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 23:11:24
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 0.441 0.867 0.296- 6 2.22 6 2.92
2 0.446 0.699 0.758- 8 2.15 18 2.19
3 0.635 0.465 0.567- 5 2.51 5 3.13
4 0.359 0.706 0.982- 13 0.56 22 1.79 9 2.06 8 2.22 16 2.24 15 2.37
5 0.855 0.887 0.508- 12 2.36 3 2.51 14 2.55 3 3.13
6 0.649 0.287 0.302- 1 2.22 14 2.40 1 2.92
7 0.754 0.404 0.891- 10 1.09
8 0.545 0.758 0.872- 10 1.68 2 2.15 4 2.22
9 0.668 0.011 0.975- 4 2.06
10 0.852 0.610 0.896- 7 1.09 8 1.68
11 0.750 0.250 0.089- 15 1.75
12 0.825 0.525 0.420- 14 1.38 17 1.38 5 2.36
13 0.244 0.702 0.989- 4 0.56
14 0.655 0.294 0.433- 12 1.38 6 2.40 5 2.55
15 0.002 0.424 0.036- 11 1.75 4 2.37
16 0.603 0.793 0.084- 4 2.24
17 0.098 0.434 0.409- 12 1.38
18 0.501 0.242 0.772- 19 1.46 2 2.19
19 0.244 0.198 0.814- 20 1.33 18 1.46
20 0.066 0.058 0.857- 19 1.33
21 0.675 0.062 0.800-
22 0.997 0.700 0.954- 4 1.79
-----------------------------------------------------------------------------
| |
| 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)
0.440599030 0.867453530 0.296384990
0.445644830 0.699045430 0.758385280
0.634917150 0.464934110 0.567259770
0.359051950 0.705761840 0.982153360
0.854872550 0.886719550 0.507546160
0.649116490 0.287396330 0.302319010
0.753657300 0.404160490 0.890581810
0.544792110 0.758244870 0.871833990
0.668478840 0.011495360 0.975064300
0.852145360 0.610440480 0.895999330
0.750062420 0.250270660 0.089404140
0.824880470 0.524560820 0.419747710
0.244052100 0.701705070 0.988709740
0.655381170 0.293977410 0.432681900
0.002463880 0.424169020 0.036172440
0.603307990 0.793152460 0.084239190
0.098005630 0.434127540 0.409056190
0.501383260 0.242442800 0.772452140
0.243620290 0.197926980 0.814367350
0.065956820 0.057932910 0.857450260
0.675303000 0.062239270 0.799572470
0.997072010 0.699838010 0.954087850
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)
0.44059903 0.86745353 0.29638499
0.44564483 0.69904543 0.75838528
0.63491715 0.46493411 0.56725977
0.35905195 0.70576184 0.98215336
0.85487255 0.88671955 0.50754616
0.64911649 0.28739633 0.30231901
0.75365730 0.40416049 0.89058181
0.54479211 0.75824487 0.87183399
0.66847884 0.01149536 0.97506430
0.85214536 0.61044048 0.89599933
0.75006242 0.25027066 0.08940414
0.82488047 0.52456082 0.41974771
0.24405210 0.70170507 0.98870974
0.65538117 0.29397741 0.43268190
0.00246388 0.42416902 0.03617244
0.60330799 0.79315246 0.08423919
0.09800563 0.43412754 0.40905619
0.50138326 0.24244280 0.77245214
0.24362029 0.19792698 0.81436735
0.06595682 0.05793291 0.85745026
0.67530300 0.06223927 0.79957247
0.99707201 0.69983801 0.95408785
position of ions in cartesian coordinates (Angst):
2.08723657 4.10936158 5.44541029
2.11113988 3.31156694 13.93363074
3.00777397 2.20251841 10.42212761
1.70092603 3.34338439 18.04486797
4.04976208 4.20062992 9.32502379
3.07504007 1.36147401 5.55443461
3.57027812 1.91461736 16.36244586
2.58082732 3.59201068 16.01799666
3.16676475 0.05445662 17.91462237
4.03684265 2.89182137 16.46198065
3.55324820 1.18559969 1.64260081
3.90768150 2.48498624 7.71192394
1.15614069 3.32416638 18.16532676
3.10471756 1.39265037 7.94956071
0.01167206 2.00940317 0.66458756
2.85803284 3.75737735 1.54770642
0.46427913 2.05657937 7.51549121
2.37518788 1.14851700 14.19207778
1.15409509 0.93763354 14.96217587
0.31245526 0.27444384 15.75372784
3.19909264 0.29484423 14.69035309
4.72339932 3.31532161 17.52922709
--------------------------------------------------------------------------------------------------------
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 53158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3214. 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 1351
Maximum index for augmentation-charges 930 (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 : 1182
total energy-change (2. order) : 0.2830239E+04 (-0.6999129E+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 = -5894.49480713
-Hartree energ DENC = -9714.28841625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.23456428
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02170666
eigenvalues EBANDS = 176.55382602
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2830.23855755 eV
energy without entropy = 2830.26026421 energy(sigma->0) = 2830.24579311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1970037E+04 (-0.1896734E+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 = -5894.49480713
-Hartree energ DENC = -9714.28841625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.23456428
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00749299
eigenvalues EBANDS = -1793.51237952
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 860.20155166 eV
energy without entropy = 860.19405867 energy(sigma->0) = 860.19905400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4391339E+03 (-0.4171241E+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 = -5894.49480713
-Hartree energ DENC = -9714.28841625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.23456428
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00093496
eigenvalues EBANDS = -2232.63975628
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 421.06761687 eV
energy without entropy = 421.06668191 energy(sigma->0) = 421.06730522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.3807444E+02 (-0.3669871E+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 = -5894.49480713
