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 23:06:53
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 0.919 0.525 0.561- 3 2.16 6 3.02
2 0.822 0.671 0.183- 9 0.91 14 2.31 16 2.32
3 0.735 0.437 0.456- 22 1.85 1 2.16 10 2.19 15 2.29 11 2.53 6 2.88 6 3.22
4 0.438 0.397 0.765- 13 1.14 17 1.52 5 2.33
5 0.773 0.396 0.858- 4 2.33 13 2.51
6 0.348 0.891 0.485- 21 1.06 15 1.59 10 2.23 11 2.27 12 2.41 3 2.88 1 3.02 3 3.22
7 0.495 0.118 0.614-
8 0.970 0.897 0.900-
9 0.684 0.605 0.153- 2 0.91
10 0.134 0.239 0.425- 3 2.19 6 2.23
11 0.600 0.002 0.383- 12 0.67 20 1.58 6 2.27 3 2.53
12 0.515 0.931 0.361- 11 0.67 20 0.98 6 2.41
13 0.325 0.563 0.799- 4 1.14 17 1.48 5 2.51
14 0.573 0.641 0.291- 20 0.99 2 2.31
15 0.666 0.986 0.497- 6 1.59 3 2.29
16 0.104 0.412 0.262- 2 2.32
17 0.140 0.466 0.739- 13 1.48 4 1.52
18 0.475 0.858 0.054-
19 0.651 0.442 0.046-
20 0.505 0.806 0.319- 12 0.98 14 0.99 11 1.58
21 0.265 0.996 0.531- 6 1.06
22 0.002 0.522 0.386- 3 1.85
-----------------------------------------------------------------------------
| |
| 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)
0.919020850 0.525003020 0.561007000
0.821521140 0.671494950 0.182928280
0.735356820 0.437073710 0.455532540
0.437795720 0.397219180 0.764974320
0.772738980 0.395689180 0.858166200
0.348418860 0.890780600 0.484829610
0.495139470 0.117624480 0.613616970
0.969535520 0.897182100 0.900166800
0.684283760 0.605202220 0.152796570
0.134405210 0.238541890 0.424644020
0.600181890 0.002091300 0.383459200
0.514745990 0.931219500 0.361031570
0.324742360 0.563275080 0.798958510
0.573422110 0.640800290 0.291127580
0.666258790 0.986292560 0.496820430
0.103640810 0.412062210 0.261623610
0.140477960 0.465808590 0.739320020
0.474836860 0.858026190 0.054401150
0.650673010 0.442475890 0.045790990
0.504584100 0.806177540 0.318592780
0.265478450 0.995644110 0.531374210
0.002420530 0.521861310 0.385733030
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)
0.91902085 0.52500302 0.56100700
0.82152114 0.67149495 0.18292828
0.73535682 0.43707371 0.45553254
0.43779572 0.39721918 0.76497432
0.77273898 0.39568918 0.85816620
0.34841886 0.89078060 0.48482961
0.49513947 0.11762448 0.61361697
0.96953552 0.89718210 0.90016680
0.68428376 0.60520222 0.15279657
0.13440521 0.23854189 0.42464402
0.60018189 0.00209130 0.38345920
0.51474599 0.93121950 0.36103157
0.32474236 0.56327508 0.79895851
0.57342211 0.64080029 0.29112758
0.66625879 0.98629256 0.49682043
0.10364081 0.41206221 0.26162361
0.14047796 0.46580859 0.73932002
0.47483686 0.85802619 0.05440115
0.65067301 0.44247589 0.04579099
0.50458410 0.80617754 0.31859278
0.26547845 0.99564411 0.53137421
0.00242053 0.52186131 0.38573303
position of ions in cartesian coordinates (Angst):
4.35364990 2.48708106 10.30724697
3.89176745 3.18105288 3.36089739
3.48358380 2.07053617 8.36939003
2.07395653 1.88173450 14.05468959
3.66067319 1.87448648 15.76688163
1.65055421 4.21986821 8.90765807
2.34560936 0.55721892 11.27383732
4.59295153 4.25019385 16.53854858
3.24163693 2.86700632 2.80729471
0.63671377 1.13003734 7.80188266
2.84322366 0.00990705 7.04520385
2.43849074 4.41143820 6.63314639
1.53839224 2.66838614 14.67907295
2.71645536 3.03564399 5.34881716
3.15624778 4.67233416 9.12796252
0.49097450 1.95204995 4.80674780
0.66548203 2.20666106 13.58334929
2.24943041 4.06470173 0.99949927
3.08241373 2.09612776 0.84130687
2.39035112 3.81908067 5.85342868
1.25764310 4.71663497 9.76281083
0.01146670 2.47219793 7.08698038
--------------------------------------------------------------------------------------------------------
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 53167. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3223. 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 1362
Maximum index for augmentation-charges 935 (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 : 1260
total energy-change (2. order) : 0.2501216E+04 (-0.7324213E+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 = -3347.50494867
-Hartree energ DENC = -12426.20688065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.61365550
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00570856
eigenvalues EBANDS = 3.06486672
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2501.21608163 eV
energy without entropy = 2501.22179018 energy(sigma->0) = 2501.21798448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1935044E+04 (-0.1853545E+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 = -3347.50494867
