vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 23:42:43
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.116 0.325 0.814- 20 1.58 11 1.85 3 1.88 8 2.47 4 2.51 6 2.58 4 3.02
2 0.854 0.155 0.425- 5 1.39 21 1.88 19 2.33 10 2.40
3 0.108 0.136 0.724- 20 0.52 8 1.55 1 1.88 4 2.24 6 2.37 18 2.42 6 2.64 4 3.26
4 0.349 0.761 0.765- 6 1.13 8 1.82 20 1.95 11 2.17 3 2.24 18 2.43 1 2.51 17 2.53
1 3.02 3 3.26
5 0.831 0.338 0.484- 10 1.30 2 1.39 19 2.50
6 0.274 0.666 0.712- 4 1.13 18 1.46 17 1.72 8 1.89 20 2.32 3 2.37 1 2.58 3 2.64
7 0.415 0.596 0.318- 14 0.63 19 1.33 12 1.45 9 1.57
8 0.980 0.867 0.759- 20 1.55 3 1.55 4 1.82 6 1.89 1 2.47
9 0.510 0.508 0.240- 14 0.96 7 1.57
10 0.669 0.559 0.488- 5 1.30 2 2.40
11 0.068 0.676 0.856- 1 1.85 4 2.17
12 0.129 0.592 0.346- 7 1.45
13 0.967 0.723 0.157-
14 0.421 0.563 0.285- 7 0.63 9 0.96
15 0.993 0.701 0.971-
16 0.005 0.232 0.026-
17 0.484 0.635 0.636- 18 1.50 6 1.72 4 2.53
18 0.192 0.754 0.639- 6 1.46 17 1.50 3 2.42 4 2.43
19 0.575 0.508 0.374- 7 1.33 2 2.33 5 2.50
20 0.175 0.127 0.746- 3 0.52 8 1.55 1 1.58 4 1.95 6 2.32
21 0.070 0.924 0.364- 2 1.88
22 0.698 0.202 0.109-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.116066770 0.324669050 0.814176500
0.853649140 0.154530390 0.425186450
0.107735030 0.136447540 0.723899530
0.348672200 0.761400710 0.765213400
0.830667470 0.338148660 0.484088350
0.273891740 0.666116470 0.712357760
0.415023370 0.596182140 0.318388770
0.980223610 0.867228400 0.759389610
0.509694100 0.508293340 0.239925140
0.668677970 0.559342260 0.488035890
0.067506920 0.675963320 0.856040100
0.129156360 0.592002540 0.345958660
0.967260290 0.722554180 0.157003870
0.420709270 0.563327340 0.284937760
0.992514200 0.701244380 0.970620250
0.005422060 0.231865330 0.026349900
0.484133520 0.634589230 0.636272410
0.191870200 0.753991910 0.639050210
0.574566750 0.507829980 0.373715650
0.174569720 0.126791350 0.746493690
0.070082380 0.923818910 0.363832750
0.698059410 0.202007080 0.108831180
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)
0.11606677 0.32466905 0.81417650
0.85364914 0.15453039 0.42518645
0.10773503 0.13644754 0.72389953
0.34867220 0.76140071 0.76521340
0.83066747 0.33814866 0.48408835
0.27389174 0.66611647 0.71235776
0.41502337 0.59618214 0.31838877
0.98022361 0.86722840 0.75938961
0.50969410 0.50829334 0.23992514
0.66867797 0.55934226 0.48803589
0.06750692 0.67596332 0.85604010
0.12915636 0.59200254 0.34595866
0.96726029 0.72255418 0.15700387
0.42070927 0.56332734 0.28493776
0.99251420 0.70124438 0.97062025
0.00542206 0.23186533 0.02634990
0.48413352 0.63458923 0.63627241
0.19187020 0.75399191 0.63905021
0.57456675 0.50782998 0.37371565
0.17456972 0.12679135 0.74649369
0.07008238 0.92381891 0.36383275
0.69805941 0.20200708 0.10883118
position of ions in cartesian coordinates (Angst):
0.54983963 1.53804495 14.95866943
4.04396646 0.73205218 7.81184860
0.51036993 0.64638884 13.30003233
1.65175435 3.60696074 14.05908215
3.93509609 1.60190150 8.89403907
1.29749912 3.15557357 13.08797816
1.96607776 2.82427577 5.84968046
4.64358390 4.10829508 13.95208305
2.41455857 2.40792279 4.40808702
3.16770809 2.64975531 8.96656628
0.31979851 3.20222076 15.72781931
0.61184855 2.80447587 6.35621543
4.58217315 3.42293424 2.88459442
1.99301340 2.66863371 5.23509308
4.70180774 3.32198396 17.83297290
0.02568576 1.09840867 0.48412039
2.29347120 3.00622052 11.69008028
0.90894094 3.57186326 11.74111614
2.72187783 2.40572773 6.86618795
0.82698390 0.60064486 13.71514941
0.33199916 4.37637961 6.68461180
3.30689590 0.95696208 1.99952915
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 53158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3214. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 928 (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 : 1374
total energy-change (2. order) : 0.3280008E+04 (-0.7875211E+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 = 6511.54214520
-Hartree energ DENC = -20893.14076381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.93679928
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00475036
eigenvalues EBANDS = -635.59027060
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3280.00775772 eV
energy without entropy = 3280.00300736 energy(sigma->0) = 3280.00617427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.2079317E+04 (-0.1992652E+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 = 6511.54214520
