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 22:59:41
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 0.980 0.786 0.848- 13 1.75 10 2.02 18 2.11 4 3.22 5 3.34 5 3.37 2 3.38
2 0.712 0.219 0.977- 5 1.85 4 1.98 4 3.19 1 3.38
3 0.479 0.019 0.728- 10 2.21 6 3.37
4 0.074 0.046 0.008- 2 1.98 5 2.49 2 3.19 1 3.22
5 0.396 0.282 0.920- 18 1.70 2 1.85 10 1.86 4 2.49 1 3.34 1 3.37
6 0.336 0.725 0.565- 19 1.56 16 2.09 12 2.10 7 2.14 3 3.37
7 0.652 0.497 0.624- 16 1.01 8 1.41 6 2.14
8 0.836 0.263 0.619- 7 1.41 16 1.63
9 0.433 0.362 0.146-
10 0.307 0.058 0.840- 5 1.86 1 2.02 3 2.21
11 0.754 0.610 0.126- 17 1.30
12 0.029 0.432 0.533- 16 1.66 6 2.10
13 0.025 0.431 0.825- 18 1.48 1 1.75
14 0.529 0.552 0.299- 20 1.05
15 0.922 0.210 0.157-
16 0.737 0.542 0.574- 7 1.01 8 1.63 12 1.66 6 2.09
17 0.855 0.769 0.177- 11 1.30
18 0.317 0.495 0.848- 13 1.48 5 1.70 1 2.11
19 0.263 0.035 0.587- 6 1.56
20 0.316 0.545 0.313- 14 1.05
21 0.413 0.151 0.446-
22 0.347 0.309 0.069-
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)
0.979793690 0.786105330 0.848069400
0.712467590 0.218636170 0.976806020
0.478954330 0.019393040 0.728173800
0.073853200 0.045973910 0.007944390
0.396243320 0.282133190 0.919879770
0.336248250 0.725019710 0.565068740
0.652390160 0.496816660 0.623608710
0.836289910 0.262685990 0.619391500
0.433231110 0.361501750 0.146144140
0.307447470 0.057684870 0.839836120
0.754075430 0.610321360 0.125899170
0.029318160 0.432431620 0.532690170
0.025292580 0.430661070 0.825246150
0.528621130 0.552088410 0.298667030
0.921575800 0.209667520 0.157038840
0.737089400 0.541980840 0.574313120
0.855027740 0.769428180 0.177281130
0.316524400 0.494830510 0.848399790
0.262723340 0.035288230 0.587170060
0.315552930 0.545230170 0.313391850
0.412813400 0.151116050 0.445944160
0.346808890 0.309440350 0.069079400
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)
0.97979369 0.78610533 0.84806940
0.71246759 0.21863617 0.97680602
0.47895433 0.01939304 0.72817380
0.07385320 0.04597391 0.00794439
0.39624332 0.28213319 0.91987977
0.33624825 0.72501971 0.56506874
0.65239016 0.49681666 0.62360871
0.83628991 0.26268599 0.61939150
0.43323111 0.36150175 0.14614414
0.30744747 0.05768487 0.83983612
0.75407543 0.61032136 0.12589917
0.02931816 0.43243162 0.53269017
0.02529258 0.43066107 0.82524615
0.52862113 0.55208841 0.29866703
0.92157580 0.20966752 0.15703884
0.73708940 0.54198084 0.57431312
0.85502774 0.76942818 0.17728113
0.31652440 0.49483051 0.84839979
0.26272334 0.03528823 0.58717006
0.31555293 0.54523017 0.31339185
0.41281340 0.15111605 0.44594416
0.34680889 0.30944035 0.06907940
position of ions in cartesian coordinates (Angst):
4.64154725 3.72399320 15.58137555
3.37515134 1.03573857 17.94662257
2.26893598 0.09187007 13.37856247
0.34986255 0.21779082 0.14596037
1.87711159 1.33654110 16.90073024
1.59289875 3.43461412 10.38187234
3.09054833 2.35355466 11.45741316
3.96173110 1.24441446 11.37993138
2.05233274 1.71253140 2.68507121
1.45646168 0.27326880 15.43010747
3.57225891 2.89125707 2.31311523
0.13888804 2.04854534 9.78698865
0.11981778 2.04015777 15.16204945
2.50422102 2.61539186 5.48733766
4.36575339 0.99325165 2.88523692
3.49179150 2.56750957 10.55171712
4.05049726 3.64498903 3.25714365
1.49946154 2.34414573 15.58744573
1.24459140 0.16716987 10.78793459
1.49485943 2.58290253 5.75787325
1.95560854 0.71587753 8.19322503
1.64292735 1.46590249 1.26917924
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 926 (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 : 1146
total energy-change (2. order) : 0.2280094E+04 (-0.6898819E+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 = -1134.54546614
-Hartree energ DENC = -15111.19995281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.84483976
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00595857
eigenvalues EBANDS = 265.73345314
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2280.09392980 eV
energy without entropy = 2280.08797123 energy(sigma->0) = 2280.09194361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1894882E+04 (-0.1824196E+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 = -1134.54546614
-Hartree energ DENC = -15111.19995281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.84483976
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00370490
eigenvalues EBANDS = -1629.14622897
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 385.21199401 eV
energy without entropy = 385.20828911 energy(sigma->0) = 385.21075905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.4178479E+03 (-0.4008845E+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 = -1134.54546614
-Hartree energ DENC = -15111.19995281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.84483976
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00308160
eigenvalues EBANDS = -2046.98738585
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.63594936 eV
