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 2023.05.24 00:02:21
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 250
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 = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 0.428 0.546 0.316- 8 2.01 20 2.09 12 2.10 7 2.11 11 2.12 2 3.18
2 0.462 0.530 0.462- 10 1.97 9 2.00 12 2.01 7 2.02 1 3.18
3 0.968 0.018 0.403- 12 2.06 7 2.07 11 2.09 9 2.09 10 2.16 8 2.17
4 0.031 0.040 0.010- 13 2.01 16 2.01 17 2.13 14 2.19 15 2.23 18 2.28
5 0.525 0.533 0.939- 18 1.96 14 1.97 13 2.05 16 2.06 6 3.09
6 0.548 0.555 0.081- 17 1.97 13 2.04 15 2.04 16 2.04 19 2.30 5 3.09
7 0.629 0.747 0.391- 2 2.02 3 2.07 1 2.11
8 0.138 0.855 0.317- 1 2.01 3 2.17
9 0.164 0.821 0.477- 2 2.00 3 2.09
10 0.748 0.236 0.476- 2 1.97 3 2.16
11 0.755 0.256 0.337- 21 1.03 3 2.09 1 2.12
12 0.241 0.354 0.393- 2 2.01 3 2.06 1 2.10
13 0.729 0.337 0.010- 4 2.01 6 2.04 5 2.05
14 0.233 0.240 0.931- 5 1.97 4 2.19
15 0.243 0.254 0.089- 6 2.04 4 2.23
16 0.335 0.744 0.011- 4 2.01 6 2.04 5 2.06
17 0.840 0.849 0.089- 6 1.97 4 2.13
18 0.820 0.820 0.929- 5 1.96 4 2.28
19 0.381 0.473 0.178- 22 1.02 20 1.62 6 2.30
20 0.580 0.375 0.235- 19 1.62 1 2.09
21 0.833 0.152 0.299- 11 1.03
22 0.331 0.285 0.159- 19 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.6020875800
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.8013314300)
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 : 489.2595
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
position of ions in fractional coordinates (direct lattice)
0.427784290 0.546045270 0.316403180
0.461738210 0.530291670 0.461950190
0.968205370 0.017605300 0.402707750
0.031068960 0.040316670 0.010402190
0.524893010 0.533114690 0.939223600
0.548474030 0.554847460 0.080864200
0.628859080 0.747226790 0.390917050
0.137625500 0.854689050 0.317316420
0.164480180 0.820975950 0.476928840
0.748357520 0.235646290 0.475700920
0.755276300 0.256319210 0.337000750
0.241265790 0.353887440 0.393029220
0.729092810 0.337418390 0.010482790
0.233327340 0.239524360 0.931124440
0.243394520 0.253787330 0.088991140
0.334559640 0.744261960 0.010721590
0.840445580 0.849161390 0.088811890
0.820465450 0.819980120 0.929217560
0.380920070 0.473205880 0.178125680
0.579726640 0.374727240 0.234580050
0.832537900 0.152094780 0.299358050
0.331335820 0.284690280 0.158777750
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 0.045868758 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.045868758
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 = 62208
max r-space proj IRMAX = 1451 max aug-charges IRDMAX= 5877
dimension x,y,z NGX = 24 NGY = 24 NGZ = 108
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 216
support grid NGXF= 48 NGYF= 48 NGZF= 216
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.24 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.47 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 35.55*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; 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. = 22.24 150.08
Fermi-wavevector in a.u.,A,eV,Ry = 1.150919 2.174921 18.022471 1.324614
Thomas-Fermi vector in A = 2.287580
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 : 489.26
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
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)
0.42778429 0.54604527 0.31640318
0.46173821 0.53029167 0.46195019
0.96820537 0.01760530 0.40270775
0.03106896 0.04031667 0.01040219
0.52489301 0.53311469 0.93922360
0.54847403 0.55484746 0.08086420
0.62885908 0.74722679 0.39091705
0.13762550 0.85468905 0.31731642
0.16448018 0.82097595 0.47692884
0.74835752 0.23564629 0.47570092
0.75527630 0.25631921 0.33700075
0.24126579 0.35388744 0.39302922
0.72909281 0.33741839 0.01048279
0.23332734 0.23952436 0.93112444
