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 23:44:43
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 0.729 0.180 0.792- 17 2.26 19 2.34 11 2.46
2 0.805 0.864 0.628- 12 1.14 19 2.48
3 0.449 0.323 0.201- 16 1.07 6 2.94 5 3.00 5 3.30
4 0.075 0.742 0.377- 6 2.04 8 2.05 15 2.30 15 2.44 6 2.98
5 0.908 0.113 0.102- 21 1.29 16 2.20 18 2.56 3 3.00 3 3.30
6 0.204 0.346 0.348- 15 1.04 8 1.87 4 2.04 3 2.94 4 2.98
7 0.618 0.064 0.967- 9 1.41
8 0.288 0.463 0.443- 10 1.73 6 1.87 4 2.05
9 0.593 0.341 0.994- 7 1.41
10 0.638 0.398 0.464- 8 1.73
11 0.530 0.660 0.789- 22 1.10 19 1.18 1 2.46
12 0.671 0.693 0.602- 2 1.14
13 0.171 0.322 0.540- 20 1.42
14 0.173 0.748 0.838- 17 1.41
15 0.055 0.226 0.375- 6 1.04 4 2.30 4 2.44
16 0.621 0.176 0.195- 3 1.07 5 2.20
17 0.034 0.548 0.793- 14 1.41 1 2.26
18 0.623 0.694 0.053- 5 2.56
19 0.595 0.589 0.730- 22 0.77 11 1.18 1 2.34 2 2.48
20 0.115 0.610 0.523- 13 1.42
21 0.933 0.309 0.054- 5 1.29
22 0.437 0.578 0.738- 19 0.77 11 1.10
-----------------------------------------------------------------------------
| |
| 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)
0.729410950 0.180142780 0.792460840
0.805305030 0.864059810 0.627948140
0.449368160 0.322633430 0.200723160
0.075060200 0.741654080 0.376976150
0.907654250 0.112621780 0.102073010
0.203808170 0.346368530 0.347578320
0.617593330 0.063814470 0.967171480
0.287777940 0.462694480 0.442632040
0.593276090 0.341381760 0.993596920
0.637895130 0.397680190 0.464432420
0.529675640 0.659585310 0.788745770
0.670992320 0.692803340 0.601834580
0.171080280 0.322478660 0.540377720
0.172573390 0.747931090 0.837612440
0.054601390 0.226342310 0.375162350
0.620956000 0.176222650 0.194853270
0.033655660 0.548125570 0.792992860
0.623244560 0.694176420 0.053483890
0.594931110 0.589315540 0.729559310
0.114523840 0.609668430 0.523273900
0.932781380 0.308817990 0.053875790
0.436532980 0.577663820 0.738079580
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)
0.72941095 0.18014278 0.79246084
0.80530503 0.86405981 0.62794814
0.44936816 0.32263343 0.20072316
0.07506020 0.74165408 0.37697615
0.90765425 0.11262178 0.10207301
0.20380817 0.34636853 0.34757832
0.61759333 0.06381447 0.96717148
0.28777794 0.46269448 0.44263204
0.59327609 0.34138176 0.99359692
0.63789513 0.39768019 0.46443242
0.52967564 0.65958531 0.78874577
0.67099232 0.69280334 0.60183458
0.17108028 0.32247866 0.54037772
0.17257339 0.74793109 0.83761244
0.05460139 0.22634231 0.37516235
0.62095600 0.17622265 0.19485327
0.03365566 0.54812557 0.79299286
0.62324456 0.69417642 0.05348389
0.59493111 0.58931554 0.72955931
0.11452384 0.60966843 0.52327390
0.93278138 0.30881799 0.05387579
0.43653298 0.57766382 0.73807958
position of ions in cartesian coordinates (Angst):
3.45541661 0.85338499 14.55969282
3.81494736 4.09328462 11.53714047
2.12877830 1.52840167 3.68783845
0.35558043 3.51341562 6.92609233
4.29980325 0.53351978 1.87536292
0.96549433 1.64084125 6.38597305
2.92570635 0.30230637 17.76960948
1.36328180 2.19190868 8.13237224
2.81050902 1.61721757 18.25511775
3.02188146 1.88391843 8.53290539
2.50921652 3.12463370 14.49143673
3.17867179 3.28199648 11.05736230
0.81045348 1.52766848 9.92823016
0.81752674 3.54315151 15.38925233
0.25866153 1.07224463 6.89276782
2.94163623 0.83481427 3.57999236
0.15943595 2.59661882 14.56946750
2.95247776 3.28850113 0.98264667
2.81834930 2.79174683 13.40401811
0.54253035 2.88816396 9.61398578
4.41883725 1.46295420 0.98984696
2.06797459 2.73654948 13.56055898
--------------------------------------------------------------------------------------------------------
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 53160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3216. 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 1354
Maximum index for augmentation-charges 938 (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 : 1176
total energy-change (2. order) : 0.2487366E+04 (-0.7020388E+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 = -7401.55086059
-Hartree energ DENC = -8612.87019234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.43099151
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00537626
eigenvalues EBANDS = 238.09582483
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2487.36623696 eV
energy without entropy = 2487.36086070 energy(sigma->0) = 2487.36444487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1991915E+04 (-0.1909241E+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 = -7401.55086059
-Hartree energ DENC = -8612.87019234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.43099151
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02231472
eigenvalues EBANDS = -1753.79170800
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 495.45101314 eV
energy without entropy = 495.47332786 energy(sigma->0) = 495.45845138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) :-0.4505340E+03 (-0.4314292E+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 = -7401.55086059
-Hartree energ DENC = -8612.87019234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.43099151
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02343894
eigenvalues EBANDS = -2204.32454122
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.91705571 eV
energy without entropy = 44.94049465 energy(sigma->0) = 44.92486869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.4431869E+02 (-0.4244699E+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 = -7401.55086059
