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 0.260 0.010 0.464- 15 1.82 4 2.39 4 2.60
2 0.938 0.424 0.678- 7 1.26 21 1.77 18 2.09 6 2.40 6 3.10
3 0.669 0.704 0.097- 16 0.90 8 2.52
4 0.737 0.005 0.507- 15 2.15 1 2.39 18 2.45 1 2.60
5 0.685 0.424 0.307- 14 2.22 13 2.43 17 2.50
6 0.778 0.838 0.740- 7 1.22 21 1.89 2 2.40 10 2.47 2 3.10
7 0.820 0.596 0.721- 6 1.22 2 1.26
8 0.051 0.043 0.058- 3 2.52
9 0.421 0.156 0.190-
10 0.391 0.624 0.811- 6 2.47
11 0.390 0.228 0.884- 19 1.55
12 0.706 0.034 0.921-
13 0.125 0.159 0.313- 14 1.58 20 1.72 5 2.43
14 0.135 0.457 0.275- 13 1.58 20 1.73 5 2.22
15 0.443 0.676 0.479- 1 1.82 4 2.15
16 0.783 0.770 0.133- 3 0.90
17 0.048 0.513 0.403- 5 2.50
18 0.010 0.053 0.619- 2 2.09 4 2.45
19 0.430 0.455 0.944- 11 1.55
20 0.075 0.801 0.303- 13 1.72 14 1.73
21 0.088 0.766 0.678- 2 1.77 6 1.89
22 0.235 0.827 0.029-
-----------------------------------------------------------------------------
| |
| 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)
0.259800350 0.009774640 0.464336410
0.937798530 0.424428950 0.677638490
0.669448270 0.703661970 0.097424770
0.736894450 0.005097480 0.506743740
0.685366730 0.424003930 0.306898590
0.777927310 0.838214300 0.740287710
0.820459810 0.595806280 0.720800240
0.051176370 0.043040410 0.058492480
0.421178060 0.155657490 0.190282650
0.391370690 0.623654160 0.811382610
0.390262960 0.228478760 0.884203590
0.705926200 0.033619060 0.921179600
0.125077230 0.159197230 0.313243000
0.135325890 0.457022950 0.274783610
0.442643000 0.676240440 0.479026960
0.782640840 0.769648130 0.132524160
0.048367520 0.513429140 0.402674160
0.009963220 0.052601810 0.619444870
0.430327740 0.454968580 0.943935720
0.074900530 0.801033320 0.302879670
0.088067740 0.765680730 0.678347030
0.234812740 0.827119670 0.028880410
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)
0.25980035 0.00977464 0.46433641
0.93779853 0.42442895 0.67763849
0.66944827 0.70366197 0.09742477
0.73689445 0.00509748 0.50674374
0.68536673 0.42400393 0.30689859
0.77792731 0.83821430 0.74028771
0.82045981 0.59580628 0.72080024
0.05117637 0.04304041 0.05849248
0.42117806 0.15565749 0.19028265
0.39137069 0.62365416 0.81138261
0.39026296 0.22847876 0.88420359
0.70592620 0.03361906 0.92117960
0.12507723 0.15919723 0.31324300
0.13532589 0.45702295 0.27478361
0.44264300 0.67624044 0.47902696
0.78264084 0.76964813 0.13252416
0.04836752 0.51342914 0.40267416
0.00996322 0.05260181 0.61944487
0.43032774 0.45496858 0.94393572
0.07490053 0.80103332 0.30287967
0.08806774 0.76568073 0.67834703
0.23481274 0.82711967 0.02888041
position of ions in cartesian coordinates (Angst):
1.23074440 0.04630511 8.53114142
4.44260484 2.01063453 12.45008934
3.17135721 3.33343674 1.78996192
3.49086797 0.02414814 9.31028112
3.24676725 2.00862110 5.63857414
3.68525171 3.97084746 13.60112843
3.88673964 2.82249522 13.24308982
0.24243628 0.20389404 1.07466830
1.99523419 0.73739156 3.49601746
1.85402863 2.95441814 14.90733796
1.84878101 1.08236558 16.24526035
3.34416301 0.15926256 16.92461171
0.59252461 0.75416026 5.75513846
0.64107528 2.16504111 5.04853332
2.09691940 3.20353355 8.80104737
3.70758097 3.64603100 2.43483459
0.22913000 2.43225246 7.39823570
0.04719846 0.24918898 11.38091193
2.03857869 2.15530900 17.34270444
0.35482403 3.79471112 5.56473549
0.41720066 3.62723635 12.46310718
1.11237135 3.91828920 0.53061284
--------------------------------------------------------------------------------------------------------
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 53164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3220. 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 : 1128
total energy-change (2. order) : 0.2432939E+04 (-0.6933326E+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 = -7642.75439581
-Hartree energ DENC = -8457.05197714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.21303919
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00192726
eigenvalues EBANDS = 276.27549704
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2432.93918783 eV
energy without entropy = 2432.93726057 energy(sigma->0) = 2432.93854541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1942554E+04 (-0.1872823E+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 = -7642.75439581
-Hartree energ DENC = -8457.05197714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.21303919
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01810705
eigenvalues EBANDS = -1666.25876843
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.38488805 eV
energy without entropy = 490.40299511 energy(sigma->0) = 490.39092374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.4365544E+03 (-0.4171835E+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 = -7642.75439581
-Hartree energ DENC = -8457.05197714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.21303919
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00311528
eigenvalues EBANDS = -2102.83440645
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.83047236 eV