-Hartree energ DENC = -20893.14076381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.93679928
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00627075
eigenvalues EBANDS = -2714.89640088
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1200.69060633 eV
energy without entropy = 1200.69687708 energy(sigma->0) = 1200.69269658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.4367497E+03 (-0.4204836E+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 = 6511.54214520
-Hartree energ DENC = -20893.14076381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.93679928
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01472953
eigenvalues EBANDS = -3151.66712661
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 763.94088088 eV
energy without entropy = 763.92615135 energy(sigma->0) = 763.93597104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.3895187E+02 (-0.3779030E+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 = 6511.54214520
-Hartree energ DENC = -20893.14076381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.93679928
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03124732
eigenvalues EBANDS = -3190.63551403
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.98901125 eV
energy without entropy = 724.95776393 energy(sigma->0) = 724.97859548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2005152E+01 (-0.1997762E+01)
number of electron 169.9999885 magnetization
augmentation part 57.5091997 magnetization
Broyden mixing:
rms(total) = 0.77141E+02 rms(broyden)= 0.77139E+02
rms(prec ) = 0.77188E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -20893.14076381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.93679928
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03365112
eigenvalues EBANDS = -3192.64306956
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 722.98385952 eV
energy without entropy = 722.95020840 energy(sigma->0) = 722.97264248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1590
total energy-change (2. order) :-0.3691042E+02 (-0.3606458E+02)
number of electron 169.9999979 magnetization
augmentation part 53.3253759 magnetization
Broyden mixing:
rms(total) = 0.41625E+02 rms(broyden)= 0.41625E+02
rms(prec ) = 0.42201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0625
2.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -20967.94248910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.57140643
PAW double counting = 517014.92179970 -517330.55659891
entropy T*S EENTRO = -0.04250380
eigenvalues EBANDS = -3104.26081736
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.07343924 eV
energy without entropy = 686.11594304 energy(sigma->0) = 686.08760717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1261680E+04 (-0.1132402E+04)
number of electron 169.9999896 magnetization
augmentation part 52.4415333 magnetization
Broyden mixing:
rms(total) = 0.30698E+02 rms(broyden)= 0.30695E+02
rms(prec ) = 0.38396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
1.7082 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -22391.80134189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.75631380
PAW double counting = 2025871.39554106 -2026342.79586137
entropy T*S EENTRO = 0.00101166
eigenvalues EBANDS = -2776.54473648
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575.60643093 eV
energy without entropy = -575.60744260 energy(sigma->0) = -575.60676815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) : 0.1333751E+04 (-0.5207521E+03)
number of electron 169.9999888 magnetization
augmentation part 56.7041804 magnetization
Broyden mixing:
rms(total) = 0.74970E+01 rms(broyden)= 0.74947E+01
rms(prec ) = 0.91113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
1.9549 0.5035 0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -20877.71194270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.72822898
PAW double counting = 1642964.66112261 -1643383.34616267
entropy T*S EENTRO = -0.00705866
eigenvalues EBANDS = -2996.56252891
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 758.14430093 eV
energy without entropy = 758.15135960 energy(sigma->0) = 758.14665382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2208883E+02 (-0.1319810E+03)
number of electron 169.9999887 magnetization
augmentation part 56.9707119 magnetization
Broyden mixing:
rms(total) = 0.58064E+01 rms(broyden)= 0.58044E+01
rms(prec ) = 0.66277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
1.9804 0.5967 0.5967 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -20948.15859315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.36763462
PAW double counting = 1804823.72290350 -1805257.48858338
entropy T*S EENTRO = 0.01415428
eigenvalues EBANDS = -2939.78468444
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.05547373 eV
energy without entropy = 736.04131945 energy(sigma->0) = 736.05075564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.2215755E+02 (-0.1233999E+02)
number of electron 169.9999872 magnetization
augmentation part 56.0203730 magnetization
Broyden mixing:
rms(total) = 0.36963E+01 rms(broyden)= 0.36951E+01
rms(prec ) = 0.51505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
2.2164 0.7722 0.7722 0.4371 0.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21023.55858170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.93526900
PAW double counting = 1796485.70265855 -1796917.12016805
entropy T*S EENTRO = 0.01963803
eigenvalues EBANDS = -2851.14843480
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 758.21302332 eV
energy without entropy = 758.19338528 energy(sigma->0) = 758.20647731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.2688996E+02 (-0.1001207E+02)
number of electron 169.9999911 magnetization
augmentation part 54.3058960 magnetization
Broyden mixing:
rms(total) = 0.23119E+01 rms(broyden)= 0.23066E+01
rms(prec ) = 0.29932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
2.2627 0.7350 0.7350 0.5066 0.5066 0.3312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21080.88941312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.89002869
PAW double counting = 1949280.50596535 -1949716.99581352
entropy T*S EENTRO = -0.05826469
eigenvalues EBANDS = -2769.73215952
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.10298548 eV
energy without entropy = 785.16125016 energy(sigma->0) = 785.12240704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.3887255E+01 (-0.3006438E+01)
number of electron 169.9999920 magnetization
augmentation part 53.4412197 magnetization
Broyden mixing:
rms(total) = 0.38352E+01 rms(broyden)= 0.38325E+01
rms(prec ) = 0.47510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
2.3172 0.9998 0.6624 0.6624 0.3999 0.3999 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21049.95533001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.75500626
PAW double counting = 1970022.59340140 -1970461.65360118
entropy T*S EENTRO = 0.00266308
eigenvalues EBANDS = -2802.90905092
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 781.21573093 eV
energy without entropy = 781.21306785 energy(sigma->0) = 781.21484323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.7648687E+01 (-0.2588268E+01)
number of electron 169.9999887 magnetization
augmentation part 53.6278749 magnetization
Broyden mixing:
rms(total) = 0.26866E+01 rms(broyden)= 0.26830E+01
rms(prec ) = 0.31880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
2.3240 1.0281 0.6534 0.6534 0.3986 0.3986 0.1241 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21053.59792165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.21505479
PAW double counting = 1977746.10152875 -1978187.93693686
entropy T*S EENTRO = -0.03573661
eigenvalues EBANDS = -2788.26421285
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.86441785 eV
energy without entropy = 788.90015446 energy(sigma->0) = 788.87633006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.2106939E+01 (-0.7343703E+00)
number of electron 169.9999914 magnetization
augmentation part 53.7988525 magnetization
Broyden mixing:
rms(total) = 0.19452E+01 rms(broyden)= 0.19440E+01
rms(prec ) = 0.21632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.3504 1.1253 0.6750 0.6750 0.4316 0.4316 0.3192 0.1241 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21051.66184167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.78258355
PAW double counting = 1978522.66917418 -1978964.86336598
entropy T*S EENTRO = -0.04415167
eigenvalues EBANDS = -2787.29368430
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.97135639 eV
energy without entropy = 791.01550806 energy(sigma->0) = 790.98607361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.9491414E+00 (-0.6584011E+00)
number of electron 169.9999883 magnetization
