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 23:18:51
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 0.591 0.275 0.412- 17 1.68 18 2.04 12 2.51
2 0.561 0.539 0.815- 7 1.02 22 1.35 14 1.95 3 2.58 6 2.80 6 3.08 3 3.27
3 0.421 0.948 0.900- 6 1.04 8 1.46 14 1.65 7 1.74 11 2.51 2 2.58 2 3.27
4 0.070 0.801 0.504- 16 1.61 18 1.87 12 2.07
5 0.902 0.410 0.980- 8 2.07 11 2.13 14 2.29 6 2.66 6 3.36
6 0.632 0.003 0.908- 8 0.67 3 1.04 14 1.34 22 1.80 7 1.82 5 2.66 2 2.80 2 3.08
5 3.36
7 0.599 0.726 0.841- 2 1.02 14 1.23 3 1.74 6 1.82
8 0.653 0.133 0.921- 6 0.67 3 1.46 5 2.07
9 0.195 0.032 0.311-
10 0.188 0.794 0.135- 13 0.19 15 0.75 19 1.27
11 0.221 0.128 0.018- 5 2.13 3 2.51
12 0.080 0.462 0.433- 16 0.87 4 2.07 1 2.51
13 0.157 0.786 0.142- 10 0.19 15 0.64 19 1.17
14 0.689 0.726 0.904- 7 1.23 6 1.34 3 1.65 2 1.95 5 2.29
15 0.162 0.831 0.175- 13 0.64 10 0.75 19 1.45
16 0.170 0.622 0.435- 12 0.87 4 1.61
17 0.535 0.501 0.343- 1 1.68
18 0.720 0.944 0.475- 4 1.87 1 2.04
19 0.934 0.866 0.123- 13 1.17 10 1.27 15 1.45
20 0.910 0.354 0.235-
21 0.751 0.781 0.669-
22 0.654 0.332 0.860- 2 1.35 6 1.80
-----------------------------------------------------------------------------
| |
| 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)
0.591369560 0.274737240 0.412467380
0.560504120 0.538725070 0.815486800
0.420529540 0.948343460 0.900445350
0.069736000 0.801096420 0.504351220
0.902435960 0.409936720 0.979958290
0.631701060 0.003005270 0.908424590
0.599174220 0.725588130 0.840806570
0.653276540 0.133458270 0.920805240
0.194611590 0.032499900 0.311423070
0.187668760 0.794319230 0.135397730
0.221363640 0.128436930 0.018133840
0.079636630 0.461917030 0.433090790
0.156922740 0.786250580 0.141769190
0.688555020 0.726307900 0.903933800
0.162034620 0.830948880 0.174677800
0.170408000 0.622200370 0.434621730
0.534979680 0.500500640 0.343474370
0.720421340 0.943736820 0.475224820
0.934181650 0.866137800 0.122968330
0.909541490 0.354332880 0.235080980
0.750684020 0.781015080 0.669173250
0.654376200 0.332296240 0.860302500
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)
0.59136956 0.27473724 0.41246738
0.56050412 0.53872507 0.81548680
0.42052954 0.94834346 0.90044535
0.06973600 0.80109642 0.50435122
0.90243596 0.40993672 0.97995829
0.63170106 0.00300527 0.90842459
0.59917422 0.72558813 0.84080657
0.65327654 0.13345827 0.92080524
0.19461159 0.03249990 0.31142307
0.18766876 0.79431923 0.13539773
0.22136364 0.12843693 0.01813384
0.07963663 0.46191703 0.43309079
0.15692274 0.78625058 0.14176919
0.68855502 0.72630790 0.90393380
0.16203462 0.83094888 0.17467780
0.17040800 0.62220037 0.43462173
0.53497968 0.50050064 0.34347437
0.72042134 0.94373682 0.47522482
0.93418165 0.86613780 0.12296833
0.90954149 0.35433288 0.23508098
0.75068402 0.78101508 0.66917325
0.65437620 0.33229624 0.86030250
position of ions in cartesian coordinates (Angst):
2.80147728 1.30150448 7.57816418
2.65525935 2.55208611 14.98274326
1.99216197 4.49255902 16.54366631
0.33035826 3.79501004 9.26632392
4.27508280 1.94198093 18.00453847
2.99253848 0.01423678 16.69026697
2.83845006 3.43730688 15.44793732
3.09474735 0.63222786 16.91773368
0.92192765 0.15396080 5.72170132
0.88903759 3.76290466 2.48763000
1.04865933 0.60844042 0.33316869
0.37726022 2.18822569 7.95707314
0.74338539 3.72468129 2.60469130
3.26187104 3.44071663 16.60775876
0.76760174 3.93642920 3.20931330
0.80726871 2.94753115 7.98520074
2.53434319 2.37100667 6.31057217
3.41283040 4.47073613 8.73119156
4.42547071 4.10312862 2.25926761
4.30874361 1.67857052 4.31908643
3.55619289 3.69987931 12.29455952
3.09995674 1.57417701 15.80613136
--------------------------------------------------------------------------------------------------------
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 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. 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 1353
Maximum index for augmentation-charges 933 (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 : 1422
total energy-change (2. order) : 0.4834321E+04 (-0.8164840E+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 = 4363.32951942
-Hartree energ DENC = -16969.08491101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.58735649
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00816518
eigenvalues EBANDS = -869.75772490
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4834.32117211 eV
energy without entropy = 4834.32933729 energy(sigma->0) = 4834.32389384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2145007E+04 (-0.2067867E+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 = 4363.32951942
-Hartree energ DENC = -16969.08491101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.58735649
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00784050
eigenvalues EBANDS = -3014.76498912
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2689.31423256 eV
energy without entropy = 2689.32207306 energy(sigma->0) = 2689.31684606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4478349E+03 (-0.4310487E+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 = 4363.32951942
-Hartree energ DENC = -16969.08491101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.58735649