energy without entropy = 53.82735708 energy(sigma->0) = 53.82943393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.4180120E+02 (-0.4002108E+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 = -7642.75439581
-Hartree energ DENC = -8457.05197714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.21303919
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02814618
eigenvalues EBANDS = -2144.60434862
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12.02926873 eV
energy without entropy = 12.05741491 energy(sigma->0) = 12.03865079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2002609E+01 (-0.1981780E+01)
number of electron 169.9999836 magnetization
augmentation part 54.5708702 magnetization
Broyden mixing:
rms(total) = 0.32379E+02 rms(broyden)= 0.32378E+02
rms(prec ) = 0.32443E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8457.05197714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.21303919
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02202839
eigenvalues EBANDS = -2146.61307530
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.02665984 eV
energy without entropy = 10.04868823 energy(sigma->0) = 10.03400264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.2096200E+02 (-0.1669996E+02)
number of electron 169.9999944 magnetization
augmentation part 50.8758694 magnetization
Broyden mixing:
rms(total) = 0.14991E+02 rms(broyden)= 0.14990E+02
rms(prec ) = 0.15478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
1.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8660.98714245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.30923899
PAW double counting = 76638.81532183 -76908.41780678
entropy T*S EENTRO = -0.01725335
eigenvalues EBANDS = -1914.79979998
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.98865954 eV
energy without entropy = 31.00591290 energy(sigma->0) = 30.99441066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.3122283E+03 (-0.2064822E+03)
number of electron 169.9999788 magnetization
augmentation part 49.4897406 magnetization
Broyden mixing:
rms(total) = 0.13227E+02 rms(broyden)= 0.13222E+02
rms(prec ) = 0.18637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.0521 0.4244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8648.87725272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.93597032
PAW double counting = 180817.99482633 -181139.14994922
entropy T*S EENTRO = -0.00200240
eigenvalues EBANDS = -2181.22737166
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -281.23967808 eV
energy without entropy = -281.23767568 energy(sigma->0) = -281.23901062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.2082049E+03 (-0.1654986E+03)
number of electron 169.9999931 magnetization
augmentation part 52.0815749 magnetization
Broyden mixing:
rms(total) = 0.76621E+01 rms(broyden)= 0.76581E+01
rms(prec ) = 0.93257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8687
1.8024 0.4019 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8599.69137205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 737.65659074
PAW double counting = 231808.31519112 -232143.74563787
entropy T*S EENTRO = -0.00855533
eigenvalues EBANDS = -2001.64712223
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.03480435 eV
energy without entropy = -73.02624902 energy(sigma->0) = -73.03195257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.8872788E+02 (-0.5665255E+02)
number of electron 169.9999876 magnetization
augmentation part 52.9890387 magnetization
Broyden mixing:
rms(total) = 0.78496E+01 rms(broyden)= 0.78467E+01
rms(prec ) = 0.82715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
1.4892 0.5558 0.5558 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8505.71329595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.11893278
PAW double counting = 218440.57464089 -218771.65579370
entropy T*S EENTRO = -0.02440709
eigenvalues EBANDS = -2012.69310733
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.69307089 eV
energy without entropy = 15.71747797 energy(sigma->0) = 15.70120658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2289724E+02 (-0.1508982E+02)
number of electron 169.9999850 magnetization
augmentation part 52.5802055 magnetization
Broyden mixing:
rms(total) = 0.31053E+01 rms(broyden)= 0.30999E+01
rms(prec ) = 0.37743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
1.5657 0.5935 0.5935 0.2553 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8573.63853021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.45666677
PAW double counting = 185523.33962002 -185844.73346650
entropy T*S EENTRO = 0.02356437
eigenvalues EBANDS = -1935.94364110
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.59031463 eV
energy without entropy = 38.56675026 energy(sigma->0) = 38.58245984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.6157431E+01 (-0.2066860E+01)
number of electron 169.9999878 magnetization
augmentation part 51.8283444 magnetization
Broyden mixing:
rms(total) = 0.51704E+01 rms(broyden)= 0.51691E+01
rms(prec ) = 0.54778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