0.24339452 0.25378733 0.08899114
0.33455964 0.74426196 0.01072159
0.84044558 0.84916139 0.08881189
0.82046545 0.81998012 0.92921756
0.38092007 0.47320588 0.17812568
0.57972664 0.37472724 0.23458005
0.83253790 0.15209478 0.29935805
0.33133582 0.28469028 0.15877775
position of ions in cartesian coordinates (Angst):
2.02652968 2.58676388 6.89801059
2.18737857 2.51213482 10.07112920
4.58665025 0.08340106 8.77956513
0.14718205 0.19099095 0.22678159
2.48655991 2.52550823 20.47632499
2.59826957 2.62846223 1.76294723
2.97907525 3.53981506 8.52251217
0.65196915 4.04889280 6.91792044
0.77918702 3.88918474 10.39768371
3.54517163 1.11632010 10.37091342
3.57794776 1.21425330 7.34706504
1.14294119 1.67646035 8.56856029
3.45390950 1.59844202 0.22853878
1.10533461 1.13469156 20.29975252
1.15302556 1.20225910 1.94012534
1.58489935 3.52576986 0.23374494
3.98141763 4.02270678 1.93621745
3.88676636 3.88446722 20.25818000
1.80452122 2.24170402 3.88337699
2.74632162 1.77518411 5.11415742
3.94395682 0.72051404 6.52640406
1.56962724 1.34865472 3.46156635
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8887
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8882
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8882
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8901
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8901
maximum and minimum number of plane-waves per node : 8901 8882
maximum number of plane-waves: 8901
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 35
IXMIN= -8 IYMIN= -8 IZMIN= -35
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 144 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 98052. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3256. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 37258. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 71
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15975 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 1371
Maximum index for augmentation-charges 2777 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.225
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2433800E+04 (-0.6538391E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29504.76645269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.36994493
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02185803
eigenvalues EBANDS = 327.94694697
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2433.80022363 eV
energy without entropy = 2433.82208165 energy(sigma->0) = 2433.80750963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2072109E+04 (-0.2007311E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29504.76645269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.36994493
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01285401
eigenvalues EBANDS = -1744.19630147
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.69168722 eV
energy without entropy = 361.67883321 energy(sigma->0) = 361.68740255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4619633E+03 (-0.4492275E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29504.76645269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.36994493
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00257712
eigenvalues EBANDS = -2206.14933410
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27162230 eV
energy without entropy = -100.27419941 energy(sigma->0) = -100.27248133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4224084E+02 (-0.4141504E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29504.76645269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.36994493
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01251530
eigenvalues EBANDS = -2248.40011439
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.51246441 eV