-Hartree energ DENC = -12426.20688065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.61365550
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00752674
eigenvalues EBANDS = -1931.97693331
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 566.17246342 eV
energy without entropy = 566.17999016 energy(sigma->0) = 566.17497233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4371687E+03 (-0.4168087E+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 = -3347.50494867
-Hartree energ DENC = -12426.20688065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.61365550
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03169206
eigenvalues EBANDS = -2369.12150571
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.00372569 eV
energy without entropy = 129.03541775 energy(sigma->0) = 129.01428971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.3992959E+02 (-0.3841260E+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 = -3347.50494867
-Hartree energ DENC = -12426.20688065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.61365550
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01661771
eigenvalues EBANDS = -2409.06617065
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.07413511 eV
energy without entropy = 89.09075282 energy(sigma->0) = 89.07967434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1811640E+01 (-0.1800096E+01)
number of electron 170.0000059 magnetization
augmentation part 56.0919018 magnetization
Broyden mixing:
rms(total) = 0.29788E+02 rms(broyden)= 0.29787E+02
rms(prec ) = 0.29897E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12426.20688065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.61365550
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01626423
eigenvalues EBANDS = -2410.87816397
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.26249526 eV
energy without entropy = 87.27875949 energy(sigma->0) = 87.26791667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9437307E+01 (-0.2351858E+02)
number of electron 170.0000008 magnetization
augmentation part 50.6547937 magnetization
Broyden mixing:
rms(total) = 0.15984E+02 rms(broyden)= 0.15982E+02
rms(prec ) = 0.17349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
1.7337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12571.89457384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.86492963
PAW double counting = 69223.13712411 -69501.55458574
entropy T*S EENTRO = 0.01638219
eigenvalues EBANDS = -2243.20502232
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.69980245 eV
energy without entropy = 96.68342026 energy(sigma->0) = 96.69434172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.7002142E+03 (-0.6181665E+03)
number of electron 170.0000095 magnetization
augmentation part 51.2612779 magnetization
Broyden mixing:
rms(total) = 0.10902E+02 rms(broyden)= 0.10896E+02
rms(prec ) = 0.21257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.9375 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -13164.49798816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.48394966
PAW double counting = 159488.31931303 -159837.57682318
entropy T*S EENTRO = -0.00192182
eigenvalues EBANDS = -2267.57650107
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -603.51442313 eV
energy without entropy = -603.51250130 energy(sigma->0) = -603.51378252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) : 0.6564877E+03 (-0.2774557E+03)
number of electron 170.0000085 magnetization
augmentation part 54.8630279 magnetization
Broyden mixing:
rms(total) = 0.81267E+01 rms(broyden)= 0.81240E+01
rms(prec ) = 0.92671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
1.6129 0.4862 0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12454.53625932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.40514015
PAW double counting = 206472.72698846 -206834.18008776
entropy T*S EENTRO = -0.00209462
eigenvalues EBANDS = -2298.77598282
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.97325251 eV
energy without entropy = 52.97534713 energy(sigma->0) = 52.97395072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3777863E+02 (-0.7527302E+02)
number of electron 170.0000047 magnetization
augmentation part 54.8570549 magnetization
Broyden mixing:
rms(total) = 0.43704E+01 rms(broyden)= 0.43677E+01
rms(prec ) = 0.55220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8154
1.7001 0.6032 0.6032 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12489.14697928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.73674726
PAW double counting = 179789.58896194 -180134.85603148
