vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 22:53:21
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 0.410 0.830 0.143- 10 1.76 2 2.06 19 2.29 18 2.52 2 3.33
2 0.062 0.585 0.119- 1 2.06 10 2.29 1 3.33
3 0.081 0.249 0.807- 5 1.62 14 1.87 13 2.19
4 0.346 0.844 0.615- 7 1.68 15 2.21 11 2.52
5 0.878 0.518 0.792- 3 1.62
6 0.853 0.074 0.411- 20 2.08
7 0.306 0.690 0.697- 15 1.65 4 1.68
8 0.384 0.336 0.526- 11 1.46
9 0.836 0.699 0.986- 19 1.35
10 0.303 0.184 0.151- 1 1.76 2 2.29
11 0.630 0.256 0.570- 8 1.46 4 2.52
12 0.075 0.482 0.259- 17 1.72
13 0.258 0.428 0.907- 3 2.19
14 0.358 0.998 0.840- 3 1.87
15 0.593 0.516 0.673- 7 1.65 4 2.21
16 0.937 0.189 0.959-
17 0.939 0.818 0.254- 12 1.72
18 0.600 0.151 0.240- 1 2.52
19 0.624 0.716 0.035- 9 1.35 1 2.29
20 0.794 0.875 0.511- 6 2.08
21 0.463 0.717 0.948-
22 0.094 0.068 0.694-
-----------------------------------------------------------------------------
| |
| 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)
0.410332370 0.830018850 0.142504870
0.062069480 0.584604990 0.119375730
0.081016380 0.248651710 0.807060740
0.345583640 0.844279000 0.615334110
0.877745580 0.518290860 0.792193330
0.853134340 0.074400420 0.411205380
0.306225160 0.689627000 0.696797080
0.384313970 0.335626630 0.525890290
0.836202290 0.698858940 0.985920830
0.303243140 0.184095380 0.151427730
0.630306170 0.256301370 0.569596880
0.074643460 0.482396960 0.258658510
0.257901770 0.427860020 0.906827430
0.358037400 0.998137350 0.839616830
0.592661370 0.515605880 0.672704960
0.936718800 0.189087880 0.958892600
0.938591280 0.817556540 0.254426310
0.600198540 0.151354690 0.240432890
0.623516210 0.716416020 0.034533360
0.794336230 0.874873010 0.510753110
0.463248700 0.717328200 0.948000250
0.093674810 0.067647580 0.694410980
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)
0.41033237 0.83001885 0.14250487
0.06206948 0.58460499 0.11937573
0.08101638 0.24865171 0.80706074
0.34558364 0.84427900 0.61533411
0.87774558 0.51829086 0.79219333
0.85313434 0.07440042 0.41120538
0.30622516 0.68962700 0.69679708
0.38431397 0.33562663 0.52589029
0.83620229 0.69885894 0.98592083
0.30324314 0.18409538 0.15142773
0.63030617 0.25630137 0.56959688
0.07464346 0.48239696 0.25865851
0.25790177 0.42786002 0.90682743
0.35803740 0.99813735 0.83961683
0.59266137 0.51560588 0.67270496
0.93671880 0.18908788 0.95889260
0.93859128 0.81755654 0.25442631
0.60019854 0.15135469 0.24043289
0.62351621 0.71641602 0.03453336
0.79433623 0.87487301 0.51075311
0.46324870 0.71732820 0.94800025
0.09367481 0.06764758 0.69441098
position of ions in cartesian coordinates (Angst):
1.94385523 3.93202340 2.61820778
0.29403989 2.76943168 2.19326164
0.38379647 1.17793029 14.82793328
1.63712301 3.99957758 11.30538592
4.15811780 2.45528374 14.55477793
4.04152771 0.35245488 7.55497776
1.45067126 3.26694930 12.80208552
1.82059904 1.58995397 9.66205608
3.96131602 3.31068349 18.11408679
1.43654463 0.87210952 2.78214534
2.98593051 1.21416879 10.46506677
0.35360622 2.28524465 4.75227073
1.22175032 2.02688844 16.66092273
1.69611983 4.72844612 15.42607851
2.80759693 2.44256427 12.35944678
4.43748987 0.89576034 17.61750361
4.44636031 3.87298607 4.67451353
2.84330254 0.71700803 4.41741578
2.95376464 3.39385612 0.63447314
3.76298519 4.14450966 9.38394431
2.19453417 3.39817736 17.41738107
0.44376287 0.32046485 12.75824628
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 938 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2317210E+04 (-0.6775403E+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 = -8459.37150345
-Hartree energ DENC = -7912.42006133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 728.01090486
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02296004
eigenvalues EBANDS = 440.75871354
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2317.21019086 eV
energy without entropy = 2317.23315091 energy(sigma->0) = 2317.21784421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1939034E+04 (-0.1871880E+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 = -8459.37150345
-Hartree energ DENC = -7912.42006133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 728.01090486
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01106444
eigenvalues EBANDS = -1498.28705069
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.17632224 eV
energy without entropy = 378.18738668 energy(sigma->0) = 378.18001039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.4141854E+03 (-0.3933234E+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 = -8459.37150345
-Hartree energ DENC = -7912.42006133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 728.01090486
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00397900
eigenvalues EBANDS = -1912.47954324
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.00908487 eV
energy without entropy = -36.00510587 energy(sigma->0) = -36.00775853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3909774E+02 (-0.3696969E+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 = -8459.37150345