energy without entropy = -142.52497971 energy(sigma->0) = -142.51663618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1679360E+01 (-0.1669889E+01)
number of electron 170.0000000 magnetization
augmentation part 56.8376799 magnetization
Broyden mixing:
rms(total) = 0.28500E+01 rms(broyden)= 0.28461E+01
rms(prec ) = 0.30785E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29504.76645269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.36994493
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01190329
eigenvalues EBANDS = -2250.07886189
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.19182392 eV
energy without entropy = -144.20372721 energy(sigma->0) = -144.19579168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2273821E+02 (-0.8514548E+01)
number of electron 170.0000003 magnetization
augmentation part 53.9018812 magnetization
Broyden mixing:
rms(total) = 0.11201E+01 rms(broyden)= 0.11175E+01
rms(prec ) = 0.11518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29682.36586970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96074717
PAW double counting = 16348.53688813 -16580.48044614
entropy T*S EENTRO = 0.01672521
eigenvalues EBANDS = -2079.97870183
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45361492 eV
energy without entropy = -121.47034013 energy(sigma->0) = -121.45918999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5122850E-01 (-0.1116398E+01)
number of electron 170.0000000 magnetization
augmentation part 54.0434153 magnetization
Broyden mixing:
rms(total) = 0.68319E+00 rms(broyden)= 0.68307E+00
rms(prec ) = 0.70478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
1.0871 1.5088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29685.38414932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.30347766
PAW double counting = 17707.56259618 -17943.30606043
entropy T*S EENTRO = 0.01746888
eigenvalues EBANDS = -2072.55521863
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.50484342 eV
energy without entropy = -121.52231230 energy(sigma->0) = -121.51066638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.2372394E+00 (-0.1619605E+00)
number of electron 170.0000002 magnetization
augmentation part 54.0621833 magnetization
Broyden mixing:
rms(total) = 0.22812E+00 rms(broyden)= 0.22795E+00
rms(prec ) = 0.24831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.1620 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29683.99305774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.76170529
PAW double counting = 19032.07095642 -19273.44391415
entropy T*S EENTRO = -0.00252471
eigenvalues EBANDS = -2067.51781133
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.26760397 eV
energy without entropy = -121.26507927 energy(sigma->0) = -121.26676240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2557187E-01 (-0.6408114E-01)
number of electron 170.0000000 magnetization
augmentation part 54.0558279 magnetization
Broyden mixing:
rms(total) = 0.10526E+00 rms(broyden)= 0.10507E+00
rms(prec ) = 0.11992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.3156 0.9487 0.9487 0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29697.87440199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.04882954
PAW double counting = 19595.91705339 -19839.30993614
entropy T*S EENTRO = 0.00429594
eigenvalues EBANDS = -2051.88491510
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.24203211 eV
energy without entropy = -121.24632805 energy(sigma->0) = -121.24346409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2416752E-01 (-0.1085502E-01)
number of electron 170.0000000 magnetization
augmentation part 54.0188571 magnetization
Broyden mixing:
rms(total) = 0.46395E-01 rms(broyden)= 0.46357E-01
rms(prec ) = 0.55311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.3338 1.0099 1.0099 0.8015 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29703.14836095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.25656092