1.6691 0.6126 0.6126 0.2376 0.2376 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8579.50249604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.84135001
PAW double counting = 189453.75349235 -189774.70821130
entropy T*S EENTRO = 0.02972665
eigenvalues EBANDS = -1925.75221726
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.74774569 eV
energy without entropy = 44.71801904 energy(sigma->0) = 44.73783680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2517012E+01 (-0.5285472E+00)
number of electron 169.9999851 magnetization
augmentation part 51.8347782 magnetization
Broyden mixing:
rms(total) = 0.45567E+01 rms(broyden)= 0.45558E+01
rms(prec ) = 0.48007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5832
1.7805 0.6294 0.6294 0.3198 0.3198 0.2845 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8584.06220746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.07857210
PAW double counting = 195606.38858665 -195928.51709105
entropy T*S EENTRO = -0.02284311
eigenvalues EBANDS = -1917.68636119
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.26475722 eV
energy without entropy = 47.28760033 energy(sigma->0) = 47.27237159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1496202E+01 (-0.4138520E+00)
number of electron 169.9999893 magnetization
augmentation part 51.6827112 magnetization
Broyden mixing:
rms(total) = 0.52305E+01 rms(broyden)= 0.52292E+01
rms(prec ) = 0.55573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5673
1.8237 0.5497 0.5497 0.5253 0.5253 0.3045 0.1691 0.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8585.88087894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.47244842
PAW double counting = 205701.70549184 -206025.47155461
entropy T*S EENTRO = -0.03350428
eigenvalues EBANDS = -1913.11714428
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.76095943 eV
energy without entropy = 48.79446371 energy(sigma->0) = 48.77212752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.2432251E+01 (-0.2719197E+00)
number of electron 169.9999889 magnetization
augmentation part 51.7238221 magnetization
Broyden mixing:
rms(total) = 0.30199E+01 rms(broyden)= 0.30189E+01
rms(prec ) = 0.34846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6032
1.8439 0.7855 0.7855 0.5611 0.5611 0.3181 0.3181 0.1550 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8579.77625449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.33513994
PAW double counting = 213877.77876617 -214202.84334464
entropy T*S EENTRO = -0.01536214
eigenvalues EBANDS = -1915.37183533
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.19321079 eV
energy without entropy = 51.20857293 energy(sigma->0) = 51.19833150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4519327E+01 (-0.3129695E+00)
number of electron 169.9999894 magnetization
augmentation part 51.7172279 magnetization
Broyden mixing:
rms(total) = 0.17392E+01 rms(broyden)= 0.17384E+01
rms(prec ) = 0.22404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6097
1.7803 0.9164 0.9164 0.6001 0.6001 0.3620 0.3620 0.3059 0.1556 0.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8574.76493898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.31294050
PAW double counting = 225325.97093173 -225651.93522115
entropy T*S EENTRO = 0.06484283
eigenvalues EBANDS = -1915.02211858
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.71253763 eV
energy without entropy = 55.64769480 energy(sigma->0) = 55.69092335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1113344E+01 (-0.7592110E+00)
number of electron 169.9999890 magnetization
augmentation part 51.6639906 magnetization
Broyden mixing:
rms(total) = 0.24915E+01 rms(broyden)= 0.24859E+01
rms(prec ) = 0.27535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
1.9127 0.9082 0.9082 0.5710 0.5710 0.3823 0.3823 0.3161 0.1538 0.1010
0.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8576.00644598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.40198421
PAW double counting = 228899.74538867 -229225.43914997
entropy T*S EENTRO = 0.03846915
eigenvalues EBANDS = -1913.00046569
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 56.82588166 eV
energy without entropy = 56.78741251 energy(sigma->0) = 56.81305861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.8518416E+00 (-0.1865263E+00)
number of electron 169.9999896 magnetization
augmentation part 51.5982553 magnetization
Broyden mixing:
rms(total) = 0.13341E+01 rms(broyden)= 0.13330E+01
rms(prec ) = 0.14525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5617
1.8994 0.9807 0.9807 0.5458 0.5458 0.4203 0.4203 0.3245 0.1807 0.1807
0.1636 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -7642.75439581
-Hartree energ DENC = -8575.11902943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.48192217
PAW double counting = 233111.57649769 -233438.02855173
entropy T*S EENTRO = -0.05723851
eigenvalues EBANDS = -1912.26197824
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 57.67772322 eV
energy without entropy = 57.73496173 energy(sigma->0) = 57.69680273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------