entropy T*S EENTRO = -0.05789912
eigenvalues EBANDS = -2249.84846973
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.75187801 eV
energy without entropy = 90.80977712 energy(sigma->0) = 90.77117771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.1595456E+02 (-0.8788074E+01)
number of electron 170.0000090 magnetization
augmentation part 53.5210746 magnetization
Broyden mixing:
rms(total) = 0.60551E+01 rms(broyden)= 0.60520E+01
rms(prec ) = 0.73087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
1.7843 0.6290 0.6290 0.3520 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12562.51951517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.27376641
PAW double counting = 179139.43696675 -179484.54766015
entropy T*S EENTRO = -0.02020898
eigenvalues EBANDS = -2166.25245653
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.70644076 eV
energy without entropy = 106.72664973 energy(sigma->0) = 106.71317708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1185596E+02 (-0.2520665E+01)
number of electron 170.0000077 magnetization
augmentation part 53.5172371 magnetization
Broyden mixing:
rms(total) = 0.28484E+01 rms(broyden)= 0.28465E+01
rms(prec ) = 0.40699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
1.7587 0.6831 0.6831 0.3520 0.1875 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12579.04230261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.60215183
PAW double counting = 184630.55298518 -184977.09538522
entropy T*S EENTRO = 0.02972639
eigenvalues EBANDS = -2137.82032186
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 118.56240213 eV
energy without entropy = 118.53267574 energy(sigma->0) = 118.55249334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.1198412E+02 (-0.6925944E+00)
number of electron 170.0000076 magnetization
augmentation part 52.9126823 magnetization
Broyden mixing:
rms(total) = 0.33701E+01 rms(broyden)= 0.33697E+01
rms(prec ) = 0.45107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
1.6360 0.7506 0.7506 0.4595 0.4595 0.3490 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12589.68852227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.68826904
PAW double counting = 182495.78408630 -182840.56240984
entropy T*S EENTRO = -0.00982184
eigenvalues EBANDS = -2119.00063160
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.54651821 eV
energy without entropy = 130.55634005 energy(sigma->0) = 130.54979216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1043404E+02 (-0.5148185E+00)
number of electron 170.0000064 magnetization
augmentation part 52.9666286 magnetization
Broyden mixing:
rms(total) = 0.34338E+01 rms(broyden)= 0.34335E+01
rms(prec ) = 0.42567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.0614 0.8913 0.8913 0.5786 0.5786 0.3256 0.3256 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12579.48755358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.15281735
PAW double counting = 179015.96435758 -179359.78535166
entropy T*S EENTRO = 0.01018705
eigenvalues EBANDS = -2120.20945000
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 140.98055517 eV
energy without entropy = 140.97036812 energy(sigma->0) = 140.97715949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) : 0.1393912E+01 (-0.4920945E+00)
number of electron 170.0000041 magnetization
augmentation part 52.0773436 magnetization
Broyden mixing:
rms(total) = 0.30715E+01 rms(broyden)= 0.30650E+01
rms(prec ) = 0.38252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
2.1573 0.8582 0.8582 0.5433 0.5433 0.3600 0.3600 0.1311 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12547.57806163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.94863622
PAW double counting = 192927.83868846 -193274.01072854
entropy T*S EENTRO = 0.00685352
eigenvalues EBANDS = -2149.16646967
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.37446677 eV
energy without entropy = 142.36761325 energy(sigma->0) = 142.37218227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.4632901E+01 (-0.1294034E+01)
number of electron 170.0000036 magnetization
augmentation part 52.2038664 magnetization
Broyden mixing:
rms(total) = 0.17910E+01 rms(broyden)= 0.17832E+01
rms(prec ) = 0.20068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6232
2.1579 0.8455 0.8455 0.5370 0.4644 0.4644 0.3182 0.3182 0.1303 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12542.60192919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.80299540
PAW double counting = 197766.37652499 -198113.92373321
