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 0.872 0.969 0.777- 10 1.87 19 1.88 15 2.27 3 2.97 3 3.21
2 0.043 0.757 0.335- 14 1.71 21 1.89 4 1.95 6 2.35 5 3.36 4 3.38
3 0.644 0.436 0.687- 20 2.24 9 2.50 1 2.97 1 3.21
4 0.026 0.087 0.271- 5 1.55 12 1.72 2 1.95 14 2.35 2 3.38
5 0.927 0.210 0.197- 4 1.55 11 2.10 12 2.47 2 3.36
6 0.123 0.820 0.460- 2 2.35 18 2.51
7 0.676 0.435 0.515-
8 0.358 0.323 0.435-
9 0.193 0.516 0.755- 3 2.50
10 0.690 0.658 0.819- 19 1.06 1 1.87
11 0.577 0.286 0.129- 5 2.10
12 0.380 0.159 0.263- 4 1.72 5 2.47
13 0.155 0.791 0.638- 16 0.84 15 1.72
14 0.719 0.890 0.357- 2 1.71 4 2.35
15 0.210 0.077 0.694- 16 1.40 13 1.72 1 2.27
16 0.070 0.946 0.636- 13 0.84 15 1.40
17 0.397 0.382 0.909-
18 0.206 0.432 0.550- 6 2.51
19 0.592 0.839 0.842- 10 1.06 1 1.88
20 0.588 0.087 0.606- 3 2.24
21 0.379 0.542 0.331- 2 1.89
22 0.431 0.749 0.280-
-----------------------------------------------------------------------------
| |
| 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)
0.872090620 0.969221160 0.777397000
0.043354120 0.756909880 0.334788070
0.643562190 0.436011000 0.687199860
0.026223860 0.087392130 0.271245800
0.926865470 0.209690880 0.197138070
0.123215070 0.820053280 0.459953610
0.676000420 0.435138920 0.515102680
0.358233540 0.323494150 0.434672990
0.193301610 0.516449860 0.755142010
0.690157750 0.657925350 0.818960150
0.576879510 0.285987920 0.129443820
0.380413360 0.158837170 0.262578740
0.154590670 0.791448590 0.638411450
0.718819990 0.890308040 0.357430070
0.209689750 0.077005540 0.694203570
0.070320930 0.946258620 0.636264220
0.396579230 0.382181730 0.908566490
0.205936860 0.431535760 0.550147330
0.591602060 0.839207230 0.841923040
0.588296120 0.087229900 0.606392410
0.379136680 0.541887210 0.330888130
0.431346250 0.749342590 0.279733870
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)
0.87209062 0.96922116 0.77739700
0.04335412 0.75690988 0.33478807
0.64356219 0.43601100 0.68719986
0.02622386 0.08739213 0.27124580
0.92686547 0.20969088 0.19713807
0.12321507 0.82005328 0.45995361
0.67600042 0.43513892 0.51510268
0.35823354 0.32349415 0.43467299
0.19330161 0.51644986 0.75514201
0.69015775 0.65792535 0.81896015
0.57687951 0.28598792 0.12944382
0.38041336 0.15883717 0.26257874
0.15459067 0.79144859 0.63841145
0.71881999 0.89030804 0.35743007
0.20968975 0.07700554 0.69420357
0.07032093 0.94625862 0.63626422
0.39657923 0.38218173 0.90856649
0.20593686 0.43153576 0.55014733
0.59160206 0.83920723 0.84192304
0.58829612 0.08722990 0.60639241
0.37913668 0.54188721 0.33088813
0.43134625 0.74934259 0.27973387
position of ions in cartesian coordinates (Angst):
4.13132873 4.59146232 14.28292851
0.20538017 3.58568647 6.15098086
3.04872786 2.06550183 12.62575810
0.12422951 0.41400012 4.98353398
4.39081199 0.99336232 3.62197045
0.58370305 3.88481380 8.45061729
3.20239651 2.06137055 9.46385791
1.69704900 1.53247913 7.98614252
0.91572192 2.44656243 13.87404292
3.26946360 3.11677002 15.04655829
2.73283400 1.35480199 2.37824024
1.80212080 0.75245456 4.82429617
0.73233774 3.74930566 11.72938035
3.40524437 4.21762957 6.56697689
0.99335696 0.36479603 12.75443558
0.33312923 4.48268257 11.68992981
1.87870289 1.81049804 16.69287406
0.97557851 2.04430141 10.10772486
2.80257869 3.97555123 15.46844995
2.78691756 0.41323159 11.14110221
1.79607282 2.56706602 6.07932820
2.04340365 3.54983817 5.13948326
--------------------------------------------------------------------------------------------------------
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 53153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3209. 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 1350
Maximum index for augmentation-charges 934 (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 : 1158
total energy-change (2. order) : 0.2344196E+04 (-0.6989874E+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 = -1346.22585579
-Hartree energ DENC = -14834.36270908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.37448002
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00172592
eigenvalues EBANDS = 266.15710574
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2344.19639227 eV
energy without entropy = 2344.19811819 energy(sigma->0) = 2344.19696758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1943153E+04 (-0.1878949E+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 = -1346.22585579