-Hartree energ DENC = -8612.87019234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.43099151
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04345520
eigenvalues EBANDS = -2248.71012992
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.59836115 eV
energy without entropy = 0.55490594 energy(sigma->0) = 0.58387608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.2018073E+01 (-0.1999127E+01)
number of electron 169.9999661 magnetization
augmentation part 54.7606480 magnetization
Broyden mixing:
rms(total) = 0.12157E+02 rms(broyden)= 0.12152E+02
rms(prec ) = 0.12341E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8612.87019234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.43099151
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04296595
eigenvalues EBANDS = -2250.72771363
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.41971181 eV
energy without entropy = -1.46267777 energy(sigma->0) = -1.43403380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.3779725E+02 (-0.1732854E+02)
number of electron 169.9999743 magnetization
augmentation part 50.0322574 magnetization
Broyden mixing:
rms(total) = 0.79768E+01 rms(broyden)= 0.79745E+01
rms(prec ) = 0.85845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
1.5600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8879.01908084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.70418488
PAW double counting = 29222.83120713 -29504.73597488
entropy T*S EENTRO = 0.01711544
eigenvalues EBANDS = -1929.70955351
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.37753472 eV
energy without entropy = 36.36041927 energy(sigma->0) = 36.37182957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1044931E+03 (-0.6688212E+02)
number of electron 169.9999712 magnetization
augmentation part 51.2519450 magnetization
Broyden mixing:
rms(total) = 0.70673E+01 rms(broyden)= 0.70601E+01
rms(prec ) = 0.10159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8761
1.3040 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8853.34883693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.83420117
PAW double counting = 49545.79076543 -49878.00319000
entropy T*S EENTRO = 0.03444747
eigenvalues EBANDS = -2001.71258871
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.11556508 eV
energy without entropy = -68.15001255 energy(sigma->0) = -68.12704757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.9917788E+02 (-0.3489282E+02)
number of electron 169.9999709 magnetization
augmentation part 52.6141983 magnetization
Broyden mixing:
rms(total) = 0.32696E+01 rms(broyden)= 0.32623E+01
rms(prec ) = 0.40125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7977
1.5832 0.4050 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8715.37800952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.82355570
PAW double counting = 49322.68211773 -49660.80167343
entropy T*S EENTRO = -0.03742774
eigenvalues EBANDS = -2033.51587954
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.06231970 eV
energy without entropy = 31.09974744 energy(sigma->0) = 31.07479561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1235201E+02 (-0.9994749E+01)
number of electron 169.9999685 magnetization
augmentation part 52.3881115 magnetization
Broyden mixing:
rms(total) = 0.25824E+01 rms(broyden)= 0.25739E+01
rms(prec ) = 0.30577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
1.8520 0.4472 0.4472 0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8755.07294539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.80622622
PAW double counting = 53612.49260722 -53954.56645723
entropy T*S EENTRO = 0.05604595
eigenvalues EBANDS = -1979.59078198
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.41433130 eV
energy without entropy = 43.35828535 energy(sigma->0) = 43.39564932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.4464769E+01 (-0.1227417E+01)
number of electron 169.9999708 magnetization
augmentation part 51.7520882 magnetization
Broyden mixing:
rms(total) = 0.17719E+01 rms(broyden)= 0.17666E+01
rms(prec ) = 0.21768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
2.1715 0.4982 0.4982 0.4570 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8757.58699250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.13841645
PAW double counting = 58278.48165870 -58624.90174918
entropy T*S EENTRO = -0.02644356
eigenvalues EBANDS = -1969.51542577
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.87910063 eV
energy without entropy = 47.90554419 energy(sigma->0) = 47.88791515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.2305597E+00 (-0.1715829E+01)
number of electron 169.9999720 magnetization
augmentation part 51.1778750 magnetization
Broyden mixing:
rms(total) = 0.18645E+01 rms(broyden)= 0.18579E+01
rms(prec ) = 0.25891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
2.3404 0.6207 0.4970 0.4970 0.3408 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8780.35524370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.08202300
PAW double counting = 63021.84146194 -63373.85816514
entropy T*S EENTRO = 0.03279475
eigenvalues EBANDS = -1942.38396640
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.64854095 eV
energy without entropy = 47.61574621 energy(sigma->0) = 47.63760937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2060791E+01 (-0.1334631E+01)
