vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 23:42:43
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.556 0.561 0.218- 12 1.54 19 2.08 7 2.16 11 2.50 10 2.56 3 2.65 3 3.07 6 3.07
2 0.872 0.367 0.624- 5 1.38 9 1.79 18 2.18
3 0.219 0.008 0.215- 21 1.23 13 1.36 7 1.42 11 1.61 12 1.87 19 2.06 10 2.21 14 2.35
1 2.65 4 2.72 1 3.07 6 3.13
4 0.255 0.209 0.076- 17 1.61 21 1.63 20 1.83 14 1.99 16 2.23 16 2.52 3 2.72
5 0.916 0.581 0.574- 9 0.61 2 1.38 18 1.62
6 0.149 0.434 0.344- 8 2.44 1 3.07 3 3.13
7 0.151 0.735 0.188- 11 1.17 13 1.39 3 1.42 1 2.16
8 0.957 0.242 0.456- 6 2.44
9 0.020 0.656 0.574- 5 0.61 18 1.22 2 1.79
10 0.648 0.062 0.170- 19 1.04 12 1.06 13 1.59 11 1.69 3 2.21 1 2.56
11 0.949 0.870 0.175- 13 0.45 7 1.17 3 1.61 10 1.69 1 2.50
12 0.581 0.871 0.194- 10 1.06 19 1.36 1 1.54 3 1.87
13 0.963 0.960 0.184- 11 0.45 3 1.36 7 1.39 10 1.59
14 0.314 0.803 0.101- 16 0.56 20 1.58 4 1.99 3 2.35
15 0.662 0.826 0.024-
16 0.291 0.738 0.076- 14 0.56 20 1.17 4 2.23 4 2.52
17 0.369 0.129 0.997- 4 1.61
18 0.256 0.555 0.581- 9 1.22 5 1.62 2 2.18
19 0.634 0.129 0.224- 10 1.04 12 1.36 3 2.06 1 2.08
20 0.114 0.567 0.069- 16 1.17 14 1.58 4 1.83
21 0.189 0.169 0.163- 3 1.23 4 1.63
22 0.597 0.475 0.812-
-----------------------------------------------------------------------------
| |
| 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)
0.555693000 0.561068700 0.217757790
0.871516790 0.366789260 0.623885200
0.219303900 0.007771570 0.214904950
0.255397260 0.208518400 0.076399610
0.916125840 0.580876170 0.574111130
0.148559280 0.433612740 0.343754640
0.151064240 0.734623050 0.187813130
0.956931170 0.242230700 0.456417470
0.019537920 0.656230630 0.574348420
0.648308970 0.061912020 0.169584960
0.949196460 0.870414010 0.175446600
0.580646370 0.871184800 0.194230280
0.962514540 0.959644830 0.183781770
0.313839890 0.802739510 0.100999020
0.661820280 0.825774510 0.024444760
0.290717080 0.738331590 0.076100580
0.369095450 0.128599620 0.996618410
0.256243750 0.555248430 0.580659610
0.634477630 0.129135290 0.223535160
0.114177280 0.566926220 0.069295250
0.188549430 0.168759600 0.163062370
0.596622770 0.474534740 0.811580280
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)
0.55569300 0.56106870 0.21775779
0.87151679 0.36678926 0.62388520
0.21930390 0.00777157 0.21490495
0.25539726 0.20851840 0.07639961
0.91612584 0.58087617 0.57411113
0.14855928 0.43361274 0.34375464
0.15106424 0.73462305 0.18781313
0.95693117 0.24223070 0.45641747
0.01953792 0.65623063 0.57434842
0.64830897 0.06191202 0.16958496
0.94919646 0.87041401 0.17544660
0.58064637 0.87118480 0.19423028
0.96251454 0.95964483 0.18378177
0.31383989 0.80273951 0.10099902
0.66182028 0.82577451 0.02444476
0.29071708 0.73833159 0.07610058
0.36909545 0.12859962 0.99661841
0.25624375 0.55524843 0.58065961
0.63447763 0.12913529 0.22353516
0.11417728 0.56692622 0.06929525
0.18854943 0.16875960 0.16306237
0.59662277 0.47453474 0.81158028
position of ions in cartesian coordinates (Angst):
2.63246778 2.65793392 4.00081161
4.12861034 1.73757976 11.46249305
1.03890179 0.03681603 3.94839707
1.20988578 0.98780796 1.40367170
4.33993546 2.75176725 10.54800600
0.70376542 2.05414062 6.31572150
0.71563209 3.48010774 3.45064556
4.53324132 1.14751223 8.38564864
0.09255640 3.10874168 10.55236568
3.07121463 0.29329395 3.11574377
4.49659991 4.12338618 3.22343827
2.75067863 4.12703762 3.56854632
4.55969125 4.54609666 3.37657835
1.48674430 3.80279380 1.85563075
3.13522136 3.91191681 0.44911771
1.37720530 3.49767609 1.39817769
1.74850480 0.60921112 18.31063086
1.21389583 2.63036173 10.66831966
3.00569184 0.61174874 4.10695785
0.54088860 2.68568257 1.27314500
0.89320956 0.79945979 2.99590579
2.82636315 2.24799919 14.91096971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 53158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3214. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 929 (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 : 1362
total energy-change (2. order) : 0.3330102E+04 (-0.8025130E+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 = 17301.38694973
-Hartree energ DENC = -31669.24208180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.27669828
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00455295