augmentation part 54.2230531 magnetization
Broyden mixing:
rms(total) = 0.99986E+00 rms(broyden)= 0.99714E+00
rms(prec ) = 0.11475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.4339 1.0957 1.0957 0.6964 0.6964 0.4252 0.4252 0.3596 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21043.30802227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.28875738
PAW double counting = 1982620.15228699 -1983063.57987031
entropy T*S EENTRO = 0.00198814
eigenvalues EBANDS = -2792.01728440
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.92049782 eV
energy without entropy = 791.91850968 energy(sigma->0) = 791.91983510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1683820E+01 (-0.1069494E+01)
number of electron 169.9999941 magnetization
augmentation part 53.7886993 magnetization
Broyden mixing:
rms(total) = 0.29938E+01 rms(broyden)= 0.29914E+01
rms(prec ) = 0.37329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.4745 1.5404 0.7194 0.7194 0.7306 0.7306 0.3720 0.3720 0.3329 0.1166
0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21019.48309670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.17102255
PAW double counting = 2003509.08933890 -2003953.22671886
entropy T*S EENTRO = 0.06611045
eigenvalues EBANDS = -2816.76262040
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.23667824 eV
energy without entropy = 790.17056779 energy(sigma->0) = 790.21464142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1017985E+00 (-0.1899164E+01)
number of electron 169.9999881 magnetization
augmentation part 54.7828951 magnetization
Broyden mixing:
rms(total) = 0.14383E+01 rms(broyden)= 0.14329E+01
rms(prec ) = 0.20377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7676
2.4989 1.5268 1.5268 0.7089 0.7089 0.4670 0.4670 0.4616 0.3060 0.3060
0.1165 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21006.36554700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.18754255
PAW double counting = 2005399.10509667 -2005843.13753365
entropy T*S EENTRO = 0.04516220
eigenvalues EBANDS = -2827.87888628
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.33847677 eV
energy without entropy = 790.29331457 energy(sigma->0) = 790.32342271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1545688E+01 (-0.1362184E+01)
number of electron 169.9999917 magnetization
augmentation part 54.1763800 magnetization
Broyden mixing:
rms(total) = 0.17180E+01 rms(broyden)= 0.17136E+01
rms(prec ) = 0.20965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
2.5091 1.6851 1.3214 0.6818 0.6818 0.6383 0.3902 0.3902 0.3706 0.3706
0.2941 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21019.91220909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.17600659
PAW double counting = 2019818.34562044 -2020262.02506111
entropy T*S EENTRO = -0.00999847
eigenvalues EBANDS = -2814.07283595
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.88416470 eV
energy without entropy = 791.89416317 energy(sigma->0) = 791.88749752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.5148311E+00 (-0.9431010E+00)
number of electron 169.9999884 magnetization
augmentation part 54.5582090 magnetization
Broyden mixing:
rms(total) = 0.10097E+01 rms(broyden)= 0.10046E+01
rms(prec ) = 0.13960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
2.6085 1.9504 0.9356 0.9356 0.7102 0.7102 0.5165 0.4223 0.4223 0.3793
0.3793 0.2509 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21017.32034000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.71254140
PAW double counting = 2019895.05078374 -2020339.00742224
entropy T*S EENTRO = 0.04491245
eigenvalues EBANDS = -2815.46412185
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.39899579 eV
energy without entropy = 792.35408334 energy(sigma->0) = 792.38402497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.5079637E+00 (-0.1549446E+00)
number of electron 169.9999902 magnetization
augmentation part 54.2723429 magnetization
Broyden mixing:
rms(total) = 0.86647E+00 rms(broyden)= 0.86407E+00
rms(prec ) = 0.10422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.4461 1.9778 1.2843 0.7183 0.7183 0.6144 0.6144 0.3496 0.3496 0.3894
0.3894 0.3809 0.2505 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21017.39966144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.16780340
PAW double counting = 2022701.87573049 -2023145.69246108
entropy T*S EENTRO = -0.08232684