number of electron 169.9999724 magnetization
augmentation part 51.1235420 magnetization
Broyden mixing:
rms(total) = 0.12116E+01 rms(broyden)= 0.12012E+01
rms(prec ) = 0.14883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
2.4638 0.4938 0.4938 0.5527 0.3579 0.3579 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8777.41107265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.27673263
PAW double counting = 64999.72018217 -65354.82191392
entropy T*S EENTRO = -0.01214539
eigenvalues EBANDS = -1940.33208724
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 49.70933210 eV
energy without entropy = 49.72147748 energy(sigma->0) = 49.71338056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.3123804E+00 (-0.9093340E+00)
number of electron 169.9999713 magnetization
augmentation part 51.2515217 magnetization
Broyden mixing:
rms(total) = 0.10133E+01 rms(broyden)= 0.10061E+01
rms(prec ) = 0.12319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
2.4185 0.5957 0.5957 0.5040 0.5040 0.3138 0.1958 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8778.20222632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.28923127
PAW double counting = 66165.68259188 -66522.16673491
entropy T*S EENTRO = 0.00613651
eigenvalues EBANDS = -1937.87692246
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.02171248 eV
energy without entropy = 50.01557596 energy(sigma->0) = 50.01966697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2866840E+00 (-0.5339864E+00)
number of electron 169.9999702 magnetization
augmentation part 51.1594762 magnetization
Broyden mixing:
rms(total) = 0.84788E+00 rms(broyden)= 0.84260E+00
rms(prec ) = 0.10780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6396
2.3447 0.9094 0.5663 0.5663 0.4890 0.3048 0.3048 0.1561 0.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8775.83138375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.21229574
PAW double counting = 65588.50934926 -65944.14470911
entropy T*S EENTRO = -0.00603793
eigenvalues EBANDS = -1940.72075425
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.30839646 eV
energy without entropy = 50.31443439 energy(sigma->0) = 50.31040911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.3512958E+00 (-0.1509130E+00)
number of electron 169.9999724 magnetization
augmentation part 51.0474792 magnetization
Broyden mixing:
rms(total) = 0.54915E+00 rms(broyden)= 0.54387E+00
rms(prec ) = 0.69304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
2.1794 1.7125 0.6820 0.6820 0.4503 0.4503 0.2845 0.2649 0.1492 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8773.54635290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.11120133
PAW double counting = 65083.47292293 -65438.48199546
entropy T*S EENTRO = -0.01985284
eigenvalues EBANDS = -1943.16586726
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.65969230 eV
energy without entropy = 50.67954514 energy(sigma->0) = 50.66630991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.6679766E-01 (-0.6176664E-01)
number of electron 169.9999714 magnetization
augmentation part 51.1260925 magnetization
Broyden mixing:
rms(total) = 0.34446E+00 rms(broyden)= 0.34282E+00
rms(prec ) = 0.39900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
2.3706 1.6618 1.0163 0.5939 0.4870 0.4870 0.4203 0.2783 0.2783 0.1491
0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8768.79261770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.78098573
PAW double counting = 64829.99383874 -65184.96211359
entropy T*S EENTRO = -0.01060313
eigenvalues EBANDS = -1947.57263658
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.72648996 eV
energy without entropy = 50.73709309 energy(sigma->0) = 50.73002434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.4014305E-01 (-0.1699032E-01)
number of electron 169.9999715 magnetization
augmentation part 51.1351218 magnetization
Broyden mixing:
rms(total) = 0.22971E+00 rms(broyden)= 0.22894E+00
rms(prec ) = 0.27773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
2.7736 1.4038 1.4038 0.6324 0.6324 0.4714 0.4714 0.3073 0.3073 0.2540
0.1489 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8768.18051443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.75171128
PAW double counting = 65220.87970124 -65576.46702599
entropy T*S EENTRO = -0.03195869
eigenvalues EBANDS = -1947.47491691
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.76663301 eV
energy without entropy = 50.79859170 energy(sigma->0) = 50.77728591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.4566466E-02 (-0.2260887E-01)
number of electron 169.9999720 magnetization
augmentation part 51.0513911 magnetization
Broyden mixing:
rms(total) = 0.19219E+00 rms(broyden)= 0.19125E+00
rms(prec ) = 0.27682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.7784 1.5762 1.2518 0.7538 0.5708 0.5708 0.4344 0.4344 0.2871 0.2871
0.2636 0.1490 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7401.55086059
-Hartree energ DENC = -8769.87752472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.85255007
PAW double counting = 65756.13262721 -66112.17224484
entropy T*S EENTRO = -0.02733730
eigenvalues EBANDS = -1945.42650744
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.77119948 eV
energy without entropy = 50.79853678 energy(sigma->0) = 50.78031191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------