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 2024.09.01 22:41:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
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= 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.918 0.531 0.106- 19 2.27 14 2.45 3 2.46
2 0.856 0.236 0.422- 4 2.37 13 2.40 20 2.48
3 0.126 0.449 0.198- 8 2.32 17 2.34 7 2.38 1 2.46
4 0.108 0.290 0.341- 18 2.37 2 2.37 7 2.38 8 2.50
5 0.821 0.335 0.019- 14 2.37 10 2.38 23 2.38 7 2.39
6 0.961 0.427 0.527- 8 2.38 13 2.46 9 2.47 11 2.50 24 2.52
7 0.084 0.334 0.137- 21 2.35 3 2.38 4 2.38 5 2.39
8 0.200 0.409 0.391- 3 2.32 22 2.32 6 2.38 4 2.50 25 2.65
9 0.850 0.544 0.495- 11 2.36 27 2.38 6 2.47
10 0.775 0.245 0.877- 28 2.36 5 2.38 12 2.38 31 2.53
11 0.026 0.523 0.670- 25 2.28 9 2.36 16 2.38 6 2.50
12 0.024 0.206 0.767- 26 2.36 10 2.38 15 2.52
13 0.901 0.310 0.595- 31 2.39 2 2.40 15 2.42 6 2.46
14 0.850 0.448 0.944- 16 2.36 5 2.37 32 2.42 1 2.45
15 0.145 0.324 0.735- 29 2.35 13 2.42 16 2.44 12 2.52 26 2.54
16 0.100 0.438 0.817- 14 2.36 30 2.38 11 2.38 15 2.44
17 0.404 0.471 0.120- 19 2.33 3 2.34 30 2.37 23 2.66
18 0.394 0.279 0.421- 29 2.32 20 2.35 4 2.37
19 0.687 0.479 0.197- 1 2.27 17 2.33 24 2.47
20 0.658 0.328 0.357- 24 1.83 18 2.35 23 2.43 2 2.48
21 0.333 0.325 0.013- 7 2.35 23 2.38 26 2.38 30 2.43
22 0.437 0.435 0.516- 25 2.19 8 2.32 24 2.35 29 2.48
23 0.570 0.353 0.146- 5 2.38 21 2.38 20 2.43 17 2.66
24 0.689 0.418 0.396- 20 1.83 22 2.35 19 2.47 6 2.52
25 0.248 0.518 0.530- 22 2.19 11 2.28 8 2.65
26 0.284 0.234 0.871- 12 2.36 21 2.38 28 2.39 15 2.54
27 0.652 0.569 0.657- 35 1.54 33 1.67 9 2.38 32 2.53
28 0.539 0.213 0.750- 10 2.36 26 2.39
29 0.405 0.324 0.620- 18 2.32 15 2.35 31 2.39 22 2.48
30 0.379 0.434 0.912- 17 2.37 16 2.38 32 2.40 21 2.43
31 0.670 0.338 0.733- 13 2.39 29 2.39 10 2.53 32 2.55
32 0.628 0.464 0.788- 30 2.40 14 2.42 27 2.53 31 2.55
33 0.714 0.630 0.757- 27 1.67
34 0.531 0.645 0.565- 35 1.02
35 0.486 0.601 0.603- 34 1.02 27 1.54
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.918184440 0.530681800 0.105915360
0.856463050 0.235568390 0.422054010
0.125532440 0.449374070 0.197657810
0.108237790 0.289653140 0.340931990
0.820558300 0.335245030 0.019411900
0.961097650 0.427239820 0.526526430
0.083637430 0.334337140 0.137401460
0.200378110 0.408673510 0.391290320
0.850122150 0.543862180 0.494647700
0.774998060 0.245212580 0.876508420
0.026086920 0.523483000 0.669755900
0.024212850 0.205764750 0.766871570
0.901106470 0.310165530 0.594852630
0.850470470 0.447922490 0.943922510
0.145082540 0.323848960 0.734647110
0.099721420 0.437917190 0.816552900
0.404466800 0.470814370 0.119840520
0.393787660 0.279000350 0.421491860
0.686921000 0.479352720 0.197308810
0.658045380 0.328407450 0.357092680
0.333226380 0.325085870 0.012897220
0.437308690 0.435309540 0.516064040
0.570383420 0.352723410 0.145815410
0.689245640 0.418344130 0.396117010
0.248109160 0.518153380 0.529609860
0.284414220 0.234274740 0.871147630
0.652278570 0.569415500 0.657416530
0.539003570 0.212955440 0.750033970
0.405136200 0.323701830 0.619833870
0.378979780 0.433909260 0.912269070
0.669699850 0.338303390 0.733045030
0.627787190 0.463559570 0.788226000
0.714335870 0.629595280 0.757382940
0.530853860 0.645422310 0.564695850
0.485586810 0.601393960 0.602655930
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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= -0.134E-26a.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 = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 37
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91818444 0.53068180 0.10591536
0.85646305 0.23556839 0.42205401
0.12553244 0.44937407 0.19765781
0.10823779 0.28965314 0.34093199
0.82055830 0.33524503 0.01941190
0.96109765 0.42723982 0.52652643
0.08363743 0.33433714 0.13740146
0.20037811 0.40867351 0.39129032
0.85012215 0.54386218 0.49464770
0.77499806 0.24521258 0.87650842
0.02608692 0.52348300 0.66975590
0.02421285 0.20576475 0.76687157
0.90110647 0.31016553 0.59485263
0.85047047 0.44792249 0.94392251
0.14508254 0.32384896 0.73464711
0.09972142 0.43791719 0.81655290
0.40446680 0.47081437 0.11984052
0.39378766 0.27900035 0.42149186
0.68692100 0.47935272 0.19730881
0.65804538 0.32840745 0.35709268
0.33322638 0.32508587 0.01289722
0.43730869 0.43530954 0.51606404
0.57038342 0.35272341 0.14581541
0.68924564 0.41834413 0.39611701
0.24810916 0.51815338 0.52960986
0.28441422 0.23427474 0.87114763
0.65227857 0.56941550 0.65741653
0.53900357 0.21295544 0.75003397
0.40513620 0.32370183 0.61983387
0.37897978 0.43390926 0.91226907
0.66969985 0.33830339 0.73304503
0.62778719 0.46355957 0.78822600
0.71433587 0.62959528 0.75738294
0.53085386 0.64542231 0.56469585
0.48558681 0.60139396 0.60265593
position of ions in cartesian coordinates (Angst):
7.03613918 10.43484930 1.14783229
6.56316200 4.63200481 4.57390904
