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 23:11:23
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 0.755 0.151 0.313- 20 0.93 14 2.14
2 0.525 0.262 0.844- 12 0.82 4 1.21 7 2.12 16 2.57 5 2.89
3 0.292 0.352 0.667- 5 0.80
4 0.440 0.046 0.871- 2 1.21 12 1.79 7 1.98 16 2.46 5 3.37
5 0.272 0.246 0.701- 3 0.80 11 2.17 12 2.18 2 2.89 4 3.37
6 0.983 0.075 0.067- 13 0.98 9 1.08 15 1.70 19 1.94 8 1.98 17 2.39
7 0.646 0.683 0.866- 4 1.98 2 2.12
8 0.601 0.082 0.111- 17 0.68 19 1.23 15 1.58 6 1.98
9 0.984 0.968 0.119- 6 1.08 15 1.44 13 1.52
10 0.937 0.864 0.801- 16 0.66
11 0.543 0.881 0.715- 5 2.17
12 0.522 0.291 0.800- 2 0.82 4 1.79 5 2.18
13 0.864 0.934 0.043- 6 0.98 9 1.52
14 0.832 0.567 0.355- 1 2.14
15 0.285 0.976 0.110- 19 1.08 9 1.44 8 1.58 6 1.70 17 1.73
16 0.957 0.938 0.831- 10 0.66 4 2.46 2 2.57
17 0.573 0.175 0.138- 8 0.68 19 1.31 15 1.73 6 2.39
18 0.197 0.471 0.209-
19 0.372 0.170 0.089- 15 1.08 8 1.23 17 1.31 6 1.94
20 0.671 0.999 0.290- 1 0.93
21 0.271 0.991 0.573-
22 0.909 0.696 0.608-
-----------------------------------------------------------------------------
| |
| 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)
0.754928720 0.151179040 0.312819610
0.525214640 0.261784440 0.843556850
0.292343700 0.352497380 0.667002000
0.439815410 0.046124190 0.871161600
0.272404830 0.245768310 0.700613910
0.983443350 0.074837930 0.067048970
0.645710990 0.683051040 0.865716560
0.601358050 0.081851550 0.110870140
0.983654680 0.968035580 0.119223600
0.937310390 0.864426660 0.800921410
0.543424610 0.881202850 0.715121520
0.521606810 0.290776590 0.799612160
0.864480300 0.933740220 0.042806100
0.831977350 0.566850690 0.354501730
0.285460190 0.975934350 0.110041410
0.957198320 0.937883750 0.831115430
0.572962020 0.174925590 0.137854590
0.197357550 0.470754940 0.209307650
0.372219550 0.169733200 0.089109870
0.671220680 0.998768190 0.289664470
0.271330960 0.990664730 0.573103540
0.908934280 0.695613260 0.608300710
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)
0.75492872 0.15117904 0.31281961
0.52521464 0.26178444 0.84355685
0.29234370 0.35249738 0.66700200
0.43981541 0.04612419 0.87116160
0.27240483 0.24576831 0.70061391
0.98344335 0.07483793 0.06704897
0.64571099 0.68305104 0.86571656
0.60135805 0.08185155 0.11087014
0.98365468 0.96803558 0.11922360
0.93731039 0.86442666 0.80092141
0.54342461 0.88120285 0.71512152
0.52160681 0.29077659 0.79961216
0.86448030 0.93374022 0.04280610
0.83197735 0.56685069 0.35450173
0.28546019 0.97593435 0.11004141
0.95719832 0.93788375 0.83111543
0.57296202 0.17492559 0.13785459
0.19735755 0.47075494 0.20930765
0.37221955 0.16973320 0.08910987
0.67122068 0.99876819 0.28966447
0.27133096 0.99066473 0.57310354
0.90893428 0.69561326 0.60830071
position of ions in cartesian coordinates (Angst):
3.57630118 0.71617593 5.74735962
2.48808356 1.24014357 15.49846755
1.38491104 1.66987526 12.25466767
2.08352435 0.21850274 16.00564300
1.29045523 1.16427084 12.87221122
4.65883668 0.35452748 1.23187463
3.05890730 3.23579720 15.90560258
2.84879545 0.38775289 2.03699047
4.65983781 4.58584591 2.19046659
4.44029239 4.09502248 14.71513684
2.57434910 4.17449583 13.13875606
2.47099229 1.37748722 14.69108231
4.09527659 4.42337953 0.78646620
3.94130134 2.68532477 6.51317520
1.35230199 4.62326452 2.02176442
4.53450689 4.44300855 15.26988433
2.71427579 0.82866975 2.53276930
0.93493600 2.23009325 3.84555922
1.76330451 0.80407200 1.63719426
3.17975359 4.73143458 5.32193579
1.28536802 4.69304631 10.52949380
4.30586710 3.29530783 11.17616295
--------------------------------------------------------------------------------------------------------
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 53166. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3222. 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 937 (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 : 1476
total energy-change (2. order) : 0.3307090E+04 (-0.8332647E+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 = 7178.65677610
-Hartree energ DENC = -21068.24812518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.70271118
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00259092
eigenvalues EBANDS = -1114.27342667
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3307.09044181 eV
energy without entropy = 3307.09303273 energy(sigma->0) = 3307.09130545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2151291E+04 (-0.2077731E+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 = 7178.65677610
-Hartree energ DENC = -21068.24812518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.70271118
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00108748
eigenvalues EBANDS = -3265.56580849
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1155.79956343 eV
energy without entropy = 1155.80065090 energy(sigma->0) = 1155.79992592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4487702E+03 (-0.4358025E+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 = 7178.65677610
-Hartree energ DENC = -21068.24812518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.70271118
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02206010
eigenvalues EBANDS = -3714.31503368
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.02936562 eV
energy without entropy = 707.05142572 energy(sigma->0) = 707.03671899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4642882E+02 (-0.4455497E+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 = 7178.65677610