eigenvalues EBANDS = -610.57018535
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3330.10192520 eV
energy without entropy = 3330.10647815 energy(sigma->0) = 3330.10344285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2063533E+04 (-0.1983823E+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 = 17301.38694973
-Hartree energ DENC = -31669.24208180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.27669828
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00514719
eigenvalues EBANDS = -2674.10229967
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1266.56921664 eV
energy without entropy = 1266.57436382 energy(sigma->0) = 1266.57093237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4523624E+03 (-0.4386124E+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 = 17301.38694973
-Hartree energ DENC = -31669.24208180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.27669828
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02228269
eigenvalues EBANDS = -3126.49215065
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 814.20679554 eV
energy without entropy = 814.18451285 energy(sigma->0) = 814.19936797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.4092102E+02 (-0.4001420E+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 = 17301.38694973
-Hartree energ DENC = -31669.24208180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.27669828
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00571669
eigenvalues EBANDS = -3167.39660902
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 773.28577117 eV
energy without entropy = 773.28005448 energy(sigma->0) = 773.28386561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1856214E+01 (-0.1834686E+01)
number of electron 170.0000027 magnetization
augmentation part 57.7094025 magnetization
Broyden mixing:
rms(total) = 0.80646E+02 rms(broyden)= 0.80644E+02
rms(prec ) = 0.80678E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31669.24208180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.27669828
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02191415
eigenvalues EBANDS = -3169.22519258
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.42955677 eV
energy without entropy = 771.45147092 energy(sigma->0) = 771.43686149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.4943115E+02 (-0.2062170E+02)
number of electron 170.0000058 magnetization
augmentation part 54.5285265 magnetization
Broyden mixing:
rms(total) = 0.42648E+02 rms(broyden)= 0.42648E+02
rms(prec ) = 0.42776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0774
2.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31761.95237192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.36051000
PAW double counting = 497140.29115775 -497443.60891548
entropy T*S EENTRO = 0.00148676
eigenvalues EBANDS = -2989.45860472
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 820.86070921 eV
energy without entropy = 820.85922245 energy(sigma->0) = 820.86021362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2402981E+03 (-0.1649931E+03)
number of electron 169.9999986 magnetization
augmentation part 54.6217587 magnetization
Broyden mixing:
rms(total) = 0.11753E+02 rms(broyden)= 0.11749E+02
rms(prec ) = 0.14788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
2.2535 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -32633.10047735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.86323497
PAW double counting = 1982779.35118989 -1983191.13498018
entropy T*S EENTRO = -0.00239214
eigenvalues EBANDS = -2247.64140169
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.56262031 eV
energy without entropy = 580.56501246 energy(sigma->0) = 580.56341769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1957618E+03 (-0.1055902E+03)
number of electron 170.0000020 magnetization
augmentation part 56.5383197 magnetization
Broyden mixing:
rms(total) = 0.11945E+02 rms(broyden)= 0.11943E+02
rms(prec ) = 0.12390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9859
2.1070 0.5299 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31766.10297454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.77921312
PAW double counting = 2266015.60776409 -2266421.75727613
entropy T*S EENTRO = 0.00970428
eigenvalues EBANDS = -2921.43950589