0.96196764 8.83608728 2.14206908
0.82943701 5.69547866 3.69476862
6.28802031 6.59195655 0.21037181
7.36498740 8.40085930 5.70610382
0.64092199 6.57410462 1.48905535
1.53551749 8.03578809 4.24051493
6.51457105 10.69401643 5.36062573
5.93888763 4.82163948 9.49894964
0.19990668 10.29329858 7.25831882
0.18554549 4.04597286 8.31078659
6.90526899 6.09881583 6.44657261
6.51724026 8.80754471 10.22953366
1.11178201 6.36787449 7.96156174
0.76417521 8.61080950 8.84919608
3.09946954 9.25767004 1.29874287
3.01763422 5.48601178 4.56781687
5.26394432 9.42556047 2.13828687
5.04266755 6.45750853 3.86990622
2.55354707 6.39219597 0.13977053
3.35114022 8.55953502 5.59272018
4.37090519 6.93563568 1.58023951
5.28175826 8.22594246 4.29282303
1.90128530 10.18850173 5.73951975
2.17949461 4.60656764 9.44085336
4.99847591 11.19647392 7.12459386
4.13043826 4.18736411 8.12831314
3.10459921 6.36498145 6.71730081
2.90415995 8.53200117 9.88649710
5.13197692 6.65209339 7.94419958
4.81079602 9.11501818 8.54221010
5.47402721 12.37979495 8.20795584
4.06798621 12.69100342 6.11975575
3.72110028 11.82526957 6.53113900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 254502. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1481 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5995833E+03 (-0.3892938E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12179.82656311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.37061285
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00390373
eigenvalues EBANDS = -199.22309943
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.58330174 eV
energy without entropy = 599.57939802 energy(sigma->0) = 599.58200050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.6886551E+03 (-0.6566323E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12179.82656311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.37061285
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00373818
eigenvalues EBANDS = -887.87057060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07181133 eV
energy without entropy = -89.06807315 energy(sigma->0) = -89.07056527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.7269270E+02 (-0.7112046E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12179.82656311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.37061285
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00738936
eigenvalues EBANDS = -960.57439722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.76451040 eV
energy without entropy = -161.77189977 energy(sigma->0) = -161.76697352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2576274E+01 (-0.2561663E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12179.82656311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.37061285
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01121795
eigenvalues EBANDS = -963.15449936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.34078396 eV
energy without entropy = -164.35200191 energy(sigma->0) = -164.34452327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) :-0.1306077E+00 (-0.1305489E+00)
number of electron 136.0000014 magnetization 30.3092036
augmentation part -7.0063849 magnetization 26.9303195
Broyden mixing:
rms(total) = 0.26270E+01 rms(broyden)= 0.26267E+01
rms(prec ) = 0.27442E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12179.82656311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.37061285
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01131568
eigenvalues EBANDS = -963.28520475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.47139162 eV
energy without entropy = -164.48270730 energy(sigma->0) = -164.47516352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.2552356E+02 (-0.6844949E+01)
number of electron 136.0000016 magnetization 25.2839231
augmentation part -7.0357894 magnetization 21.8718595
Broyden mixing:
rms(total) = 0.16162E+01 rms(broyden)= 0.16159E+01
rms(prec ) = 0.16723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12275.16505335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.44866819
PAW double counting = 6159.30171741 -5599.79754113
entropy T*S EENTRO = -0.01471818
eigenvalues EBANDS = -860.45296362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.94783417 eV
energy without entropy = -138.93311599 energy(sigma->0) = -138.94292811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) : 0.1376364E+01 (-0.1699358E+01)
number of electron 136.0000015 magnetization 20.8573105
augmentation part -7.1057200 magnetization 17.4008147
Broyden mixing:
rms(total) = 0.10739E+01 rms(broyden)= 0.10738E+01
rms(prec ) = 0.11032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
1.5055 0.7231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12338.04680543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.19449928
PAW double counting = 9481.82109789 -8923.44261556
entropy T*S EENTRO = -0.00567624