entropy T*S EENTRO = -0.06562762
eigenvalues EBANDS = -2147.91641073
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 147.00736807 eV
energy without entropy = 147.07299569 energy(sigma->0) = 147.02924394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.5609414E+00 (-0.1042255E+01)
number of electron 170.0000033 magnetization
augmentation part 52.5989687 magnetization
Broyden mixing:
rms(total) = 0.25656E+01 rms(broyden)= 0.25627E+01
rms(prec ) = 0.27970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5855
2.1929 0.8600 0.8600 0.4632 0.4632 0.4230 0.3589 0.3589 0.1854 0.1297
0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12539.89193308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.91761523
PAW double counting = 197392.15284530 -197740.05314903
entropy T*S EENTRO = -0.02786298
eigenvalues EBANDS = -2149.98663716
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.44642670 eV
energy without entropy = 146.47428968 energy(sigma->0) = 146.45571436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.3303482E+00 (-0.3943141E-01)
number of electron 170.0000034 magnetization
augmentation part 52.6170668 magnetization
Broyden mixing:
rms(total) = 0.22447E+01 rms(broyden)= 0.22445E+01
rms(prec ) = 0.24780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6319
2.2481 0.9473 0.9473 0.5219 0.5219 0.5613 0.5613 0.4144 0.3278 0.2576
0.1306 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12536.21158669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.82118502
PAW double counting = 200075.11164321 -200423.43115563
entropy T*S EENTRO = -0.01324181
eigenvalues EBANDS = -2152.83561763
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.77677490 eV
energy without entropy = 146.79001670 energy(sigma->0) = 146.78118883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) : 0.4205978E+00 (-0.2461160E-01)
number of electron 170.0000030 magnetization
augmentation part 52.5518826 magnetization
Broyden mixing:
rms(total) = 0.17823E+01 rms(broyden)= 0.17822E+01
rms(prec ) = 0.20140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
2.3897 1.1899 1.1899 0.7830 0.7830 0.5800 0.4823 0.4823 0.3796 0.3183
0.2429 0.1304 0.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12532.19062955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.88365291
PAW double counting = 206099.86409137 -206448.82395488
entropy T*S EENTRO = 0.00044203
eigenvalues EBANDS = -2155.87177760
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 147.19737270 eV
energy without entropy = 147.19693068 energy(sigma->0) = 147.19722536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.5831827E+00 (-0.7741231E-01)
number of electron 170.0000038 magnetization
augmentation part 52.2568373 magnetization
Broyden mixing:
rms(total) = 0.11393E+01 rms(broyden)= 0.11303E+01
rms(prec ) = 0.13151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.6545 1.2124 1.2124 0.8605 0.8605 0.6959 0.4613 0.4613 0.4564 0.2978
0.2978 0.2013 0.1304 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12524.20630553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.03510451
PAW double counting = 214943.43760901 -215292.97802772
entropy T*S EENTRO = 0.00825836
eigenvalues EBANDS = -2162.85163164
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 147.78055542 eV
energy without entropy = 147.77229706 energy(sigma->0) = 147.77780263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.1198349E+01 (-0.2855162E+00)
number of electron 170.0000047 magnetization
augmentation part 51.9970746 magnetization
Broyden mixing:
rms(total) = 0.19192E+01 rms(broyden)= 0.19155E+01
rms(prec ) = 0.25235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
2.6803 1.2050 1.2050 0.8645 0.8645 0.5747 0.5747 0.4410 0.4410 0.3398
0.3398 0.2206 0.1442 0.1305 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12516.62332907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.29105233
PAW double counting = 221836.12643956 -222186.11169723
entropy T*S EENTRO = -0.05005011
eigenvalues EBANDS = -2171.38575730
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.58220661 eV
energy without entropy = 146.63225673 energy(sigma->0) = 146.59888998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.1308627E+01 (-0.1599992E+00)
number of electron 170.0000033 magnetization
augmentation part 52.0546038 magnetization
Broyden mixing:
rms(total) = 0.12408E+01 rms(broyden)= 0.12396E+01
rms(prec ) = 0.16263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
2.6674 1.2091 1.2091 0.8687 0.8687 0.4188 0.4188 0.4618 0.4618 0.4399