-Hartree energ DENC = -7912.42006133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 728.01090486
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00592809
eigenvalues EBANDS = -1951.57533450
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.10682523 eV
energy without entropy = -75.10089713 energy(sigma->0) = -75.10484920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.2062691E+01 (-0.2037802E+01)
number of electron 170.0000107 magnetization
augmentation part 54.1938600 magnetization
Broyden mixing:
rms(total) = 0.29391E+01 rms(broyden)= 0.29314E+01
rms(prec ) = 0.34305E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7912.42006133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 728.01090486
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00211782
eigenvalues EBANDS = -1953.64607143
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.16951623 eV
energy without entropy = -77.17163406 energy(sigma->0) = -77.17022218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.1649593E+02 (-0.1352095E+02)
number of electron 169.9999977 magnetization
augmentation part 49.7681828 magnetization
Broyden mixing:
rms(total) = 0.43422E+01 rms(broyden)= 0.43348E+01
rms(prec ) = 0.62707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3693
0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -8012.48418269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.20476684
PAW double counting = 16262.95340582 -16507.15798600
entropy T*S EENTRO = -0.01982976
eigenvalues EBANDS = -1885.63061217
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.66544431 eV
energy without entropy = -93.64561455 energy(sigma->0) = -93.65883439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.2194156E+02 (-0.7522807E+01)
number of electron 170.0000032 magnetization
augmentation part 50.6047177 magnetization
Broyden mixing:
rms(total) = 0.28924E+01 rms(broyden)= 0.28844E+01
rms(prec ) = 0.42603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3495
0.4752 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -8015.22425995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.66571652
PAW double counting = 16852.20823052 -17105.49444702
entropy T*S EENTRO = 0.00889353
eigenvalues EBANDS = -1849.35700706
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.72387983 eV
energy without entropy = -71.73277336 energy(sigma->0) = -71.72684434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.9880902E+01 (-0.3907847E+01)
number of electron 170.0000071 magnetization
augmentation part 51.1528221 magnetization
Broyden mixing:
rms(total) = 0.19417E+01 rms(broyden)= 0.19328E+01
rms(prec ) = 0.26311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
0.5713 0.3089 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7991.20591856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.87318413
PAW double counting = 17376.52336542 -17636.48861446
entropy T*S EENTRO = -0.00625024
eigenvalues EBANDS = -1855.00773767
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.84297774 eV
energy without entropy = -61.83672750 energy(sigma->0) = -61.84089433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) : 0.3840105E+00 (-0.1923764E+01)
number of electron 170.0000053 magnetization
augmentation part 51.3440407 magnetization
Broyden mixing:
rms(total) = 0.18627E+01 rms(broyden)= 0.18555E+01
rms(prec ) = 0.26546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3829
0.7571 0.4489 0.1628 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7974.81587642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.25701591
PAW double counting = 17752.96126530 -18016.60437833
entropy T*S EENTRO = -0.02694573
eigenvalues EBANDS = -1866.69904159
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.45896721 eV
energy without entropy = -61.43202148 energy(sigma->0) = -61.44998530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2982227E+01 (-0.5623701E+00)
number of electron 170.0000047 magnetization
augmentation part 51.4060330 magnetization
Broyden mixing:
rms(total) = 0.80336E+00 rms(broyden)= 0.79567E+00
rms(prec ) = 0.98706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5352
1.4151 0.5756 0.3802 0.1594 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7973.69560049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.90822290
PAW double counting = 18220.04269591 -18487.53185982
entropy T*S EENTRO = -0.05405019
eigenvalues EBANDS = -1860.61514265
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47674069 eV
energy without entropy = -58.42269050 energy(sigma->0) = -58.45872396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3915176E-01 (-0.4250928E+00)
number of electron 170.0000062 magnetization
augmentation part 51.1345712 magnetization
Broyden mixing:
rms(total) = 0.90014E+00 rms(broyden)= 0.89732E+00
rms(prec ) = 0.12037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