eigenvalues EBANDS = -798.33236453
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.57147025 eV
energy without entropy = -137.56579401 energy(sigma->0) = -137.56957817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.1811424E+01 (-0.2750411E+00)
number of electron 136.0000015 magnetization 16.1496158
augmentation part -7.0787781 magnetization 12.9296259
Broyden mixing:
rms(total) = 0.71461E+00 rms(broyden)= 0.71460E+00
rms(prec ) = 0.72740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
2.1778 1.0104 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12374.82787826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.45575867
PAW double counting = 11793.31159795 -11235.42136890
entropy T*S EENTRO = -0.00582503
eigenvalues EBANDS = -762.61305401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.38289403 eV
energy without entropy = -139.37706899 energy(sigma->0) = -139.38095235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.5089001E+01 (-0.3041196E+00)
number of electron 136.0000015 magnetization 13.5189193
augmentation part -6.9905949 magnetization 10.9509431
Broyden mixing:
rms(total) = 0.52974E+00 rms(broyden)= 0.52970E+00
rms(prec ) = 0.53737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.4910 1.0567 0.7933 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12403.92853229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.53671103
PAW double counting = 13149.26370492 -12591.55978944
entropy T*S EENTRO = -0.00271336
eigenvalues EBANDS = -736.33724696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.47189527 eV
energy without entropy = -144.46918191 energy(sigma->0) = -144.47099082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.3516869E+01 (-0.1040243E+00)
number of electron 136.0000015 magnetization 7.8233805
augmentation part -6.9649918 magnetization 5.5898223
Broyden mixing:
rms(total) = 0.42795E+00 rms(broyden)= 0.42794E+00
rms(prec ) = 0.43293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
2.9005 1.2491 1.2491 0.7786 0.6037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12419.80371983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.94040771
PAW double counting = 13468.22208394 -12910.56032403
entropy T*S EENTRO = 0.00137873
eigenvalues EBANDS = -722.53716874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.98876475 eV
energy without entropy = -147.99014347 energy(sigma->0) = -147.98922432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.9711952E+01 (-0.7560817E+00)
number of electron 136.0000015 magnetization 4.6669128
augmentation part -6.9665020 magnetization 3.0894009
Broyden mixing:
rms(total) = 0.29163E+00 rms(broyden)= 0.29158E+00
rms(prec ) = 0.30391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
4.2058 2.0267 0.8983 0.8983 0.7368 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12441.76084302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.01417865
PAW double counting = 13575.85010123 -13018.06916543
entropy T*S EENTRO = -0.01153885
eigenvalues EBANDS = -705.32448466
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.70071649 eV
energy without entropy = -157.68917764 energy(sigma->0) = -157.69687020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.5598286E+01 (-0.4363062E+00)
number of electron 136.0000015 magnetization 3.7848460
augmentation part -6.9734844 magnetization 3.1401337
Broyden mixing:
rms(total) = 0.25215E+00 rms(broyden)= 0.25213E+00
rms(prec ) = 0.27363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
4.3726 2.1683 0.7844 0.7844 0.8181 0.6441 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12441.99590292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.62226591
PAW double counting = 13277.11842791 -12719.10215190
entropy T*S EENTRO = -0.00562783
eigenvalues EBANDS = -707.32087510
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.29900284 eV
energy without entropy = -163.29337502 energy(sigma->0) = -163.29712690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1607810E+01 (-0.1137762E+00)
number of electron 136.0000015 magnetization 2.0615233
augmentation part -6.9577595 magnetization 1.7601582
Broyden mixing:
rms(total) = 0.18639E+00 rms(broyden)= 0.18638E+00
rms(prec ) = 0.20405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
5.0631 2.4455 1.0300 1.0300 1.1061 0.8973 0.6450 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12436.16294527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.84004896
PAW double counting = 13065.54326853 -12507.41911715
entropy T*S EENTRO = 0.01261447
eigenvalues EBANDS = -713.66997757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.90681305 eV
energy without entropy = -164.91942752 energy(sigma->0) = -164.91101787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.1932006E+01 (-0.2001807E+00)
number of electron 136.0000015 magnetization 0.9739935