-Hartree energ DENC = -21068.24812518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.70271118
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00239265
eigenvalues EBANDS = -3760.76830327
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 660.60054878 eV
energy without entropy = 660.59815612 energy(sigma->0) = 660.59975123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.3112836E+01 (-0.3022531E+01)
number of electron 170.0000340 magnetization
augmentation part 59.0224946 magnetization
Broyden mixing:
rms(total) = 0.84809E+02 rms(broyden)= 0.84808E+02
rms(prec ) = 0.84849E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21068.24812518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.70271118
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00537996
eigenvalues EBANDS = -3763.88412617
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 657.48771319 eV
energy without entropy = 657.48233323 energy(sigma->0) = 657.48591987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.6690547E+02 (-0.2038561E+02)
number of electron 170.0000398 magnetization
augmentation part 55.8730270 magnetization
Broyden mixing:
rms(total) = 0.53023E+02 rms(broyden)= 0.53022E+02
rms(prec ) = 0.53259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2544
2.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21369.08252252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 810.53460042
PAW double counting = 472474.94958093 -472824.90232030
entropy T*S EENTRO = -0.07829585
eigenvalues EBANDS = -3314.52513548
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.39318040 eV
energy without entropy = 724.47147625 energy(sigma->0) = 724.41927901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.1060725E+04 (-0.8956714E+03)
number of electron 170.0000076 magnetization
augmentation part 56.1768800 magnetization
Broyden mixing:
rms(total) = 0.64140E+02 rms(broyden)= 0.64139E+02
rms(prec ) = 0.68156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
1.8125 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21784.56302815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 810.09556140
PAW double counting = 2422483.07486068 -2422981.60120505
entropy T*S EENTRO = -0.01544642
eigenvalues EBANDS = -3810.81951457
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.33149891 eV
energy without entropy = -336.31605249 energy(sigma->0) = -336.32635011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1167338E+04 (-0.5415261E+03)
number of electron 170.0000168 magnetization
augmentation part 56.2317195 magnetization
Broyden mixing:
rms(total) = 0.15490E+02 rms(broyden)= 0.15488E+02
rms(prec ) = 0.15967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
1.7739 0.4558 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21198.95008927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.98752958
PAW double counting = 1751325.46348092 -1751788.90188111
entropy T*S EENTRO = 0.01321123
eigenvalues EBANDS = -3257.10295027
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 831.00657427 eV
energy without entropy = 830.99336304 energy(sigma->0) = 831.00217052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.9664707E+02 (-0.1754569E+03)
number of electron 170.0000264 magnetization
augmentation part 56.3437175 magnetization
Broyden mixing:
rms(total) = 0.10771E+02 rms(broyden)= 0.10769E+02
rms(prec ) = 0.11030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
1.7215 0.9416 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21162.03449072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 801.88900126
PAW double counting = 1729979.95593790 -1730445.53454005
entropy T*S EENTRO = -0.00693883
eigenvalues EBANDS = -3387.40674043
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.35950232 eV
energy without entropy = 734.36644115 energy(sigma->0) = 734.36181526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1102246E+02 (-0.2704624E+02)
number of electron 170.0000265 magnetization
augmentation part 56.4078788 magnetization
Broyden mixing:
rms(total) = 0.14087E+02 rms(broyden)= 0.14085E+02
rms(prec ) = 0.14587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8744
2.2455 0.6988 0.5249 0.5249 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21040.72615035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 803.16356114
PAW double counting = 1788060.60441862 -1788529.01511118
entropy T*S EENTRO = 0.00743331
eigenvalues EBANDS = -3496.14946389
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 745.38196086 eV
energy without entropy = 745.37452755 energy(sigma->0) = 745.37948309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.7845498E+00 (-0.3315683E+02)
number of electron 170.0000363 magnetization
augmentation part 55.7826590 magnetization
Broyden mixing:
rms(total) = 0.87109E+01 rms(broyden)= 0.87083E+01
rms(prec ) = 0.90681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8907
2.6605 0.7584 0.5926 0.5926 0.4536 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21234.46876757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.00028797
PAW double counting = 2040526.79394236 -2041009.07552788
entropy T*S EENTRO = -0.03399749
eigenvalues EBANDS = -3291.11579953
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 744.59741105 eV
energy without entropy = 744.63140854 energy(sigma->0) = 744.60874354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3107807E+01 (-0.6120274E+01)