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 776.32437176 eV
energy without entropy = 776.31466747 energy(sigma->0) = 776.32113700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3231071E+02 (-0.2555531E+02)
number of electron 170.0000025 magnetization
augmentation part 56.2571812 magnetization
Broyden mixing:
rms(total) = 0.74494E+01 rms(broyden)= 0.74489E+01
rms(prec ) = 0.77492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
2.0981 0.5540 0.5339 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31807.47633088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 801.91068155
PAW double counting = 2059726.00744546 -2060120.78653491
entropy T*S EENTRO = -0.00843945
eigenvalues EBANDS = -2861.23918566
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 808.63508293 eV
energy without entropy = 808.64352238 energy(sigma->0) = 808.63789608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1967386E+02 (-0.4611759E+01)
number of electron 170.0000026 magnetization
augmentation part 55.8877840 magnetization
Broyden mixing:
rms(total) = 0.44373E+01 rms(broyden)= 0.44370E+01
rms(prec ) = 0.47977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
2.2480 0.8794 0.8794 0.6342 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31813.19566358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 804.40860240
PAW double counting = 1999893.50035446 -2000287.20336091
entropy T*S EENTRO = 0.00368848
eigenvalues EBANDS = -2839.43212115
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 828.30894651 eV
energy without entropy = 828.30525803 energy(sigma->0) = 828.30771702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1798241E+02 (-0.6076952E+01)
number of electron 170.0000023 magnetization
augmentation part 54.6734032 magnetization
Broyden mixing:
rms(total) = 0.18016E+01 rms(broyden)= 0.17961E+01
rms(prec ) = 0.21585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
2.1866 0.8829 0.8829 0.5430 0.5430 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31920.55202343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 808.21162305
PAW double counting = 2017035.45609804 -2017429.60544491
entropy T*S EENTRO = 0.00672383
eigenvalues EBANDS = -2717.45306487
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 846.29135853 eV
energy without entropy = 846.28463471 energy(sigma->0) = 846.28911726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.2658765E+01 (-0.1114534E+01)
number of electron 170.0000027 magnetization
augmentation part 54.8166360 magnetization
Broyden mixing:
rms(total) = 0.18517E+01 rms(broyden)= 0.18506E+01
rms(prec ) = 0.19455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
2.2064 1.0179 1.0179 0.6609 0.6609 0.5230 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31862.51441620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 807.59609419
PAW double counting = 1998245.61236686 -1998639.10748143
entropy T*S EENTRO = 0.01673157
eigenvalues EBANDS = -2772.88061783
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 848.95012398 eV
energy without entropy = 848.93339241 energy(sigma->0) = 848.94454679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.3999517E+00 (-0.6189749E+00)
number of electron 170.0000030 magnetization
augmentation part 55.0700199 magnetization
Broyden mixing:
rms(total) = 0.15899E+01 rms(broyden)= 0.15891E+01
rms(prec ) = 0.18273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
2.4063 1.0304 1.0304 0.7647 0.7647 0.6193 0.3281 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31842.64748584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 806.29511387
PAW double counting = 2034855.48386788 -2035251.32059529
entropy T*S EENTRO = 0.02747603
eigenvalues EBANDS = -2789.51565120
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 848.55017228 eV
energy without entropy = 848.52269624 energy(sigma->0) = 848.54101360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5454888E+00 (-0.1182418E+01)
number of electron 170.0000044 magnetization
augmentation part 54.4762558 magnetization
Broyden mixing:
rms(total) = 0.15511E+01 rms(broyden)= 0.15468E+01
rms(prec ) = 0.19657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
