2.4953 2.4953 0.8467 0.8467 0.9077 0.9077 0.6142 0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19849.96790688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.35269609
PAW double counting = 19960.31280088 -20206.12757083
entropy T*S EENTRO = -0.02214434
eigenvalues EBANDS = -1815.96762059
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45265906 eV
energy without entropy = -118.43051471 energy(sigma->0) = -118.44527761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2960397E-03 (-0.1395483E-03)
number of electron 169.9999871 magnetization
augmentation part 54.0190073 magnetization
Broyden mixing:
rms(total) = 0.11401E-01 rms(broyden)= 0.11322E-01
rms(prec ) = 0.16070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.4492 2.0343 1.7433 0.9627 0.9627 0.7514 0.7514 0.5829 0.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19852.13108220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37935833
PAW double counting = 19963.60699774 -20209.40262406
entropy T*S EENTRO = -0.02595827
eigenvalues EBANDS = -1813.84673325
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45295510 eV
energy without entropy = -118.42699682 energy(sigma->0) = -118.44430234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.8059708E-03 (-0.1149545E-03)
number of electron 169.9999871 magnetization
augmentation part 54.0240619 magnetization
Broyden mixing:
rms(total) = 0.53491E-02 rms(broyden)= 0.53283E-02
rms(prec ) = 0.81519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
2.9616 2.2522 2.2522 0.9669 0.9669 0.8179 0.8179 0.7622 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19854.11440442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.38555347
PAW double counting = 19965.72746753 -20211.48416502
entropy T*S EENTRO = -0.02417468
eigenvalues EBANDS = -1811.91112456
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45376107 eV
energy without entropy = -118.42958639 energy(sigma->0) = -118.44570284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1374
total energy-change (2. order) :-0.1040496E-02 (-0.6117349E-04)
number of electron 169.9999871 magnetization
augmentation part 54.0273433 magnetization
Broyden mixing:
rms(total) = 0.38148E-02 rms(broyden)= 0.37951E-02
rms(prec ) = 0.54548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
3.6434 2.3402 2.0092 1.0567 1.0567 0.8019 0.8019 0.8739 0.8739 0.5517
0.5517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3276.12658952
-Hartree energ DENC = -19856.89180530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.39466322
PAW double counting = 19954.99804560 -20200.73900265
entropy T*S EENTRO = -0.02303700
eigenvalues EBANDS = -1809.16075206
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45480156 eV
energy without entropy = -118.43176456 energy(sigma->0) = -118.44712256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------