energy without entropy = -32.63286777 energy(sigma->0) = -32.63492217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3648701E+02 (-0.3505716E+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 = -1134.54546614
-Hartree energ DENC = -15111.19995281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.84483976
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04690687
eigenvalues EBANDS = -2083.52438784
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.12296288 eV
energy without entropy = -69.16986975 energy(sigma->0) = -69.13859851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.1501458E+01 (-0.1484862E+01)
number of electron 170.0000064 magnetization
augmentation part 53.3058980 magnetization
Broyden mixing:
rms(total) = 0.30150E+01 rms(broyden)= 0.30068E+01
rms(prec ) = 0.34755E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15111.19995281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.84483976
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04930158
eigenvalues EBANDS = -2085.02824028
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.62442061 eV
energy without entropy = -70.67372219 energy(sigma->0) = -70.64085447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.2238567E+02 (-0.1901119E+02)
number of electron 169.9999994 magnetization
augmentation part 50.9198740 magnetization
Broyden mixing:
rms(total) = 0.47001E+01 rms(broyden)= 0.46905E+01
rms(prec ) = 0.66051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15188.04220571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.43536510
PAW double counting = 17194.80397396 -17455.21389726
entropy T*S EENTRO = -0.04736973
eigenvalues EBANDS = -2026.24099089
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.01009358 eV
energy without entropy = -92.96272385 energy(sigma->0) = -92.99430367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2383203E+02 (-0.8557399E+01)
number of electron 170.0000075 magnetization
augmentation part 52.3191372 magnetization
Broyden mixing:
rms(total) = 0.34869E+01 rms(broyden)= 0.34799E+01
rms(prec ) = 0.55938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3184
0.4355 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15203.64636002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.21176402
PAW double counting = 17890.80214039 -18157.95322654
entropy T*S EENTRO = -0.00270419
eigenvalues EBANDS = -1978.88470655
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.17806194 eV
energy without entropy = -69.17535774 energy(sigma->0) = -69.17716054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1423788E+02 (-0.5164735E+01)
number of electron 170.0000026 magnetization
augmentation part 51.7796084 magnetization
Broyden mixing:
rms(total) = 0.17679E+01 rms(broyden)= 0.17480E+01
rms(prec ) = 0.21842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4562
0.9156 0.3066 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15187.59623298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.44930690
PAW double counting = 18482.01149255 -18753.25730258
entropy T*S EENTRO = 0.00364656
eigenvalues EBANDS = -1976.84612568
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.94018429 eV
energy without entropy = -54.94383085 energy(sigma->0) = -54.94139981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.9550979E+00 (-0.2294589E+01)
number of electron 170.0000014 magnetization
augmentation part 52.0023539 magnetization
Broyden mixing:
rms(total) = 0.18133E+01 rms(broyden)= 0.18032E+01
rms(prec ) = 0.21791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5102
1.0980 0.5869 0.1982 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15180.55333386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.05706021
PAW double counting = 19746.16715380 -20025.21609398
entropy T*S EENTRO = -0.03153266
eigenvalues EBANDS = -1974.70337080
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.98508634 eV
energy without entropy = -53.95355368 energy(sigma->0) = -53.97457546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1645190E-01 (-0.4454081E+00)
number of electron 170.0000056 magnetization
augmentation part 51.2860180 magnetization
Broyden mixing:
rms(total) = 0.12414E+01 rms(broyden)= 0.12296E+01
rms(prec ) = 0.16889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5025
1.3112 0.5916 0.2930 0.1419 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15161.20159650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.51348701
PAW double counting = 20278.97150103 -20560.70019743
entropy T*S EENTRO = -0.00766296
eigenvalues EBANDS = -1991.83919655
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.96863445 eV
energy without entropy = -53.96097149 energy(sigma->0) = -53.96608013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.1927656E+01 (-0.3366086E+00)
number of electron 170.0000029 magnetization
augmentation part 51.7862082 magnetization
Broyden mixing:
rms(total) = 0.65923E+00 rms(broyden)= 0.65369E+00
rms(prec ) = 0.75693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
1.6333 0.6024 0.4948 0.2653 0.1445 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15171.51920343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.81397366