-Hartree energ DENC = -9714.28841625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.23456428
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00659339
eigenvalues EBANDS = -2270.71984988
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.99318170 eV
energy without entropy = 382.98658831 energy(sigma->0) = 382.99098390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1965789E+01 (-0.1953684E+01)
number of electron 170.0000091 magnetization
augmentation part 55.1259394 magnetization
Broyden mixing:
rms(total) = 0.68800E+02 rms(broyden)= 0.68798E+02
rms(prec ) = 0.68847E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9714.28841625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.23456428
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00028599
eigenvalues EBANDS = -2272.67875979
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.02739241 eV
energy without entropy = 381.02767840 energy(sigma->0) = 381.02748774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3803174E+02 (-0.2690501E+02)
number of electron 169.9999956 magnetization
augmentation part 49.6475100 magnetization
Broyden mixing:
rms(total) = 0.34158E+02 rms(broyden)= 0.34157E+02
rms(prec ) = 0.35189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
1.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9998.47304920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.75023666
PAW double counting = 391638.67826781 -391901.46874715
entropy T*S EENTRO = -0.01723086
eigenvalues EBANDS = -2025.81951723
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.99565000 eV
energy without entropy = 343.01288085 energy(sigma->0) = 343.00139362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1509858E+04 (-0.1619948E+04)
number of electron 170.0000215 magnetization
augmentation part 39.8549134 magnetization
Broyden mixing:
rms(total) = 0.40957E+02 rms(broyden)= 0.40955E+02
rms(prec ) = 0.50642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
2.1571 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9578.07863407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.16855768
PAW double counting = 1259129.86984258 -1259470.91838012
entropy T*S EENTRO = -0.01216783
eigenvalues EBANDS = -3861.23745441
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.86254622 eV
energy without entropy = -1166.85037839 energy(sigma->0) = -1166.85849027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) : 0.1308646E+04 (-0.7357901E+03)
number of electron 170.0000255 magnetization
augmentation part 57.2824812 magnetization
Broyden mixing:
rms(total) = 0.12133E+02 rms(broyden)= 0.12129E+02
rms(prec ) = 0.17959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
2.0745 0.3975 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9362.20664172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 721.60642016
PAW double counting = 1901952.99942000 -1902289.62876501
entropy T*S EENTRO = 0.00152903
eigenvalues EBANDS = -2755.33419280
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.78345962 eV
energy without entropy = 141.78193059 energy(sigma->0) = 141.78294994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2007739E+03 (-0.3199907E+03)
number of electron 170.0000191 magnetization
augmentation part 56.8093507 magnetization
Broyden mixing:
rms(total) = 0.11111E+02 rms(broyden)= 0.11109E+02
rms(prec ) = 0.12051E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
1.9759 0.4781 0.4781 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9489.65717333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 730.37227808
PAW double counting = 1628566.36755678 -1628898.38375582
entropy T*S EENTRO = 0.01451302
eigenvalues EBANDS = -2440.50178828
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.55732041 eV
energy without entropy = 342.54280739 energy(sigma->0) = 342.55248274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.6110317E+01 (-0.5435533E+02)
number of electron 170.0000151 magnetization
augmentation part 55.1365673 magnetization
Broyden mixing:
rms(total) = 0.67371E+01 rms(broyden)= 0.67355E+01
rms(prec ) = 0.76891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
1.9867 0.5585 0.5585 0.3771 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9611.56811247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 737.56344294
PAW double counting = 1511793.90610631 -1512113.22382778
entropy T*S EENTRO = -0.01680325
eigenvalues EBANDS = -2332.33885806
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 348.66763764 eV
energy without entropy = 348.68444089 energy(sigma->0) = 348.67323873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2159483E+02 (-0.7838241E+01)
number of electron 170.0000139 magnetization
augmentation part 55.3624274 magnetization
Broyden mixing:
rms(total) = 0.47080E+01 rms(broyden)= 0.47064E+01
rms(prec ) = 0.60157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7620
2.0856 0.6992 0.6992 0.4125 0.4125 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9650.75891893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.74194150
PAW double counting = 1497642.43393200 -1497960.89258610
entropy T*S EENTRO = -0.00737371
eigenvalues EBANDS = -2275.60021641
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.26246831 eV
energy without entropy = 370.26984202 energy(sigma->0) = 370.26492621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.2798978E+02 (-0.2902534E+01)