1.7051 0.5045 0.5045 0.2814 0.1667 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7967.62892438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.89567974
PAW double counting = 19022.14014943 -19294.81128782
entropy T*S EENTRO = 0.00225247
eigenvalues EBANDS = -1861.50445201
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.43758893 eV
energy without entropy = -58.43984140 energy(sigma->0) = -58.43833975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.5276015E-01 (-0.7641265E+00)
number of electron 170.0000046 magnetization
augmentation part 51.2612149 magnetization
Broyden mixing:
rms(total) = 0.88204E+00 rms(broyden)= 0.87629E+00
rms(prec ) = 0.11522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5622
1.9044 0.6091 0.5118 0.4312 0.1304 0.1742 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7966.21512103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.62620066
PAW double counting = 19442.24857104 -19718.31643894
entropy T*S EENTRO = 0.01961012
eigenvalues EBANDS = -1859.32216457
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.49034908 eV
energy without entropy = -58.50995920 energy(sigma->0) = -58.49688579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3672395E+00 (-0.2250673E+00)
number of electron 170.0000040 magnetization
augmentation part 51.2581841 magnetization
Broyden mixing:
rms(total) = 0.59606E+00 rms(broyden)= 0.59097E+00
rms(prec ) = 0.71273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
2.2558 0.8257 0.4879 0.4879 0.2799 0.1683 0.1683 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7963.79909145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.52157877
PAW double counting = 19654.65236395 -19932.50848384
entropy T*S EENTRO = -0.04025179
eigenvalues EBANDS = -1859.41821883
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.12310954 eV
energy without entropy = -58.08285775 energy(sigma->0) = -58.10969228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.9902730E-01 (-0.1630047E+00)
number of electron 170.0000064 magnetization
augmentation part 51.2122443 magnetization
Broyden mixing:
rms(total) = 0.45099E+00 rms(broyden)= 0.44899E+00
rms(prec ) = 0.63313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5746
2.2514 0.9083 0.5025 0.5025 0.3162 0.2426 0.1597 0.1597 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7963.90993583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.51039677
PAW double counting = 19908.15579417 -20187.98433133
entropy T*S EENTRO = -0.02196042
eigenvalues EBANDS = -1857.24303924
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.02408224 eV
energy without entropy = -58.00212182 energy(sigma->0) = -58.01676210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.5699818E-01 (-0.8785621E-01)
number of electron 170.0000051 magnetization
augmentation part 51.2519650 magnetization
Broyden mixing:
rms(total) = 0.43636E+00 rms(broyden)= 0.43418E+00
rms(prec ) = 0.51820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5455
2.2272 0.7928 0.7928 0.3838 0.3838 0.2813 0.1637 0.1637 0.1309 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.67647053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.46674607
PAW double counting = 19923.66260011 -20203.82957619
entropy T*S EENTRO = -0.02609820
eigenvalues EBANDS = -1858.03327897
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96708406 eV
energy without entropy = -57.94098586 energy(sigma->0) = -57.95838466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.8090872E-01 (-0.1918825E-01)
number of electron 170.0000047 magnetization
augmentation part 51.2633671 magnetization
Broyden mixing:
rms(total) = 0.15627E+00 rms(broyden)= 0.15344E+00
rms(prec ) = 0.18766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
2.2898 0.8353 0.8353 0.4155 0.3884 0.3884 0.2391 0.1647 0.1647 0.1284
0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.89156280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.45595218
PAW double counting = 19928.54592478 -20208.85844409
entropy T*S EENTRO = -0.01491338
eigenvalues EBANDS = -1857.59212568
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88617534 eV
energy without entropy = -57.87126196 energy(sigma->0) = -57.88120422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.1153717E-01 (-0.6556544E-02)
number of electron 170.0000051 magnetization
augmentation part 51.2273041 magnetization
Broyden mixing:
rms(total) = 0.16303E+00 rms(broyden)= 0.16265E+00
rms(prec ) = 0.19671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5542
2.2728 1.0161 0.7823 0.5301 0.5301 0.4080 0.2838 0.2413 0.1635 0.1635
0.1321 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.97977714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.49513647
PAW double counting = 19952.02961023 -20232.51762959
entropy T*S EENTRO = -0.01851537
eigenvalues EBANDS = -1857.37553075
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.89771251 eV