2.4274 1.0740 1.0740 0.8211 0.7290 0.7290 0.3797 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31809.74654297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 806.47817326
PAW double counting = 2064049.98278112 -2064445.80550736
entropy T*S EENTRO = -0.02926683
eigenvalues EBANDS = -2823.10240053
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 848.00468351 eV
energy without entropy = 848.03395034 energy(sigma->0) = 848.01443912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1848356E+01 (-0.6666556E+00)
number of electron 170.0000027 magnetization
augmentation part 54.7144445 magnetization
Broyden mixing:
rms(total) = 0.11050E+01 rms(broyden)= 0.11029E+01
rms(prec ) = 0.12041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
2.4335 1.1202 1.1202 0.9544 0.6753 0.6753 0.4213 0.4213 0.3250 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31812.00617275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 806.16779056
PAW double counting = 2077011.82186341 -2077408.22579097
entropy T*S EENTRO = 0.02242319
eigenvalues EBANDS = -2818.15452065
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 849.85303962 eV
energy without entropy = 849.83061642 energy(sigma->0) = 849.84556522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3209299E+00 (-0.6751287E+00)
number of electron 170.0000029 magnetization
augmentation part 55.1821921 magnetization
Broyden mixing:
rms(total) = 0.16399E+01 rms(broyden)= 0.16370E+01
rms(prec ) = 0.18278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
2.3644 1.2582 1.2582 0.9026 0.9026 0.6242 0.6242 0.4398 0.3059 0.3059
0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31812.86638392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.43522442
PAW double counting = 2083445.18000636 -2083841.78718338
entropy T*S EENTRO = -0.01582870
eigenvalues EBANDS = -2816.64117191
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 849.53210969 eV
energy without entropy = 849.54793839 energy(sigma->0) = 849.53738592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.6355215E+00 (-0.1832107E+00)
number of electron 170.0000030 magnetization
augmentation part 54.7251854 magnetization
Broyden mixing:
rms(total) = 0.64632E+00 rms(broyden)= 0.64065E+00
rms(prec ) = 0.75988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
2.3718 1.4265 1.4265 0.8785 0.8785 0.6167 0.6167 0.4403 0.4403 0.2482
0.2482 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31816.53626116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.73515116
PAW double counting = 2073344.74896352 -2073740.49389595
entropy T*S EENTRO = -0.01691878
eigenvalues EBANDS = -2813.49685440
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.16763119 eV
energy without entropy = 850.18454998 energy(sigma->0) = 850.17327079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1237347E+00 (-0.2685987E-01)
number of electron 170.0000030 magnetization
augmentation part 54.7400111 magnetization
Broyden mixing:
rms(total) = 0.48022E+00 rms(broyden)= 0.48003E+00
rms(prec ) = 0.55341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
2.4883 1.5818 1.5818 0.9027 0.9027 0.6793 0.6793 0.4886 0.4886 0.4438
0.2791 0.2791 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31815.63268524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.81800216
PAW double counting = 2078245.52356378 -2078641.23933453
entropy T*S EENTRO = -0.00532952
eigenvalues EBANDS = -2814.40029761
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.29136586 eV
energy without entropy = 850.29669538 energy(sigma->0) = 850.29314237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.1673243E+00 (-0.3983271E-01)
number of electron 170.0000031 magnetization
augmentation part 54.6354549 magnetization
Broyden mixing:
rms(total) = 0.65629E+00 rms(broyden)= 0.65597E+00
rms(prec ) = 0.80754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
2.7071 2.0554 1.2101 0.9341 0.9341 0.8937 0.6390 0.6390 0.6368 0.4835
0.2738 0.2738 0.2181 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31818.32151734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.93725735
PAW double counting = 2085618.68916353 -2086014.52443243
entropy T*S EENTRO = -0.01738846
eigenvalues EBANDS = -2811.86648791
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.12404157 eV