number of electron 170.0000144 magnetization
augmentation part 53.9088270 magnetization
Broyden mixing:
rms(total) = 0.40243E+01 rms(broyden)= 0.40227E+01
rms(prec ) = 0.51989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
2.0855 0.7230 0.7230 0.4031 0.4031 0.2506 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9774.07298429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.10445723
PAW double counting = 1517185.03795040 -1517501.05234339
entropy T*S EENTRO = -0.00179367
eigenvalues EBANDS = -2133.10872502
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.25225123 eV
energy without entropy = 398.25404490 energy(sigma->0) = 398.25284912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.6284187E+01 (-0.6664391E+00)
number of electron 170.0000115 magnetization
augmentation part 53.5915811 magnetization
Broyden mixing:
rms(total) = 0.31837E+01 rms(broyden)= 0.31819E+01
rms(prec ) = 0.41077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.0738 0.6823 0.6823 0.4199 0.4199 0.3067 0.3067 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9792.70839096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.14497590
PAW double counting = 1510230.89681497 -1510546.23672915
entropy T*S EENTRO = -0.02162198
eigenvalues EBANDS = -2109.88430065
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.53643810 eV
energy without entropy = 404.55806008 energy(sigma->0) = 404.54364542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.4736802E+01 (-0.2101836E+01)
number of electron 170.0000141 magnetization
augmentation part 53.7650806 magnetization
Broyden mixing:
rms(total) = 0.35114E+01 rms(broyden)= 0.35100E+01
rms(prec ) = 0.47432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
2.0982 0.7479 0.7479 0.5437 0.5437 0.4213 0.4213 0.3120 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9778.23714931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.22805452
PAW double counting = 1508250.32612874 -1508566.02702709
entropy T*S EENTRO = -0.00028673
eigenvalues EBANDS = -2127.83577365
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.79963645 eV
energy without entropy = 399.79992318 energy(sigma->0) = 399.79973203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3480101E+01 (-0.2366719E+00)
number of electron 170.0000138 magnetization
augmentation part 53.8537923 magnetization
Broyden mixing:
rms(total) = 0.36257E+01 rms(broyden)= 0.36255E+01
rms(prec ) = 0.47803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
2.0819 1.0611 1.0611 0.6328 0.6328 0.4153 0.4153 0.3809 0.3809 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9788.50911537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.55392768
PAW double counting = 1528138.84299174 -1528454.37635905
entropy T*S EENTRO = 0.01175212
eigenvalues EBANDS = -2114.58914989
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.27973718 eV
energy without entropy = 403.26798506 energy(sigma->0) = 403.27581981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1048932E+02 (-0.4489560E+00)
number of electron 170.0000130 magnetization
augmentation part 53.6275166 magnetization
Broyden mixing:
rms(total) = 0.32713E+01 rms(broyden)= 0.32709E+01
rms(prec ) = 0.42923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
2.0707 1.1590 1.1590 0.6533 0.6533 0.3839 0.3839 0.4210 0.4210 0.2945
0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9828.80233864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.33180840
PAW double counting = 1522210.82196118 -1522523.92731201
entropy T*S EENTRO = -0.00809817
eigenvalues EBANDS = -2067.99265493
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.76905579 eV
energy without entropy = 413.77715396 energy(sigma->0) = 413.77175518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5585255E+01 (-0.1961765E+00)
number of electron 170.0000122 magnetization
augmentation part 53.5123676 magnetization
Broyden mixing:
rms(total) = 0.27219E+01 rms(broyden)= 0.27217E+01
rms(prec ) = 0.37413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
2.0714 1.3001 1.3001 0.6731 0.6731 0.4364 0.4364 0.4388 0.4388 0.3006
0.3006 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9842.92676318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.13330340
PAW double counting = 1515673.64773946 -1515985.45634443
entropy T*S EENTRO = 0.00418526
eigenvalues EBANDS = -2050.39349996
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.35431052 eV
energy without entropy = 419.35012526 energy(sigma->0) = 419.35291543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.3790188E+01 (-0.2014681E+00)
number of electron 170.0000092 magnetization
augmentation part 53.2242196 magnetization
Broyden mixing:
rms(total) = 0.21613E+01 rms(broyden)= 0.21598E+01
rms(prec ) = 0.28340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.0876 1.3559 1.3559 0.6782 0.6782 0.4437 0.4437 0.4237 0.4237 0.3135
0.3135 0.2382 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5894.49480713
-Hartree energ DENC = -9851.87460957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.53931026
PAW double counting = 1511981.17960085 -1512291.75316830
entropy T*S EENTRO = 0.02426287
eigenvalues EBANDS = -2039.31658710
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.14449897 eV
energy without entropy = 423.12023610 energy(sigma->0) = 423.13641135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------