number of electron 170.0000295 magnetization
augmentation part 56.5078267 magnetization
Broyden mixing:
rms(total) = 0.47402E+01 rms(broyden)= 0.47382E+01
rms(prec ) = 0.50534E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8360
2.5441 0.8764 0.8764 0.4447 0.4447 0.3328 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21223.38392910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.15186938
PAW double counting = 2260853.69392999 -2261345.19210134
entropy T*S EENTRO = 0.00170925
eigenvalues EBANDS = -3290.06353288
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 747.70521848 eV
energy without entropy = 747.70350924 energy(sigma->0) = 747.70464873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.5500481E+01 (-0.1944114E+01)
number of electron 170.0000299 magnetization
augmentation part 56.2716015 magnetization
Broyden mixing:
rms(total) = 0.37019E+01 rms(broyden)= 0.37008E+01
rms(prec ) = 0.39099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
2.5229 0.9162 0.9162 0.4050 0.4050 0.3797 0.3797 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21255.13617882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 806.64060971
PAW double counting = 2283783.13046641 -2284273.97769971
entropy T*S EENTRO = 0.03314361
eigenvalues EBANDS = -3254.98191521
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.20569918 eV
energy without entropy = 753.17255557 energy(sigma->0) = 753.19465131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1454273E+01 (-0.1906716E+00)
number of electron 170.0000299 magnetization
augmentation part 56.2060475 magnetization
Broyden mixing:
rms(total) = 0.34084E+01 rms(broyden)= 0.34084E+01
rms(prec ) = 0.36320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8046
2.4990 1.0583 1.0583 0.4795 0.4795 0.5135 0.5135 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21266.01612117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 806.95112716
PAW double counting = 2281598.76672101 -2282088.54778867
entropy T*S EENTRO = 0.02801049
eigenvalues EBANDS = -3244.01924971
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.65997229 eV
energy without entropy = 754.63196181 energy(sigma->0) = 754.65063546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4361965E+01 (-0.3176791E+00)
number of electron 170.0000309 magnetization
augmentation part 56.0591769 magnetization
Broyden mixing:
rms(total) = 0.32139E+01 rms(broyden)= 0.32138E+01
rms(prec ) = 0.34092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
2.3879 1.5091 1.5091 0.7382 0.6556 0.6556 0.4563 0.4563 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21279.28260047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 807.89342328
PAW double counting = 2262833.39253544 -2263320.82572815
entropy T*S EENTRO = 0.01291203
eigenvalues EBANDS = -3229.66587784
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 759.02193750 eV
energy without entropy = 759.00902547 energy(sigma->0) = 759.01763349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3735571E+01 (-0.8156003E+00)
number of electron 170.0000342 magnetization
augmentation part 55.9478725 magnetization
Broyden mixing:
rms(total) = 0.19571E+01 rms(broyden)= 0.19530E+01
rms(prec ) = 0.23011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
2.3708 1.6192 1.6192 0.6934 0.6934 0.7333 0.4704 0.4704 0.3246 0.3246
0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21251.21242981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 807.50791706
PAW double counting = 2216262.98599427 -2216748.22219250
entropy T*S EENTRO = -0.02649562
eigenvalues EBANDS = -3255.77255853
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.75750806 eV
energy without entropy = 762.78400368 energy(sigma->0) = 762.76633993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1021241E+01 (-0.1408501E+01)
number of electron 170.0000292 magnetization
augmentation part 56.2673821 magnetization
Broyden mixing:
rms(total) = 0.19223E+01 rms(broyden)= 0.19201E+01
rms(prec ) = 0.21000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
2.5562 1.8041 1.8041 0.8473 0.8473 0.4751 0.4751 0.5259 0.5259 0.3268
0.3685 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21262.76190697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 808.03465391
PAW double counting = 2219792.39554268 -2220277.59569189
entropy T*S EENTRO = -0.06281562
eigenvalues EBANDS = -3243.72830630
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 763.77874900 eV
energy without entropy = 763.84156462 energy(sigma->0) = 763.79968754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1692502E+01 (-0.4525381E+00)
number of electron 170.0000334 magnetization
augmentation part 55.7672339 magnetization
Broyden mixing:
rms(total) = 0.22712E+01 rms(broyden)= 0.22690E+01
rms(prec ) = 0.26365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
2.4369 1.9675 1.9675 0.9272 0.9272 0.4687 0.4687 0.5341 0.5341 0.5329
0.3337 0.3337 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 7178.65677610
-Hartree energ DENC = -21261.70538085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 809.33664088
PAW double counting = 2228940.65010321 -2229425.23271898
entropy T*S EENTRO = -0.05432994
eigenvalues EBANDS = -3245.02033675
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.47125077 eV
energy without entropy = 765.52558070 energy(sigma->0) = 765.48936075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------