-Hartree energ DENC = -14834.36270908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.37448002
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01339758
eigenvalues EBANDS = -1676.98377550
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 401.04383938 eV
energy without entropy = 401.05723695 energy(sigma->0) = 401.04830524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.4056522E+03 (-0.3863378E+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 = -1346.22585579
-Hartree energ DENC = -14834.36270908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.37448002
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00772342
eigenvalues EBANDS = -2082.64164623
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.60835720 eV
energy without entropy = -4.60063378 energy(sigma->0) = -4.60578273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3758870E+02 (-0.3569724E+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 = -1346.22585579
-Hartree energ DENC = -14834.36270908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.37448002
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01839937
eigenvalues EBANDS = -2120.21967002
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.19705694 eV
energy without entropy = -42.17865757 energy(sigma->0) = -42.19092382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.1759159E+01 (-0.1745618E+01)
number of electron 169.9999953 magnetization
augmentation part 54.5680069 magnetization
Broyden mixing:
rms(total) = 0.34082E+01 rms(broyden)= 0.34030E+01
rms(prec ) = 0.38627E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14834.36270908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.37448002
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01270136
eigenvalues EBANDS = -2121.98452655
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.95621546 eV
energy without entropy = -43.94351410 energy(sigma->0) = -43.95198167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) :-0.1250220E+02 (-0.1736574E+02)
number of electron 169.9999891 magnetization
augmentation part 50.3266041 magnetization
Broyden mixing:
rms(total) = 0.46718E+01 rms(broyden)= 0.46661E+01
rms(prec ) = 0.56025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3844
0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14904.23117091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.78359727
PAW double counting = 17398.95748197 -17651.36412697
entropy T*S EENTRO = 0.01517150
eigenvalues EBANDS = -2072.23401212
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.45841796 eV
energy without entropy = -56.47358946 energy(sigma->0) = -56.46347512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2417084E+02 (-0.6276727E+01)
number of electron 169.9999971 magnetization
augmentation part 51.8181871 magnetization
Broyden mixing:
rms(total) = 0.31761E+01 rms(broyden)= 0.31709E+01
rms(prec ) = 0.42863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3724
0.4537 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14906.88966145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.35406848
PAW double counting = 18556.19643532 -18821.35565173
entropy T*S EENTRO = 0.00829426
eigenvalues EBANDS = -2029.21570156
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.28757538 eV
energy without entropy = -32.29586964 energy(sigma->0) = -32.29034013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.5365287E+01 (-0.8044177E+01)
number of electron 169.9999924 magnetization
augmentation part 51.4179361 magnetization
Broyden mixing:
rms(total) = 0.21192E+01 rms(broyden)= 0.21127E+01
rms(prec ) = 0.29822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4071
0.6735 0.3451 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14911.86301522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.70730621
PAW double counting = 19210.01021107 -19480.01632355
entropy T*S EENTRO = -0.00218035
eigenvalues EBANDS = -2013.37292806
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.92228861 eV
energy without entropy = -26.92010826 energy(sigma->0) = -26.92156183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.3244938E+01 (-0.2163224E+01)
number of electron 169.9999968 magnetization
augmentation part 52.0434183 magnetization
Broyden mixing:
rms(total) = 0.31278E+01 rms(broyden)= 0.31246E+01