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00649212
eigenvalues EBANDS = -3462.61423865
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2241.47931566 eV
energy without entropy = 2241.47282354 energy(sigma->0) = 2241.47715162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.3990811E+02 (-0.3901012E+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 = 4363.32951942
-Hartree energ DENC = -16969.08491101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.58735649
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02811640
eigenvalues EBANDS = -3502.48773806
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2201.57120773 eV
energy without entropy = 2201.59932413 energy(sigma->0) = 2201.58057986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.1915473E+01 (-0.1905663E+01)
number of electron 170.0000024 magnetization
augmentation part 59.3595712 magnetization
Broyden mixing:
rms(total) = 0.11108E+03 rms(broyden)= 0.11108E+03
rms(prec ) = 0.11111E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -16969.08491101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.58735649
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02763133
eigenvalues EBANDS = -3504.40369579
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2199.65573507 eV
energy without entropy = 2199.68336640 energy(sigma->0) = 2199.66494551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) : 0.4816370E+02 (-0.2368525E+02)
number of electron 170.0000076 magnetization
augmentation part 54.5267358 magnetization
Broyden mixing:
rms(total) = 0.68666E+02 rms(broyden)= 0.68666E+02
rms(prec ) = 0.68872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5448
2.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17297.17048097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 808.90207799
PAW double counting = 821186.02653606 -821499.53757616
entropy T*S EENTRO = 0.00561940
eigenvalues EBANDS = -3082.57675285
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2247.81944000 eV
energy without entropy = 2247.81382059 energy(sigma->0) = 2247.81756686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.1259202E+04 (-0.1094366E+04)
number of electron 170.0000061 magnetization
augmentation part 50.0713607 magnetization
Broyden mixing:
rms(total) = 0.94367E+02 rms(broyden)= 0.94366E+02
rms(prec ) = 0.97376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
1.3092 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17684.74501025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 797.40825093
PAW double counting = 5118372.11721685 -5118856.09215404
entropy T*S EENTRO = 0.01271029
eigenvalues EBANDS = -3772.25317512
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 988.61785518 eV
energy without entropy = 988.60514488 energy(sigma->0) = 988.61361841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1325796E+04 (-0.8273269E+03)
number of electron 169.9999995 magnetization
augmentation part 57.3240296 magnetization
Broyden mixing:
rms(total) = 0.92949E+01 rms(broyden)= 0.92905E+01
rms(prec ) = 0.10772E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
1.6095 0.6214 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -16814.90129671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.65112187
PAW double counting = 2778420.99081045 -2778815.84410274
entropy T*S EENTRO = -0.01214364
eigenvalues EBANDS = -3397.64011146
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2314.41429429 eV
energy without entropy = 2314.42643793 energy(sigma->0) = 2314.41834217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.5745809E+02 (-0.1777715E+03)
number of electron 170.0000009 magnetization
augmentation part 58.2296387 magnetization
Broyden mixing:
rms(total) = 0.11941E+02 rms(broyden)= 0.11939E+02
rms(prec ) = 0.12204E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
2.2444 0.5850 0.5850 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -16924.39729993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.83412882
PAW double counting = 2985747.03376670 -2986154.85974182
entropy T*S EENTRO = 0.00364456
eigenvalues EBANDS = -3333.82831135
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2256.95620350 eV
energy without entropy = 2256.95255894 energy(sigma->0) = 2256.95498865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1281615E+02 (-0.2291359E+02)
number of electron 170.0000030 magnetization
augmentation part 57.6052029 magnetization
Broyden mixing:
rms(total) = 0.67446E+01 rms(broyden)= 0.67416E+01
rms(prec ) = 0.74998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
2.3789 0.6238 0.6238 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17090.66342643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.81759684
PAW double counting = 3659754.70817956 -3660181.26584191
entropy T*S EENTRO = -0.02067343
eigenvalues EBANDS = -3144.97349992
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2269.77235124 eV
energy without entropy = 2269.79302467 energy(sigma->0) = 2269.77924238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.1535597E+02 (-0.4997821E+01)
number of electron 170.0000015 magnetization
augmentation part 56.6565014 magnetization
Broyden mixing:
rms(total) = 0.36944E+01 rms(broyden)= 0.36933E+01