0.4399 0.3401 0.2366 0.1450 0.1312 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12519.47490542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.23239713
PAW double counting = 221718.99359305 -222069.32956533
entropy T*S EENTRO = -0.05335662
eigenvalues EBANDS = -2166.81287776
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 147.89083348 eV
energy without entropy = 147.94419010 energy(sigma->0) = 147.90861902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.2393187E+00 (-0.8402382E-01)
number of electron 170.0000042 magnetization
augmentation part 52.1941622 magnetization
Broyden mixing:
rms(total) = 0.11502E+01 rms(broyden)= 0.11485E+01
rms(prec ) = 0.14359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
2.6327 1.2160 1.2160 0.8756 0.8756 0.5792 0.4632 0.4632 0.4637 0.4637
0.3969 0.3242 0.2399 0.1895 0.1305 0.1441 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12519.67082502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.07471588
PAW double counting = 221773.42657491 -222123.92907794
entropy T*S EENTRO = -0.01080850
eigenvalues EBANDS = -2166.09597558
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.13015217 eV
energy without entropy = 148.14096067 energy(sigma->0) = 148.13375500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1473840E+00 (-0.3264141E-01)
number of electron 170.0000036 magnetization
augmentation part 52.2663511 magnetization
Broyden mixing:
rms(total) = 0.77805E+00 rms(broyden)= 0.77727E+00
rms(prec ) = 0.93405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
2.6687 1.3235 1.1334 0.8875 0.8875 0.5016 0.5016 0.4840 0.4840 0.4257
0.4257 0.3167 0.3167 0.3024 0.2317 0.1446 0.1305 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12521.54036466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.04466185
PAW double counting = 221688.95241800 -222039.61433984
entropy T*S EENTRO = -0.03707297
eigenvalues EBANDS = -2163.86331466
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.27753615 eV
energy without entropy = 148.31460912 energy(sigma->0) = 148.28989381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) : 0.2646733E-01 (-0.1176514E-01)
number of electron 170.0000036 magnetization
augmentation part 52.2292959 magnetization
Broyden mixing:
rms(total) = 0.73930E+00 rms(broyden)= 0.73900E+00
rms(prec ) = 0.88982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
2.6469 1.7102 1.1151 0.9829 0.9829 0.7447 0.7447 0.4894 0.4894 0.3935
0.3935 0.3990 0.3990 0.3241 0.3241 0.2255 0.1305 0.1446 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12522.29167830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.09996728
PAW double counting = 221757.78112313 -222108.50491707
entropy T*S EENTRO = -0.05402629
eigenvalues EBANDS = -2163.06201370
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.30400348 eV
energy without entropy = 148.35802976 energy(sigma->0) = 148.32201224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.1053239E+00 (-0.3730823E-01)
number of electron 170.0000026 magnetization
augmentation part 52.2288193 magnetization
Broyden mixing:
rms(total) = 0.35228E+00 rms(broyden)= 0.35005E+00
rms(prec ) = 0.39677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
2.6875 1.7986 1.1175 1.1175 0.9389 0.8059 0.8059 0.6373 0.4868 0.4868
0.4205 0.4205 0.4055 0.3066 0.3066 0.2820 0.2255 0.1305 0.1446 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12524.80967053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.19744750
PAW double counting = 220536.65974336 -220887.11511159
entropy T*S EENTRO = -0.07060909
eigenvalues EBANDS = -2160.78802072
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.40932735 eV
energy without entropy = 148.47993644 energy(sigma->0) = 148.43286371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1668859E-01 (-0.1941040E-01)
number of electron 170.0000028 magnetization
augmentation part 52.3066319 magnetization
Broyden mixing:
rms(total) = 0.31243E+00 rms(broyden)= 0.31063E+00
rms(prec ) = 0.43742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.7004 1.7262 1.1699 1.1699 1.1089 0.8312 0.8312 0.4998 0.4998 0.4363
0.4363 0.4599 0.4599 0.3400 0.3400 0.3276 0.3276 0.2258 0.1305 0.1446
0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12526.19996753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.13684949
PAW double counting = 219974.84867274 -220325.45674817
entropy T*S EENTRO = -0.05870060
eigenvalues EBANDS = -2159.21301558
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.39263876 eV