PAW double counting = 19698.82211539 -19942.54138023
entropy T*S EENTRO = 0.01491240
eigenvalues EBANDS = -2046.47875437
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21786459 eV
energy without entropy = -121.23277699 energy(sigma->0) = -121.22283539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1900760E-02 (-0.4536098E-02)
number of electron 170.0000001 magnetization
augmentation part 53.9848560 magnetization
Broyden mixing:
rms(total) = 0.43751E-01 rms(broyden)= 0.43622E-01
rms(prec ) = 0.53298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.3089 1.4836 0.9258 0.9258 0.6470 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29708.28195663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.35202069
PAW double counting = 19705.66923026 -19949.63992723
entropy T*S EENTRO = 0.00587759
eigenvalues EBANDS = -2041.18205228
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21976535 eV
energy without entropy = -121.22564294 energy(sigma->0) = -121.22172454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1213684E-02 (-0.1976645E-02)
number of electron 170.0000000 magnetization
augmentation part 54.0024756 magnetization
Broyden mixing:
rms(total) = 0.21322E-01 rms(broyden)= 0.21185E-01
rms(prec ) = 0.29571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
2.2569 2.2569 0.8926 0.8926 0.8900 0.5883 0.5883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29711.79574743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.36456373
PAW double counting = 19699.25532205 -19943.42674059
entropy T*S EENTRO = 0.01374285
eigenvalues EBANDS = -2037.48673452
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21855166 eV
energy without entropy = -121.23229451 energy(sigma->0) = -121.22313261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1501819E-02 (-0.4234271E-03)
number of electron 170.0000000 magnetization
augmentation part 53.9954546 magnetization
Broyden mixing:
rms(total) = 0.99297E-02 rms(broyden)= 0.99204E-02
rms(prec ) = 0.16276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.4768 2.4768 0.9933 0.9933 0.7918 0.7918 0.5840 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29716.26050141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39615119
PAW double counting = 19694.12872925 -19938.47558568
entropy T*S EENTRO = 0.01080091
eigenvalues EBANDS = -2032.87368636
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21704984 eV
energy without entropy = -121.22785076 energy(sigma->0) = -121.22065015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.4775457E-03 (-0.1683390E-03)
number of electron 170.0000000 magnetization
augmentation part 53.9981160 magnetization
Broyden mixing:
rms(total) = 0.64527E-02 rms(broyden)= 0.64352E-02
rms(prec ) = 0.11621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.4611 2.4611 1.0043 1.0043 0.9073 0.9073 0.8252 0.5712 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29720.00937924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39779068
PAW double counting = 19685.90058638 -19930.33549834
entropy T*S EENTRO = 0.01017441
eigenvalues EBANDS = -2029.03728844
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21657230 eV
energy without entropy = -121.22674671 energy(sigma->0) = -121.21996377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) :-0.1767190E-03 (-0.5835972E-04)
number of electron 170.0000000 magnetization
augmentation part 53.9979312 magnetization
Broyden mixing:
rms(total) = 0.46756E-02 rms(broyden)= 0.46717E-02
rms(prec ) = 0.87179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
2.6797 2.5068 1.8865 0.9007 0.9007 0.9334 0.9334 0.5915 0.5915 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29723.49498595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.41362037