PAW double counting = 20943.98252637 -21230.70675622
entropy T*S EENTRO = -0.09147968
eigenvalues EBANDS = -1973.81507013
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.04097849 eV
energy without entropy = -51.94949881 energy(sigma->0) = -52.01048526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.5290222E+00 (-0.5943580E+00)
number of electron 170.0000049 magnetization
augmentation part 51.5053998 magnetization
Broyden mixing:
rms(total) = 0.12660E+01 rms(broyden)= 0.12609E+01
rms(prec ) = 0.16021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
1.9700 0.6864 0.6864 0.3230 0.1874 0.1605 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15161.30755553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.67019906
PAW double counting = 21505.21456247 -21795.32259203
entropy T*S EENTRO = 0.04679248
eigenvalues EBANDS = -1981.16643803
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.57000064 eV
energy without entropy = -52.61679311 energy(sigma->0) = -52.58559813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.6512388E+00 (-0.4598069E+00)
number of electron 170.0000043 magnetization
augmentation part 51.8672167 magnetization
Broyden mixing:
rms(total) = 0.65216E+00 rms(broyden)= 0.64375E+00
rms(prec ) = 0.79354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5932
2.1635 0.7443 0.7443 0.3755 0.2435 0.1884 0.1560 0.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15160.69547146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.58459399
PAW double counting = 21942.72725547 -22235.50008602
entropy T*S EENTRO = -0.08504056
eigenvalues EBANDS = -1978.24504422
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.91876185 eV
energy without entropy = -51.83372129 energy(sigma->0) = -51.89041499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1458297E+00 (-0.9993121E-01)
number of electron 170.0000029 magnetization
augmentation part 51.7202393 magnetization
Broyden mixing:
rms(total) = 0.34466E+00 rms(broyden)= 0.34325E+00
rms(prec ) = 0.42663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6157
2.2236 1.0557 0.6169 0.6169 0.3333 0.2203 0.1876 0.1564 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15159.55889178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.64281662
PAW double counting = 22125.21713871 -22419.01395449
entropy T*S EENTRO = -0.08132266
eigenvalues EBANDS = -1978.27374949
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.77293213 eV
energy without entropy = -51.69160947 energy(sigma->0) = -51.74582458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.4203388E-01 (-0.3266451E-01)
number of electron 170.0000039 magnetization
augmentation part 51.6923423 magnetization
Broyden mixing:
rms(total) = 0.16751E+00 rms(broyden)= 0.16379E+00
rms(prec ) = 0.20336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.2720 1.1802 0.8365 0.5064 0.5064 0.3188 0.2242 0.1847 0.1569 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15157.80226929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.51658373
PAW double counting = 22219.91518590 -22514.61415454
entropy T*S EENTRO = -0.08449126
eigenvalues EBANDS = -1978.95678374
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.73089825 eV
energy without entropy = -51.64640699 energy(sigma->0) = -51.70273450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.1738580E-01 (-0.1835110E-01)
number of electron 170.0000032 magnetization
augmentation part 51.7552156 magnetization
Broyden mixing:
rms(total) = 0.26924E+00 rms(broyden)= 0.26774E+00
rms(prec ) = 0.35324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
2.3134 1.4034 0.7300 0.7300 0.4639 0.4639 0.3208 0.2231 0.1836 0.1572
0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15158.03557382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.50010874
PAW double counting = 22248.55392756 -22543.57824131
entropy T*S EENTRO = -0.07540648
eigenvalues EBANDS = -1978.40812970
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.74828405 eV
energy without entropy = -51.67287757 energy(sigma->0) = -51.72314855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.5266272E-02 (-0.3224873E-01)
number of electron 170.0000042 magnetization
augmentation part 51.6389412 magnetization
Broyden mixing:
rms(total) = 0.26031E+00 rms(broyden)= 0.25720E+00
rms(prec ) = 0.34075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.3097 1.6491 0.8690 0.7140 0.7140 0.4871 0.3115 0.3115 0.2248 0.1304
0.1826 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1134.54546614
-Hartree energ DENC = -15156.74679719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.50526105
PAW double counting = 22255.52324258 -22550.71394187
entropy T*S EENTRO = -0.08201386
eigenvalues EBANDS = -1979.52379944
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.74301777 eV
energy without entropy = -51.66100391 energy(sigma->0) = -51.71567982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------