energy without entropy = 148.45133936 energy(sigma->0) = 148.41220563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1470
total energy-change (2. order) : 0.5223201E-02 (-0.5395466E-02)
number of electron 170.0000026 magnetization
augmentation part 52.3047988 magnetization
Broyden mixing:
rms(total) = 0.23926E+00 rms(broyden)= 0.23857E+00
rms(prec ) = 0.30431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
2.7533 1.7340 1.2346 1.2346 0.9803 0.8359 0.8359 0.5513 0.5513 0.5088
0.5088 0.4165 0.4165 0.3528 0.3528 0.3201 0.3201 0.1305 0.1446 0.2343
0.2226 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12526.63811882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.13899734
PAW double counting = 219716.73154413 -220067.52168325
entropy T*S EENTRO = -0.07673529
eigenvalues EBANDS = -2158.57169058
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.39786196 eV
energy without entropy = 148.47459726 energy(sigma->0) = 148.42344040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.7440230E-02 (-0.5415282E-02)
number of electron 170.0000025 magnetization
augmentation part 52.2711126 magnetization
Broyden mixing:
rms(total) = 0.20357E+00 rms(broyden)= 0.20285E+00
rms(prec ) = 0.25044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.8299 1.3780 1.3780 1.3144 1.3144 0.8758 0.8758 0.6269 0.6269 0.5157
0.5157 0.4193 0.4193 0.3741 0.3741 0.3288 0.3288 0.3246 0.3246 0.2255
0.1305 0.1446 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12526.00617506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.14937697
PAW double counting = 219754.69959526 -220105.47251843
entropy T*S EENTRO = -0.07789941
eigenvalues EBANDS = -2159.22262555
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.40530219 eV
energy without entropy = 148.48320161 energy(sigma->0) = 148.43126867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.5166826E-02 (-0.4438232E-02)
number of electron 170.0000026 magnetization
augmentation part 52.2964759 magnetization
Broyden mixing:
rms(total) = 0.17615E+00 rms(broyden)= 0.17559E+00
rms(prec ) = 0.23142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
2.9512 1.6851 1.6851 1.4320 0.9454 0.9454 0.7684 0.7684 0.8539 0.5188
0.5188 0.4265 0.4265 0.5349 0.3464 0.3464 0.3379 0.3379 0.3258 0.3258
0.2253 0.1305 0.1446 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12527.04514485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.16742549
PAW double counting = 219782.32098644 -220133.17630542
entropy T*S EENTRO = -0.07231700
eigenvalues EBANDS = -2158.11972406
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.41046902 eV
energy without entropy = 148.48278602 energy(sigma->0) = 148.43457469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1847597E-02 (-0.1532834E-02)
number of electron 170.0000027 magnetization
augmentation part 52.3036821 magnetization
Broyden mixing:
rms(total) = 0.12358E+00 rms(broyden)= 0.12343E+00
rms(prec ) = 0.15732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
2.5298 2.5298 1.6292 1.6292 0.9620 0.9620 0.8150 0.8150 0.7317 0.7035
0.7035 0.5180 0.5180 0.4227 0.4227 0.3275 0.3275 0.3333 0.3333 0.3299
0.3299 0.2254 0.1305 0.1446 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12527.50981213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.17081711
PAW double counting = 219523.42810477 -219874.39478744
entropy T*S EENTRO = -0.07659919
eigenvalues EBANDS = -2157.54095493
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.41231662 eV
energy without entropy = 148.48891580 energy(sigma->0) = 148.43784968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.5524782E-03 (-0.3101304E-03)
number of electron 170.0000027 magnetization
augmentation part 52.3116345 magnetization
Broyden mixing:
rms(total) = 0.13871E+00 rms(broyden)= 0.13868E+00
rms(prec ) = 0.16904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
2.5693 2.3242 1.6566 1.6566 0.9642 0.9642 0.9443 0.8141 0.8141 0.7810
0.7810 0.5157 0.5157 0.4230 0.4230 0.5028 0.3331 0.3331 0.3319 0.3319
0.3290 0.3290 0.2254 0.1305 0.1446 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12527.47633882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.16360703
PAW double counting = 218973.39842314 -219324.28744355
entropy T*S EENTRO = -0.07456668
eigenvalues EBANDS = -2157.64636045
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.41286910 eV
energy without entropy = 148.48743577 energy(sigma->0) = 148.43772466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4792659E-04 (-0.1874460E-02)