PAW double counting = 19683.24295152 -19927.61881006
entropy T*S EENTRO = 0.00993753
eigenvalues EBANDS = -2025.62650468
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21674902 eV
energy without entropy = -121.22668655 energy(sigma->0) = -121.22006153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) :-0.7213391E-03 (-0.5072662E-04)
number of electron 170.0000000 magnetization
augmentation part 53.9976111 magnetization
Broyden mixing:
rms(total) = 0.59679E-02 rms(broyden)= 0.59565E-02
rms(prec ) = 0.80909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
3.2257 2.2752 2.2752 0.9177 0.9177 0.9482 0.9482 0.7853 0.5779 0.5779
0.5199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29727.86954004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.43359243
PAW double counting = 19677.96951220 -19922.29041164
entropy T*S EENTRO = 0.01000909
eigenvalues EBANDS = -2021.32767464
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21747036 eV
energy without entropy = -121.22747945 energy(sigma->0) = -121.22080672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1310
total energy-change (2. order) :-0.5915838E-03 (-0.4083088E-04)
number of electron 170.0000000 magnetization
augmentation part 53.9978395 magnetization
Broyden mixing:
rms(total) = 0.32462E-02 rms(broyden)= 0.32216E-02
rms(prec ) = 0.45780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
3.8250 2.3996 2.1127 1.0788 1.0788 1.0555 0.8247 0.7988 0.7988 0.5766
0.5766 0.4783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29730.07805447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44286694
PAW double counting = 19677.36133861 -19921.66176592
entropy T*S EENTRO = 0.01018215
eigenvalues EBANDS = -2019.14967150
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21806194 eV
energy without entropy = -121.22824409 energy(sigma->0) = -121.22145599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1106
total energy-change (2. order) :-0.6629881E-03 (-0.1336454E-04)
number of electron 170.0000000 magnetization
augmentation part 53.9990607 magnetization
Broyden mixing:
rms(total) = 0.22150E-02 rms(broyden)= 0.22126E-02
rms(prec ) = 0.29163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
4.6611 2.4193 2.4193 1.7858 1.1010 0.9418 0.9418 0.8580 0.8580 0.5773
0.5773 0.6904 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29731.65224509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44511702
PAW double counting = 19677.20867145 -19921.50627873
entropy T*S EENTRO = 0.01037089
eigenvalues EBANDS = -2017.58140271
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21872493 eV
energy without entropy = -121.22909582 energy(sigma->0) = -121.22218189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1010
total energy-change (2. order) :-0.7435209E-03 (-0.7301325E-05)
number of electron 170.0000000 magnetization
augmentation part 53.9986628 magnetization
Broyden mixing:
rms(total) = 0.13195E-02 rms(broyden)= 0.13176E-02
rms(prec ) = 0.16463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
6.5109 2.8783 2.3757 1.9695 0.9967 0.9967 0.9955 0.9955 0.8264 0.8264
0.5775 0.5775 0.7051 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29733.07285432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45045923
PAW double counting = 19679.80587292 -19924.08488985
entropy T*S EENTRO = 0.01030009
eigenvalues EBANDS = -2016.18539877
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21946845 eV
energy without entropy = -121.22976854 energy(sigma->0) = -121.22290181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2840403E-03 (-0.2424884E-05)
number of electron 170.0000000 magnetization
augmentation part 53.9983338 magnetization
Broyden mixing:
rms(total) = 0.63936E-03 rms(broyden)= 0.63574E-03
rms(prec ) = 0.74957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
7.3003 2.9489 2.4153 1.9066 1.3337 0.9462 0.9462 0.9588 0.9588 0.8600
0.8600 0.5776 0.5776 0.7052 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29733.56264306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45080283
PAW double counting = 19680.59210641 -19924.86532404
entropy T*S EENTRO = 0.01025438
eigenvalues EBANDS = -2015.70199126
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21975249 eV
energy without entropy = -121.23000687 energy(sigma->0) = -121.22317062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7607375E-04 (-0.5607960E-06)
number of electron 170.0000000 magnetization
augmentation part 53.9985146 magnetization
Broyden mixing:
rms(total) = 0.32431E-03 rms(broyden)= 0.32411E-03
rms(prec ) = 0.38903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
7.8540 3.0842 2.4328 1.8631 1.8631 0.9953 0.9953 0.9443 0.9443 0.8171
0.8171 0.8422 0.5777 0.5777 0.7087 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29733.63833694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44917558
PAW double counting = 19680.74806675 -19925.02464816
entropy T*S EENTRO = 0.01026831
eigenvalues EBANDS = -2015.62139635
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21982856 eV
energy without entropy = -121.23009688 energy(sigma->0) = -121.22325133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4185271E-04 (-0.2209049E-06)
number of electron 170.0000000 magnetization
augmentation part 53.9985862 magnetization
Broyden mixing:
rms(total) = 0.16990E-03 rms(broyden)= 0.16966E-03
rms(prec ) = 0.21216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
8.2450 3.3138 2.3677 2.1001 2.1001 1.0292 1.0292 1.0470 1.0470 0.8588
0.8588 0.5777 0.5777 0.8432 0.8432 0.7230 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29733.67257861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44838428
PAW double counting = 19680.83865920 -19925.11675814
entropy T*S EENTRO = 0.01025839
eigenvalues EBANDS = -2015.58487778
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21987042 eV
energy without entropy = -121.23012881 energy(sigma->0) = -121.22328988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2441198E-04 (-0.1604783E-06)
number of electron 170.0000000 magnetization
augmentation part 53.9986121 magnetization
Broyden mixing:
rms(total) = 0.81410E-04 rms(broyden)= 0.81325E-04
rms(prec ) = 0.10251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
8.3513 3.5667 2.4887 2.4887 1.6800 1.6800 1.0203 1.0203 0.9405 0.9405
0.9086 0.8372 0.8372 0.5777 0.5777 0.7361 0.7361 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29733.67061962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44811280
PAW double counting = 19680.81542915 -19925.09593850
entropy T*S EENTRO = 0.01025962
eigenvalues EBANDS = -2015.58418054
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21989483 eV
energy without entropy = -121.23015445 energy(sigma->0) = -121.22331470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5562877E-05 (-0.7813027E-07)
number of electron 170.0000000 magnetization
augmentation part 53.9986121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 13408.47546759
-Hartree energ DENC = -29733.66336554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44816422
PAW double counting = 19680.80142562 -19925.08334338
entropy T*S EENTRO = 0.01026195
eigenvalues EBANDS = -2015.59008551
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21990039 eV
energy without entropy = -121.23016234 energy(sigma->0) = -121.22332104
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
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16 -74.6970 17 -73.7637 18 -73.8188 19 -76.8740 20 -76.2012