energy without entropy = 850.14143003 energy(sigma->0) = 850.12983772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1612497E+00 (-0.1062311E-01)
number of electron 170.0000030 magnetization
augmentation part 54.6699990 magnetization
Broyden mixing:
rms(total) = 0.50787E+00 rms(broyden)= 0.50785E+00
rms(prec ) = 0.61910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
2.5822 2.5822 1.4158 1.4158 0.8995 0.8995 0.7670 0.6201 0.6201 0.5140
0.4802 0.2591 0.2591 0.2740 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31817.80901536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.87518216
PAW double counting = 2086519.64082645 -2086915.44771076
entropy T*S EENTRO = -0.01063664
eigenvalues EBANDS = -2812.19080141
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.28529125 eV
energy without entropy = 850.29592789 energy(sigma->0) = 850.28883680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.9847364E-01 (-0.2581184E-01)
number of electron 170.0000030 magnetization
augmentation part 54.7216930 magnetization
Broyden mixing:
rms(total) = 0.30945E+00 rms(broyden)= 0.30883E+00
rms(prec ) = 0.36068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9066
2.5850 2.5850 1.4194 1.4194 0.8992 0.8992 0.8141 0.6206 0.6206 0.6023
0.6023 0.4549 0.2620 0.2620 0.2618 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31819.99984649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.89684532
PAW double counting = 2076954.62944213 -2077350.27760181
entropy T*S EENTRO = -0.00589193
eigenvalues EBANDS = -2810.08662915
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.38376489 eV
energy without entropy = 850.38965682 energy(sigma->0) = 850.38572887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.7059103E-02 (-0.8408733E-02)
number of electron 170.0000029 magnetization
augmentation part 54.7725329 magnetization
Broyden mixing:
rms(total) = 0.88482E-01 rms(broyden)= 0.86842E-01
rms(prec ) = 0.99621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
2.5784 1.6994 1.5519 1.2498 1.2498 0.9042 0.9042 0.8359 0.8359 0.6318
0.6318 0.5569 0.4664 0.2614 0.2614 0.2650 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31820.91588362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.88921405
PAW double counting = 2079340.94061194 -2079736.69160988
entropy T*S EENTRO = -0.00883538
eigenvalues EBANDS = -2809.05011993
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.39082400 eV
energy without entropy = 850.39965938 energy(sigma->0) = 850.39376912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1171987E-01 (-0.2099977E-02)
number of electron 170.0000029 magnetization
augmentation part 54.7582115 magnetization
Broyden mixing:
rms(total) = 0.14655E+00 rms(broyden)= 0.14651E+00
rms(prec ) = 0.17186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
3.2421 1.9146 1.9146 1.9260 0.9152 0.9152 0.9444 0.9444 0.6248 0.6248
0.6890 0.6890 0.5899 0.4621 0.2615 0.2615 0.2645 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31821.05178238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.92132056
PAW double counting = 2080961.07940924 -2081356.83225890
entropy T*S EENTRO = -0.00583993
eigenvalues EBANDS = -2808.95919126
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.37910413 eV
energy without entropy = 850.38494406 energy(sigma->0) = 850.38105077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4246331E-02 (-0.2503341E-02)
number of electron 170.0000029 magnetization
augmentation part 54.7768250 magnetization
Broyden mixing:
rms(total) = 0.73430E-01 rms(broyden)= 0.73203E-01
rms(prec ) = 0.86253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9487
2.7158 2.1275 2.1275 1.8373 0.9115 0.9115 0.9415 0.9415 0.8385 0.8385
0.6305 0.6305 0.5637 0.5637 0.4600 0.2615 0.2615 0.2646 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17301.38694973
-Hartree energ DENC = -31821.88739768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 805.91314216
PAW double counting = 2081988.40507365 -2082384.21850129
entropy T*S EENTRO = -0.01030608
eigenvalues EBANDS = -2808.04610713
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.38335046 eV
energy without entropy = 850.39365654 energy(sigma->0) = 850.38678582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------