rms(prec ) = 0.40565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
1.0781 0.4631 0.1605 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14864.35832542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.87827107
PAW double counting = 20040.31667115 -20316.78660434
entropy T*S EENTRO = -0.02973961
eigenvalues EBANDS = -2056.80214035
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.16722620 eV
energy without entropy = -30.13748659 energy(sigma->0) = -30.15731300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.9387203E+00 (-0.3736294E+01)
number of electron 169.9999903 magnetization
augmentation part 51.8873847 magnetization
Broyden mixing:
rms(total) = 0.25214E+01 rms(broyden)= 0.25177E+01
rms(prec ) = 0.36758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4900
1.4365 0.4987 0.2022 0.2022 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14881.51457761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.63186796
PAW double counting = 21027.24064163 -21309.82258663
entropy T*S EENTRO = 0.02377730
eigenvalues EBANDS = -2032.40226990
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.22850595 eV
energy without entropy = -29.25228324 energy(sigma->0) = -29.23643171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.5820983E+01 (-0.7661430E+00)
number of electron 169.9999926 magnetization
augmentation part 51.8179828 magnetization
Broyden mixing:
rms(total) = 0.17906E+01 rms(broyden)= 0.17858E+01
rms(prec ) = 0.21762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4792
1.6417 0.3830 0.3830 0.2146 0.1263 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14864.46111121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.70844772
PAW double counting = 21870.18371414 -22157.48728062
entropy T*S EENTRO = -0.02299392
eigenvalues EBANDS = -2038.94294011
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.40752268 eV
energy without entropy = -23.38452877 energy(sigma->0) = -23.39985804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2131320E+01 (-0.8807820E+00)
number of electron 169.9999929 magnetization
augmentation part 51.9038541 magnetization
Broyden mixing:
rms(total) = 0.12973E+01 rms(broyden)= 0.12929E+01
rms(prec ) = 0.17678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
2.0602 0.5970 0.3796 0.2965 0.1733 0.1733 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14863.18911737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.51862447
PAW double counting = 22451.90105731 -22742.35125850
entropy T*S EENTRO = -0.01792504
eigenvalues EBANDS = -2034.75222515
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.27620298 eV
energy without entropy = -21.25827793 energy(sigma->0) = -21.27022796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5334229E+00 (-0.3779258E+00)
number of electron 169.9999944 magnetization
augmentation part 51.7554866 magnetization
Broyden mixing:
rms(total) = 0.81316E+00 rms(broyden)= 0.80828E+00
rms(prec ) = 0.93522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5195
2.1111 0.6161 0.3933 0.3933 0.2002 0.1674 0.1674 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14855.51000684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.72211057
PAW double counting = 23258.40027929 -23552.31347145
entropy T*S EENTRO = -0.07038821
eigenvalues EBANDS = -2038.58594475
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.74278009 eV
energy without entropy = -20.67239188 energy(sigma->0) = -20.71931735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.3636374E-01 (-0.1979154E+00)
number of electron 169.9999956 magnetization
augmentation part 51.7545763 magnetization
Broyden mixing:
rms(total) = 0.11608E+01 rms(broyden)= 0.11582E+01
rms(prec ) = 0.14974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
2.1862 0.7189 0.4557 0.4557 0.2104 0.2104 0.1099 0.1651 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14849.31880840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.56527311
PAW double counting = 23436.72861852 -23731.60043573
entropy T*S EENTRO = -0.10509142
eigenvalues EBANDS = -2043.59061373
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.70641634 eV
energy without entropy = -20.60132493 energy(sigma->0) = -20.67138587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2012097E+00 (-0.1366025E+00)
number of electron 169.9999940 magnetization
augmentation part 51.7769684 magnetization
Broyden mixing:
rms(total) = 0.61584E+00 rms(broyden)= 0.61247E+00
rms(prec ) = 0.72436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
2.2721 0.8170 0.5372 0.4977 0.4977 0.2282 0.1805 0.1805 0.1113 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14845.79563186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.41120568
PAW double counting = 23563.27719144 -23858.91088208
entropy T*S EENTRO = -0.05799905
eigenvalues EBANDS = -2046.04373209
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.50520665 eV
energy without entropy = -20.44720760 energy(sigma->0) = -20.48587363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.8937348E-01 (-0.6121503E-01)
number of electron 169.9999939 magnetization
augmentation part 51.7900822 magnetization
Broyden mixing:
rms(total) = 0.32726E+00 rms(broyden)= 0.32407E+00
rms(prec ) = 0.38863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5366
2.3089 0.7513 0.6803 0.6803 0.4061 0.2683 0.2168 0.1780 0.1780 0.1115
0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14839.85047692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.26808573
PAW double counting = 23651.87743210 -23948.04735277
entropy T*S EENTRO = -0.11120397
eigenvalues EBANDS = -2051.16695865
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.41583317 eV
energy without entropy = -20.30462920 energy(sigma->0) = -20.37876518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1501657E-01 (-0.2568660E-01)
number of electron 169.9999947 magnetization
augmentation part 51.7529381 magnetization
Broyden mixing:
rms(total) = 0.24414E+00 rms(broyden)= 0.24271E+00
rms(prec ) = 0.29322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5591
2.3428 1.0249 1.0249 0.4372 0.4372 0.4467 0.2290 0.1788 0.1788 0.1745
0.1113 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14838.06526103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.24570900
PAW double counting = 23688.82794749 -23985.24413138
entropy T*S EENTRO = -0.10759681
eigenvalues EBANDS = -2052.67212518
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.40081660 eV
energy without entropy = -20.29321979 energy(sigma->0) = -20.36495100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1828177E-01 (-0.1499772E-01)
number of electron 169.9999939 magnetization
augmentation part 51.8010208 magnetization
Broyden mixing:
rms(total) = 0.15426E+00 rms(broyden)= 0.15253E+00
rms(prec ) = 0.19542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5586
2.3784 1.1170 1.1170 0.4916 0.4650 0.4650 0.2380 0.2380 0.1778 0.1778
0.1618 0.1113 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14836.10680627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.13480227
PAW double counting = 23711.32663047 -24008.09391813
entropy T*S EENTRO = -0.10927011
eigenvalues EBANDS = -2054.14861436
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.38253483 eV
energy without entropy = -20.27326472 energy(sigma->0) = -20.34611146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) : 0.3828920E-02 (-0.5621611E-02)
number of electron 169.9999944 magnetization
augmentation part 51.7817309 magnetization
Broyden mixing:
rms(total) = 0.14183E+00 rms(broyden)= 0.14105E+00
rms(prec ) = 0.17611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5726
2.4431 1.5095 0.9097 0.5895 0.5895 0.4015 0.4015 0.2149 0.2093 0.1780
0.1780 0.1113 0.1236 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14834.36751206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.11828770
PAW double counting = 23719.73760453 -24016.60865391
entropy T*S EENTRO = -0.11443087
eigenvalues EBANDS = -2055.75864260
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.37870591 eV
energy without entropy = -20.26427503 energy(sigma->0) = -20.34056228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1070480E-03 (-0.3173295E-02)
number of electron 169.9999939 magnetization
augmentation part 51.7833305 magnetization
Broyden mixing:
rms(total) = 0.12405E+00 rms(broyden)= 0.12357E+00
rms(prec ) = 0.17299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
2.5113 1.6028 0.8990 0.8990 0.6717 0.4382 0.4382 0.3626 0.2311 0.1775
0.1775 0.1954 0.1113 0.1236 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14833.20167198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.07703388
PAW double counting = 23723.82955926 -24020.81655654
entropy T*S EENTRO = -0.10440242
eigenvalues EBANDS = -2056.77741647