21 -38.8440 22 -38.8103
E-fermi : -0.1768 XC(G=0): -6.6270 alpha+bet : -6.6879
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 -0.000 0.000 -0.003 -0.002 -0.004 -0.002 0.000 0.055 -0.004 0.000 -0.026 0.010 0.023 0.008
-0.003 0.001 0.002 -0.001 -0.000 -0.098 0.029 0.016 -0.027 -0.004 1.578 0.087 0.082 0.153 -0.070 -0.025
-0.014 0.003 0.003 -0.003 -0.001 -0.010 0.002 0.004 -0.002 0.000 0.087 0.013 -0.006 0.048 0.011 0.001
-0.071 0.080 -0.076 0.050 -0.043 -0.076 0.148 -0.141 0.151 -0.026 0.082 -0.006 3.284 0.248 -1.102 -1.088
0.049 -0.020 0.026 0.009 0.004 0.165 -0.161 0.001 0.129 0.010 0.153 0.048 0.248 3.728 -0.216 -0.100
0.067 0.050 0.062 0.088 -0.027 0.063 0.150 0.100 0.171 0.023 -0.070 0.011 -1.102 -0.216 3.232 0.432
0.042 -0.053 0.046 -0.032 0.027 0.022 -0.049 0.044 -0.050 0.008 -0.025 0.001 -1.088 -0.100 0.432 0.384
-0.032 0.012 -0.017 -0.006 -0.002 -0.054 0.055 -0.005 -0.045 -0.003 -0.102 -0.018 -0.102 -1.267 0.088 0.042
-0.040 -0.032 -0.037 -0.058 0.017 -0.016 -0.050 -0.030 -0.056 -0.011 0.016 -0.003 0.432 0.086 -1.073 -0.172
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 281.11276 281.11276 281.11276
Ewald 21034.59616 20993.09354-28619.23730 -142.77666 -15.06424 51.60067
Hartree 26034.28609 25979.11063-22279.74438 -76.46114 -15.69005 25.53840
E(xc) -852.09827 -851.91515 -851.48840 -0.22896 0.21225 0.14825
Local -50146.67779-50042.52521 47873.27005 210.23326 36.08883 -63.30022
n-local 17.75933 15.80329 11.74427 -2.00049 -3.02599 2.83121
augment 1192.27684 1192.37366 1190.78789 0.64537 0.48782 -1.76640
Kinetic 2424.98446 2419.72397 2384.94647 10.10153 -5.55248 -13.20891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.7604051 -13.2225013 -8.6086292 -0.4871102 -2.5438655 1.8429996
in kB -45.0611746 -43.2997021 -28.1906632 -1.5951389 -8.3303920 6.0352676
external PRESSURE = -38.8505133 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 489.26
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.427E+02 -.510E+02 -.639E+02 -.459E+02 0.542E+02 0.666E+02 0.302E+01 -.308E+01 -.229E+01 0.257E-03 -.297E-03 -.662E-03
-.225E+02 0.883E+01 -.282E+04 0.230E+02 -.973E+01 0.282E+04 -.443E+00 0.890E+00 0.679E+01 0.912E-04 -.125E-03 0.740E-03
-.229E+02 0.407E+02 -.164E+04 0.236E+02 -.411E+02 0.164E+04 -.430E+00 0.109E+00 0.905E+00 -.186E-03 0.237E-03 0.245E-03
0.203E+01 0.775E+00 0.149E+04 -.224E+01 -.120E+01 -.149E+04 0.286E+00 0.412E+00 -.223E+01 -.794E-04 -.115E-04 -.199E-02
0.105E+02 0.413E+01 0.284E+04 -.966E+01 -.336E+01 -.284E+04 -.861E+00 -.669E+00 -.444E+01 0.607E-04 -.630E-05 0.109E-03
-.560E+02 -.397E+02 0.186E+03 0.568E+02 0.408E+02 -.191E+03 -.108E+01 -.113E+01 0.546E+01 -.142E-03 -.115E-03 -.767E-03
-.432E+02 -.737E+02 -.568E+03 0.423E+02 0.800E+02 0.564E+03 0.141E+01 -.587E+01 0.440E+01 -.133E-04 -.399E-04 0.240E-03
0.675E+02 -.695E+02 0.515E+02 -.772E+02 0.805E+02 -.636E+02 0.986E+01 -.112E+02 0.121E+02 -.815E-04 0.107E-03 -.150E-03
0.528E+02 -.507E+02 -.131E+04 -.624E+02 0.601E+02 0.133E+04 0.984E+01 -.961E+01 -.196E+02 0.346E-04 -.422E-04 -.929E-04
-.542E+02 0.572E+02 -.129E+04 0.652E+02 -.687E+02 0.131E+04 -.111E+02 0.117E+02 -.171E+02 -.796E-04 0.772E-04 -.224E-03
-.323E+02 0.164E+02 -.147E+03 0.257E+02 -.265E+01 0.166E+03 0.720E+01 -.146E+02 -.211E+02 0.136E-03 -.170E-03 -.129E-03
0.642E+02 0.445E+02 -.599E+03 -.705E+02 -.442E+02 0.596E+03 0.605E+01 -.802E+00 0.291E+01 0.236E-04 0.280E-04 0.227E-03
-.503E+02 0.571E+02 0.636E+03 0.507E+02 -.595E+02 -.636E+03 -.232E+00 0.230E+01 0.120E+00 -.215E-04 0.496E-04 -.783E-03
0.694E+02 0.696E+02 0.126E+04 -.818E+02 -.823E+02 -.128E+04 0.124E+02 0.128E+02 0.155E+02 0.154E-03 0.163E-03 0.113E-02
0.899E+02 0.914E+02 0.410E+02 -.998E+02 -.100E+03 -.332E+02 0.101E+02 0.875E+01 -.865E+01 -.574E-04 -.133E-04 -.394E-03