augmentation part -6.9469645 magnetization 0.9287114
Broyden mixing:
rms(total) = 0.96074E-01 rms(broyden)= 0.96056E-01
rms(prec ) = 0.10701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
6.4274 2.5044 1.3597 1.0041 1.0041 0.8830 0.8830 0.6142 0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12424.17214694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.39239474
PAW double counting = 12763.37431645 -12205.13387133
entropy T*S EENTRO = 0.04472452
eigenvalues EBANDS = -726.18884007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.83881921 eV
energy without entropy = -166.88354372 energy(sigma->0) = -166.85372738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.8640419E+00 (-0.7111595E-01)
number of electron 136.0000015 magnetization 0.7423429
augmentation part -6.9450739 magnetization 0.7191245
Broyden mixing:
rms(total) = 0.65465E-01 rms(broyden)= 0.65455E-01
rms(prec ) = 0.76582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
6.8780 2.4929 1.5672 0.9873 0.9873 1.0298 0.8802 0.7414 0.5864 0.5864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12416.72251079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.17396115
PAW double counting = 12719.27280120 -12161.00288031
entropy T*S EENTRO = 0.04787118
eigenvalues EBANDS = -733.75357411
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.70286109 eV
energy without entropy = -167.75073227 energy(sigma->0) = -167.71881815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.3709421E+00 (-0.1106186E-01)
number of electron 136.0000015 magnetization 0.5484371
augmentation part -6.9404148 magnetization 0.5285865
Broyden mixing:
rms(total) = 0.51711E-01 rms(broyden)= 0.51706E-01
rms(prec ) = 0.62627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6821
7.1952 2.5840 1.9120 1.0931 1.0931 0.8872 0.8872 0.9308 0.6941 0.6133
0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12412.13860699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60197549
PAW double counting = 12693.70664612 -12135.44460623
entropy T*S EENTRO = 0.04730144
eigenvalues EBANDS = -738.27195500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.07380324 eV
energy without entropy = -168.12110468 energy(sigma->0) = -168.08957039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.2903687E+00 (-0.5067347E-02)
number of electron 136.0000015 magnetization 0.3177005
augmentation part -6.9438325 magnetization 0.3010590
Broyden mixing:
rms(total) = 0.30025E-01 rms(broyden)= 0.30024E-01
rms(prec ) = 0.38294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
7.3708 2.4899 2.4899 1.1830 1.1830 1.0156 1.0156 0.9877 0.7550 0.6525
0.6174 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12406.57504890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97943868
PAW double counting = 12696.77530431 -12138.53606510
entropy T*S EENTRO = 0.04675569
eigenvalues EBANDS = -743.72507215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.36417194 eV
energy without entropy = -168.41092762 energy(sigma->0) = -168.37975717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.1723792E+00 (-0.5045793E-02)
number of electron 136.0000015 magnetization 0.1895639
augmentation part -6.9537023 magnetization 0.1777986
Broyden mixing:
rms(total) = 0.25983E-01 rms(broyden)= 0.25964E-01
rms(prec ) = 0.30615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
7.4790 2.7619 2.7619 1.3694 1.0879 1.0879 0.9833 0.9833 0.7995 0.7995
0.6186 0.6124 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12401.44054035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.21070466
PAW double counting = 12736.97500354 -12178.77308029
entropy T*S EENTRO = 0.04654372
eigenvalues EBANDS = -748.76316596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.53655109 eV
energy without entropy = -168.58309481 energy(sigma->0) = -168.55206566
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----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.5387771E-01 (-0.1019691E-02)
number of electron 136.0000015 magnetization 0.1521405
augmentation part -6.9573286 magnetization 0.1480066
Broyden mixing:
rms(total) = 0.23499E-01 rms(broyden)= 0.23495E-01
rms(prec ) = 0.26419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
7.4869 2.7122 2.7122 1.6606 1.1655 1.1655 1.0367 0.8705 0.8705 0.7171
0.7171 0.6154 0.6109 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8901.54160521
-Hartree energ DENC = -12398.25632008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.33936402
PAW double counting = 12725.37343434 -12167.17346848
entropy T*S EENTRO = 0.04668598
eigenvalues EBANDS = -751.87078945
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.59042880 eV
energy without entropy = -168.63711478 energy(sigma->0) = -168.60599079
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----------------------------------------- Iteration 1( 20) ---------------------------------------