rms(prec ) = 0.42065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
2.3783 0.6228 0.6228 0.3861 0.3861 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17155.44180156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.69550114
PAW double counting = 3945005.01530613 -3945434.29494584
entropy T*S EENTRO = -0.00856822
eigenvalues EBANDS = -3065.00718197
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2285.12832619 eV
energy without entropy = 2285.13689441 energy(sigma->0) = 2285.13118226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.6688852E+00 (-0.3523894E+00)
number of electron 170.0000018 magnetization
augmentation part 56.6186446 magnetization
Broyden mixing:
rms(total) = 0.42737E+01 rms(broyden)= 0.42737E+01
rms(prec ) = 0.47354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
2.3492 0.4520 0.5980 0.5980 0.3760 0.3173 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17155.03049682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.77592810
PAW double counting = 3943298.35007773 -3943727.35283225
entropy T*S EENTRO = -0.01425087
eigenvalues EBANDS = -3065.10123100
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2285.79721141 eV
energy without entropy = 2285.81146228 energy(sigma->0) = 2285.80196170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5835336E+01 (-0.4174431E+00)
number of electron 170.0000027 magnetization
augmentation part 57.0065560 magnetization
Broyden mixing:
rms(total) = 0.49658E+01 rms(broyden)= 0.49654E+01
rms(prec ) = 0.55469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
2.4152 0.6755 0.6755 0.6449 0.6449 0.4154 0.4154 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17125.08230320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 801.46966618
PAW double counting = 3958824.45816843 -3959253.95345563
entropy T*S EENTRO = -0.00463353
eigenvalues EBANDS = -3099.09558289
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2279.96187588 eV
energy without entropy = 2279.96650941 energy(sigma->0) = 2279.96342039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3146959E+01 (-0.8815002E+00)
number of electron 170.0000037 magnetization
augmentation part 56.7046002 magnetization
Broyden mixing:
rms(total) = 0.47565E+01 rms(broyden)= 0.47560E+01
rms(prec ) = 0.53439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
2.5170 0.9873 0.9873 0.6762 0.6762 0.4411 0.4411 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17153.91210097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.55714154
PAW double counting = 3963865.05349203 -3964294.64813809
entropy T*S EENTRO = -0.03867001
eigenvalues EBANDS = -3068.07290643
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2283.10883458 eV
energy without entropy = 2283.14750459 energy(sigma->0) = 2283.12172458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1247005E+02 (-0.3132598E+01)
number of electron 170.0000070 magnetization
augmentation part 56.1582376 magnetization
Broyden mixing:
rms(total) = 0.38444E+01 rms(broyden)= 0.38426E+01
rms(prec ) = 0.41352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
2.3174 1.1305 1.1305 0.8567 0.6131 0.6131 0.3998 0.3998 0.2692 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17180.73412959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 804.91546755
PAW double counting = 3913527.07803180 -3913958.55761395
entropy T*S EENTRO = -0.04236678
eigenvalues EBANDS = -3029.25051616
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2295.57888938 eV
energy without entropy = 2295.62125616 energy(sigma->0) = 2295.59301164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.1089007E+02 (-0.1894861E+01)
number of electron 170.0000106 magnetization
augmentation part 54.8253372 magnetization
Broyden mixing:
rms(total) = 0.79010E+01 rms(broyden)= 0.78996E+01
rms(prec ) = 0.85220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
2.2782 1.3057 1.0918 1.0918 0.5276 0.5276 0.4059 0.4059 0.3709 0.2685
0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17146.75356329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 804.38506202
PAW double counting = 3526064.13545652 -3526488.55143380
entropy T*S EENTRO = 0.02396394
eigenvalues EBANDS = -3080.72068113
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2284.68882077 eV
energy without entropy = 2284.66485683 energy(sigma->0) = 2284.68083279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.1116101E+02 (-0.1993161E+01)
number of electron 170.0000065 magnetization
augmentation part 56.4548704 magnetization
Broyden mixing:
rms(total) = 0.10749E+02 rms(broyden)= 0.10748E+02
rms(prec ) = 0.10871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
2.4669 1.3036 1.0140 1.0140 0.5544 0.5544 0.4719 0.4719 0.4721 0.2556
0.2556 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4363.32951942
-Hartree energ DENC = -17111.48572196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.39218447
PAW double counting = 3403455.72637637 -3403879.85776569
entropy T*S EENTRO = 0.01418218
eigenvalues EBANDS = -3103.10944555
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2295.84982634 eV
energy without entropy = 2295.83564416 energy(sigma->0) = 2295.84509894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------