0.520E+02 -.528E+02 0.634E+03 -.532E+02 0.544E+02 -.635E+03 0.119E+01 -.157E+01 0.106E+00 0.222E-04 -.444E-04 -.760E-03
-.683E+02 -.692E+02 -.449E+02 0.800E+02 0.810E+02 0.617E+02 -.120E+02 -.120E+02 -.169E+02 0.708E-04 0.790E-04 -.545E-03
-.807E+02 -.770E+02 0.126E+04 0.946E+02 0.899E+02 -.128E+04 -.139E+02 -.128E+02 0.140E+02 -.224E-03 -.207E-03 0.120E-02
0.105E+03 -.763E+02 -.460E+02 -.117E+03 0.107E+03 0.504E+02 0.130E+02 -.305E+02 -.236E+01 0.600E-05 -.428E-04 -.942E-04
-.137E+03 0.991E+02 0.926E+02 0.157E+03 -.114E+03 -.920E+02 -.222E+02 0.158E+02 -.148E+01 0.123E-03 -.138E-03 -.304E-03
-.272E+02 0.365E+02 0.672E+02 0.290E+02 -.391E+02 -.717E+02 -.249E+01 0.330E+01 0.550E+01 -.331E-04 0.454E-04 0.374E-04
0.263E+02 0.754E+02 -.396E+01 -.287E+02 -.819E+02 0.982E+00 0.174E+01 0.616E+01 0.277E+01 0.228E-04 0.563E-04 0.334E-04
-----------------------------------------------------------------------------------------------
-.114E+02 0.417E+02 0.255E+02 -.213E-13 -.853E-13 -.888E-15 0.114E+02 -.417E+02 -.255E+02 0.850E-04 -.410E-03 -.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.02653 2.58676 6.89801 -0.130245 0.105928 0.382172
2.18738 2.51213 10.07113 0.060359 -0.018734 -0.021209
4.58665 0.08340 8.77957 0.198456 -0.280983 0.233693
0.14718 0.19099 0.22678 0.080921 -0.011407 0.201069
2.48656 2.52551 20.47632 -0.010916 0.101011 0.170403
2.59827 2.62846 1.76295 -0.265850 0.009462 0.552455
2.97908 3.53982 8.52251 0.563873 0.385086 -0.048425
0.65197 4.04889 6.91792 0.167978 -0.225799 -0.031543
0.77919 3.88918 10.39768 0.201983 -0.209545 0.360465
3.54517 1.11632 10.37091 -0.111012 0.132015 0.298750
3.57795 1.21425 7.34707 0.585247 -0.846917 -2.220224
1.14294 1.67646 8.56856 -0.187869 -0.510666 -0.245639
3.45391 1.59844 0.22854 0.179423 -0.102444 -0.184492
1.10533 1.13469 20.29975 0.082421 0.129210 -0.149924
1.15303 1.20226 1.94013 0.185884 -0.155056 -0.823632
1.58490 3.52577 0.23374 -0.042584 0.005847 -0.201118
3.98142 4.02271 1.93622 -0.235492 -0.237840 -0.037761
3.88677 3.88447 20.25818 0.014144 0.062337 -0.091644
1.80452 2.24170 3.88338 1.549713 -0.105677 1.994824
2.74632 1.77518 5.11416 -1.615123 1.292717 -0.909031
3.94396 0.72051 6.52640 -0.630946 0.775351 0.983015
1.56963 1.34865 3.46157 -0.640364 -0.293896 -0.212202
-----------------------------------------------------------------------------------
total drift: -0.017365 -0.008676 0.004582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.2199003909 eV
energy without entropy= -121.2301623415 energy(sigma->0) = -121.22332104
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 14.4 %
volume of typ 2: 4.7 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.840 0.815 10.116 11.772
2 0.881 0.898 10.118 11.896
3 0.779 0.830 10.164 11.773
4 0.780 0.797 10.143 11.720
5 0.894 0.875 10.103 11.873
6 0.857 0.869 10.136 11.861
7 1.261 2.859 0.003 4.123
8 1.272 2.770 0.003 4.046
9 1.277 2.764 0.004 4.044
10 1.275 2.763 0.003 4.041
11 1.256 2.896 0.008 4.160
12 1.261 2.865 0.004 4.129
13 1.259 2.878 0.004 4.141
14 1.278 2.754 0.003 4.035
15 1.273 2.776 0.003 4.052
16 1.259 2.875 0.004 4.138
17 1.276 2.769 0.004 4.048
18 1.280 2.743 0.003 4.026
19 1.296 2.742 0.013 4.051
20 1.313 2.641 0.007 3.961
21 0.138 0.005 0.000 0.143
22 0.137 0.006 0.000 0.143
--------------------------------------------------
tot 23.14 44.19 60.85 128.18
total amount of memory used by VASP MPI-rank0 98052. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3256. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 37258. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 137.647
User time (sec): 113.600
System time (sec): 24.047
Elapsed time (sec): 139.869
Maximum memory used (kb): 697144.
Average memory used (kb): N/A
Minor page faults: 272933
Major page faults: 0
Voluntary context switches: 10126