energy without entropy = -57.87919714 energy(sigma->0) = -57.89154072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.4448919E-02 (-0.2498883E-02)
number of electron 170.0000050 magnetization
augmentation part 51.2132964 magnetization
Broyden mixing:
rms(total) = 0.10706E+00 rms(broyden)= 0.10679E+00
rms(prec ) = 0.12605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
2.3948 1.4209 0.8778 0.8778 0.4804 0.4804 0.3097 0.3097 0.2116 0.1637
0.1637 0.1338 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.82194412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.49339006
PAW double counting = 19952.68953273 -20233.28481628
entropy T*S EENTRO = -0.01713169
eigenvalues EBANDS = -1857.42128793
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.89326359 eV
energy without entropy = -57.87613190 energy(sigma->0) = -57.88755303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.7321571E-03 (-0.2323477E-02)
number of electron 170.0000050 magnetization
augmentation part 51.2118641 magnetization
Broyden mixing:
rms(total) = 0.65408E-01 rms(broyden)= 0.65022E-01
rms(prec ) = 0.89809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.3248 1.9129 0.8679 0.8679 0.5732 0.4604 0.4604 0.2970 0.2970 0.2130
0.1637 0.1637 0.1336 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.65620864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.47547265
PAW double counting = 19970.75509945 -20251.72886021
entropy T*S EENTRO = -0.02209751
eigenvalues EBANDS = -1857.18639513
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.89399575 eV
energy without entropy = -57.87189824 energy(sigma->0) = -57.88662991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.3043987E-04 (-0.9628524E-03)
number of electron 170.0000050 magnetization
augmentation part 51.2059592 magnetization
Broyden mixing:
rms(total) = 0.20421E-01 rms(broyden)= 0.19927E-01
rms(prec ) = 0.28260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
2.3700 2.0291 0.8912 0.8912 0.7151 0.4999 0.4751 0.4751 0.2957 0.2957
0.2122 0.1637 0.1637 0.1336 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.62603948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.47354929
PAW double counting = 19961.99774805 -20243.05346220
entropy T*S EENTRO = -0.01485516
eigenvalues EBANDS = -1857.13989946
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.89396531 eV
energy without entropy = -57.87911015 energy(sigma->0) = -57.88901359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.6243840E-03 (-0.2181776E-03)
number of electron 170.0000050 magnetization
augmentation part 51.2007916 magnetization
Broyden mixing:
rms(total) = 0.11474E-01 rms(broyden)= 0.11365E-01
rms(prec ) = 0.13925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
2.3699 2.2036 0.9405 0.9405 0.8438 0.6255 0.4609 0.4609 0.4157 0.2960
0.2960 0.2122 0.1637 0.1637 0.1336 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.78374698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.47754744
PAW double counting = 19961.34320401 -20242.45177065
entropy T*S EENTRO = -0.01544532
eigenvalues EBANDS = -1856.93337184
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.89458969 eV
energy without entropy = -57.87914437 energy(sigma->0) = -57.88944125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.1512032E-03 (-0.3886889E-04)
number of electron 170.0000051 magnetization
augmentation part 51.2013956 magnetization
Broyden mixing:
rms(total) = 0.64037E-02 rms(broyden)= 0.63806E-02
rms(prec ) = 0.73680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
2.3668 2.3668 1.2724 0.9446 0.9446 0.7419 0.4723 0.4723 0.4412 0.4067
0.2961 0.2961 0.2123 0.1637 0.1637 0.1272 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.86412318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.47548824
PAW double counting = 19958.98630292 -20240.13312253
entropy T*S EENTRO = -0.01603044
eigenvalues EBANDS = -1856.81224954
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.89474090 eV
energy without entropy = -57.87871045 energy(sigma->0) = -57.88939742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.8162588E-04 (-0.1474079E-04)
number of electron 170.0000051 magnetization
augmentation part 51.2015846 magnetization
Broyden mixing:
rms(total) = 0.55062E-02 rms(broyden)= 0.54884E-02
rms(prec ) = 0.67188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.3939 2.3939 1.7391 0.8947 0.8947 0.8203 0.4706 0.4706 0.4804 0.4804
0.3325 0.2959 0.2959 0.2123 0.1637 0.1637 0.1272 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8459.37150345
-Hartree energ DENC = -7962.97527532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.47596520
PAW double counting = 19955.90766853 -20237.07453692
entropy T*S EENTRO = -0.01557424
eigenvalues EBANDS = -1856.68206342
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.89482252 eV
energy without entropy = -57.87924829 energy(sigma->0) = -57.88963111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------