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.37881296 eV
energy without entropy = -20.27441054 energy(sigma->0) = -20.34401215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1685036E-02 (-0.1799837E-02)
number of electron 169.9999942 magnetization
augmentation part 51.7736345 magnetization
Broyden mixing:
rms(total) = 0.10576E+00 rms(broyden)= 0.10554E+00
rms(prec ) = 0.13132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6097
2.4882 1.6508 1.1286 1.1286 0.5360 0.5360 0.3751 0.3751 0.3729 0.2282
0.1774 0.1774 0.1962 0.1113 0.1236 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14832.00901843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.07114930
PAW double counting = 23726.60399440 -24023.69745919
entropy T*S EENTRO = -0.11797866
eigenvalues EBANDS = -2057.84245665
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.37712792 eV
energy without entropy = -20.25914926 energy(sigma->0) = -20.33780170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.3317023E-02 (-0.2841035E-02)
number of electron 169.9999941 magnetization
augmentation part 51.7827709 magnetization
Broyden mixing:
rms(total) = 0.16240E+00 rms(broyden)= 0.16204E+00
rms(prec ) = 0.21556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
2.4872 1.7430 1.2023 0.9296 0.6772 0.5290 0.5290 0.3904 0.3904 0.2277
0.2277 0.1771 0.1771 0.1938 0.1113 0.1237 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14831.92024857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.05984778
PAW double counting = 23719.50771542 -24016.63498053
entropy T*S EENTRO = -0.09790558
eigenvalues EBANDS = -2057.90951475
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.38044494 eV
energy without entropy = -20.28253936 energy(sigma->0) = -20.34780975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.2195876E-02 (-0.2318261E-02)
number of electron 169.9999943 magnetization
augmentation part 51.7678896 magnetization
Broyden mixing:
rms(total) = 0.86719E-01 rms(broyden)= 0.86378E-01
rms(prec ) = 0.11437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6299
2.4054 1.9990 1.3494 0.9698 0.9698 0.5079 0.5079 0.4989 0.3898 0.3898
0.1771 0.1771 0.2201 0.2085 0.1113 0.1237 0.1835 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14831.25381569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.05950476
PAW double counting = 23716.43860784 -24013.57809229
entropy T*S EENTRO = -0.11655264
eigenvalues EBANDS = -2058.54254235
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.37824907 eV
energy without entropy = -20.26169643 energy(sigma->0) = -20.33939819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) : 0.3938613E-04 (-0.3825284E-03)
number of electron 169.9999942 magnetization
augmentation part 51.7743402 magnetization
Broyden mixing:
rms(total) = 0.15853E-01 rms(broyden)= 0.15660E-01
rms(prec ) = 0.19848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
2.3731 2.3731 1.4822 1.1314 1.1314 0.6091 0.6091 0.4738 0.4738 0.3988
0.3988 0.1771 0.1771 0.2208 0.2074 0.1113 0.1237 0.1833 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14830.85883311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.04799924
PAW double counting = 23710.74382675 -24007.91864786
entropy T*S EENTRO = -0.10958546
eigenvalues EBANDS = -2058.89761054
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.37820968 eV
energy without entropy = -20.26862422 energy(sigma->0) = -20.34168119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.6978493E-03 (-0.1129252E-03)
number of electron 169.9999942 magnetization
augmentation part 51.7721648 magnetization
Broyden mixing:
rms(total) = 0.38200E-01 rms(broyden)= 0.38145E-01
rms(prec ) = 0.48425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
2.7167 2.4279 1.5649 1.1532 0.9997 0.9997 0.5473 0.5473 0.4340 0.4340
0.4164 0.4164 0.2214 0.1771 0.1771 0.2064 0.1113 0.1237 0.1826 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1346.22585579
-Hartree energ DENC = -14830.26467085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.04129198
PAW double counting = 23708.66884176 -24005.86942273
entropy T*S EENTRO = -0.11386833
eigenvalues EBANDS = -2059.45572066
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.37890753 eV
energy without entropy = -20.26503919 energy(sigma->0) = -20.34095142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------