number of electron 170.0000027 magnetization
augmentation part 52.2922621 magnetization
Broyden mixing:
rms(total) = 0.13405E+00 rms(broyden)= 0.13374E+00
rms(prec ) = 0.16051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
2.6735 2.1275 1.6516 1.6516 1.4051 0.9393 0.9393 0.7924 0.7924 0.8238
0.8238 0.5179 0.5179 0.4238 0.4238 0.4911 0.3426 0.3426 0.3354 0.3354
0.3247 0.3247 0.1305 0.1446 0.1167 0.2258 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12527.24399201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.17268105
PAW double counting = 219103.69941360 -219454.58163064
entropy T*S EENTRO = -0.08090547
eigenvalues EBANDS = -2157.88829379
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.41282117 eV
energy without entropy = 148.49372664 energy(sigma->0) = 148.43978966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.3363992E-02 (-0.7413968E-03)
number of electron 170.0000027 magnetization
augmentation part 52.3031088 magnetization
Broyden mixing:
rms(total) = 0.79500E-01 rms(broyden)= 0.79363E-01
rms(prec ) = 0.93744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7683
2.8759 1.9693 1.9693 1.7591 1.7591 0.9482 0.9482 0.7887 0.7887 0.8234
0.7729 0.7729 0.5965 0.5188 0.5188 0.4237 0.4237 0.3360 0.3360 0.3361
0.3361 0.3262 0.3262 0.1305 0.1446 0.2254 0.1167 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12527.32552360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.17098439
PAW double counting = 219160.02035854 -219510.92275543
entropy T*S EENTRO = -0.07682826
eigenvalues EBANDS = -2157.78559890
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.41618516 eV
energy without entropy = 148.49301342 energy(sigma->0) = 148.44179458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2782881E-03 (-0.3002371E-03)
number of electron 170.0000028 magnetization
augmentation part 52.3095847 magnetization
Broyden mixing:
rms(total) = 0.59974E-01 rms(broyden)= 0.59792E-01
rms(prec ) = 0.83139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
2.6952 2.6952 1.8290 1.8290 1.6830 0.9546 0.9546 0.7952 0.7952 0.8965
0.8965 0.6713 0.6713 0.5201 0.5201 0.4237 0.4237 0.5259 0.3371 0.3371
0.3375 0.3375 0.3260 0.3260 0.1305 0.1446 0.2254 0.1167 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12527.16179659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.16281661
PAW double counting = 219265.24531688 -219616.14576011
entropy T*S EENTRO = -0.07404888
eigenvalues EBANDS = -2157.94561288
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.41646345 eV
energy without entropy = 148.49051233 energy(sigma->0) = 148.44114641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.5142307E-03 (-0.1947552E-03)
number of electron 170.0000028 magnetization
augmentation part 52.3027111 magnetization
Broyden mixing:
rms(total) = 0.36970E-01 rms(broyden)= 0.36904E-01
rms(prec ) = 0.46495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
2.8811 2.8811 1.9453 1.9453 1.4015 1.4015 0.9567 0.9567 0.8017 0.8017
0.7820 0.7820 0.6316 0.6316 0.6152 0.5197 0.5197 0.4237 0.4237 0.3364
0.3364 0.3375 0.3375 0.3260 0.3260 0.1305 0.1446 0.2254 0.1167 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12527.14419061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.16965895
PAW double counting = 219265.55060375 -219616.44218939
entropy T*S EENTRO = -0.07609251
eigenvalues EBANDS = -2157.97636094
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.41697768 eV
energy without entropy = 148.49307019 energy(sigma->0) = 148.44234185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.5584315E-04 (-0.2602343E-04)
number of electron 170.0000028 magnetization
augmentation part 52.3044512 magnetization
Broyden mixing:
rms(total) = 0.32506E-01 rms(broyden)= 0.32484E-01
rms(prec ) = 0.42360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
3.2167 2.2508 2.2508 1.9735 1.9735 1.2034 1.2034 0.9503 0.9503 0.7965
0.7965 0.8422 0.8422 0.5194 0.5194 0.4237 0.4237 0.6016 0.6016 0.5681
0.3363 0.3363 0.3377 0.3377 0.3263 0.3263 0.1305 0.1446 0.2254 0.1167
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3347.50494867
-Hartree energ DENC = -12527.07515020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.16644285
PAW double counting = 219283.64563577 -219634.53883344
entropy T*S EENTRO = -0.07594921
eigenvalues EBANDS = -2158.04066066
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.41703352 eV
energy without entropy = 148.49298273 energy(sigma->0) = 148.44234993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------