eigenvalues EBANDS = -2815.34476733
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.90695948 eV
energy without entropy = 792.98928632 energy(sigma->0) = 792.93440176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1138523E+00 (-0.1735240E-01)
number of electron 169.9999897 magnetization
augmentation part 54.2826639 magnetization
Broyden mixing:
rms(total) = 0.36396E+00 rms(broyden)= 0.36324E+00
rms(prec ) = 0.43023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.2686 2.2686 1.3743 0.7329 0.7329 0.5690 0.5690 0.5746 0.3979 0.3979
0.3824 0.3824 0.3574 0.2435 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21018.98214897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.24162248
PAW double counting = 2023548.30323725 -2023991.82851940
entropy T*S EENTRO = -0.05694027
eigenvalues EBANDS = -2814.03908163
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.02081175 eV
energy without entropy = 793.07775202 energy(sigma->0) = 793.03979184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.7278015E-02 (-0.2421571E-02)
number of electron 169.9999899 magnetization
augmentation part 54.2631514 magnetization
Broyden mixing:
rms(total) = 0.41126E+00 rms(broyden)= 0.41122E+00
rms(prec ) = 0.49951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7801
2.4831 2.4831 1.2256 0.9924 0.9924 0.7115 0.7115 0.6413 0.6413 0.3816
0.3816 0.3938 0.3938 0.3531 0.2428 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21019.07933508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.26434170
PAW double counting = 2025501.43600788 -2025944.87344370
entropy T*S EENTRO = -0.07316878
eigenvalues EBANDS = -2814.04351057
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.01353374 eV
energy without entropy = 793.08670251 energy(sigma->0) = 793.03792333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.3104482E-02 (-0.2907893E-01)
number of electron 169.9999904 magnetization
augmentation part 54.1532158 magnetization
Broyden mixing:
rms(total) = 0.35097E+00 rms(broyden)= 0.34797E+00
rms(prec ) = 0.44610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
2.4580 2.4580 1.1376 1.1376 0.7190 0.7190 0.7768 0.7660 0.7660 0.3891
0.3891 0.4140 0.3780 0.3780 0.2986 0.2473 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21022.88449275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.59838310
PAW double counting = 2028383.70903089 -2028826.84290331
entropy T*S EENTRO = -0.06613932
eigenvalues EBANDS = -2810.87988269
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.01663822 eV
energy without entropy = 793.08277754 energy(sigma->0) = 793.03868466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1267160E-01 (-0.2781920E-02)
number of electron 169.9999905 magnetization
augmentation part 54.1317095 magnetization
Broyden mixing:
rms(total) = 0.31883E+00 rms(broyden)= 0.31875E+00
rms(prec ) = 0.42351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
2.7061 2.1591 1.4746 1.4746 0.8978 0.7314 0.7314 0.7235 0.7235 0.3847
0.3847 0.4763 0.4763 0.3998 0.3998 0.3395 0.2439 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21023.82637143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.67782734
PAW double counting = 2028535.00900029 -2028978.19057408
entropy T*S EENTRO = -0.08042152
eigenvalues EBANDS = -2809.94279307
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.02930982 eV
energy without entropy = 793.10973134 energy(sigma->0) = 793.05611699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.4083134E-01 (-0.5189055E-02)
number of electron 169.9999901 magnetization
augmentation part 54.1909057 magnetization
Broyden mixing:
rms(total) = 0.14403E+00 rms(broyden)= 0.14310E+00
rms(prec ) = 0.16737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
2.8842 2.3119 1.5828 1.5828 0.7793 0.7793 0.6949 0.6949 0.6967 0.6786
0.6786 0.3853 0.3853 0.4400 0.3893 0.3893 0.3258 0.2442 0.1163 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6511.54214520
-Hartree energ DENC = -21025.31101291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.66482792
PAW double counting = 2027728.48032753 -2028171.81802095
entropy T*S EENTRO = -0.06549412
eigenvalues EBANDS = -2808.26312859
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.07014116 eV
energy without entropy = 793.13563528 energy(sigma->0) = 793.09197253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------