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 14:58:16
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 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
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 !!! |
| |
| 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 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.920 0.539 0.072- 19 2.32 3 2.42 14 2.42
2 0.852 0.306 0.389- 20 2.30 13 2.33 4 2.33 24 2.44
3 0.122 0.459 0.165- 8 2.34 17 2.37 7 2.40 1 2.42
4 0.138 0.313 0.317- 2 2.33 7 2.37 8 2.38 18 2.46
5 0.805 0.332 0.017- 14 2.37 7 2.38 23 2.38 10 2.40
6 0.935 0.457 0.510- 9 2.33 8 2.34 13 2.38 24 2.46
7 0.087 0.342 0.108- 21 2.36 4 2.37 5 2.38 3 2.40
8 0.159 0.430 0.372- 3 2.34 6 2.34 22 2.37 4 2.38
9 0.924 0.574 0.550- 6 2.33 27 2.34 11 2.41
10 0.767 0.255 0.848- 28 2.37 5 2.40 12 2.40 31 2.46
11 0.125 0.539 0.708- 25 2.30 16 2.31 9 2.41
12 0.003 0.223 0.714- 26 2.37 10 2.40 15 2.51
13 0.908 0.345 0.588- 31 2.29 2 2.33 15 2.37 6 2.38
14 0.853 0.443 0.940- 16 2.36 5 2.37 1 2.42 32 2.43
15 0.160 0.335 0.713- 16 2.34 29 2.35 13 2.37 26 2.44 12 2.51
16 0.105 0.437 0.816- 30 2.30 11 2.31 15 2.34 14 2.36
17 0.423 0.454 0.117- 30 2.30 19 2.31 3 2.37 23 2.45
18 0.336 0.238 0.433- 20 2.34 29 2.41 4 2.46
19 0.703 0.481 0.178- 17 2.31 1 2.32 24 2.36
20 0.568 0.289 0.328- 2 2.30 18 2.34 23 2.34
21 0.326 0.315 0.980- 26 2.35 7 2.36 23 2.37 30 2.38
22 0.440 0.436 0.464- 25 2.34 8 2.37 29 2.38 24 2.39
23 0.541 0.339 0.132- 20 2.34 21 2.37 5 2.38 17 2.45
24 0.713 0.417 0.363- 19 2.36 22 2.39 2 2.44 6 2.46
25 0.388 0.520 0.611- 33 1.73 11 2.30 22 2.34
26 0.268 0.236 0.824- 21 2.35 12 2.37 28 2.42 15 2.44
27 0.711 0.554 0.700- 34 1.61 33 2.19 9 2.34 32 2.46
28 0.540 0.217 0.716- 10 2.37 26 2.42 31 2.52
29 0.392 0.332 0.571- 15 2.35 22 2.38 31 2.41 18 2.41
30 0.372 0.429 0.913- 17 2.30 16 2.30 32 2.33 21 2.38
31 0.651 0.337 0.696- 13 2.29 32 2.36 29 2.41 10 2.46 28 2.52
32 0.617 0.445 0.789- 30 2.33 31 2.36 14 2.43 27 2.46
33 0.496 0.596 0.591- 35 1.00 25 1.73 27 2.19
34 0.671 0.609 0.807- 36 0.97 27 1.61
35 0.431 0.634 0.632- 33 1.00
36 0.740 0.605 0.882- 34 0.97
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)
0.920414090 0.538949970 0.072367460
0.851749620 0.306382710 0.388855060
0.121722820 0.459212820 0.164548670
0.137888020 0.312817950 0.316965990
0.805398870 0.332335870 0.016867260
0.935276390 0.457274090 0.509831400
0.086511710 0.341783120 0.108198570
0.159490710 0.429890170 0.371648690
0.924189550 0.573583890 0.549758990
0.767113100 0.255302300 0.847522330
0.125498140 0.538602320 0.708193100
0.002982730 0.223027900 0.713571930
0.907759270 0.344897420 0.587954380
0.852827790 0.443469560 0.940044430
0.160381610 0.334988450 0.712818520
0.105252200 0.437439860 0.816105020
0.422725930 0.454080020 0.116834820
0.335747160 0.238264220 0.433212550
0.703098080 0.480891630 0.177924120
0.567833910 0.289454290 0.327882520
0.326307550 0.315200060 0.980304260
0.440013910 0.435661430 0.464072990
0.541092340 0.338533550 0.131931100
0.712715480 0.417354570 0.362785250
0.388145920 0.520076440 0.611265760
0.267649050 0.235601540 0.823941990
0.710985780 0.553781760 0.700203470
0.539646600 0.217271750 0.716347160
0.392335120 0.331776300 0.571108360
0.372199360 0.429172250 0.912617470
0.651445480 0.337020200 0.696264890
0.617462860 0.444848950 0.789204660
0.496194340 0.596372200 0.590740800
0.670872740 0.608622240 0.807117820
0.430512640 0.634243110 0.632112720
0.739622700 0.605361090 0.882245830
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
36 36
----------------------------------------------------------------------------------------
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= 108
number of dos NEDOS = 301 number of ions NIONS = 36
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 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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)
0.92041409 0.53894997 0.07236746
0.85174962 0.30638271 0.38885506
0.12172282 0.45921282 0.16454867
0.13788802 0.31281795 0.31696599
0.80539887 0.33233587 0.01686726
0.93527639 0.45727409 0.50983140
0.08651171 0.34178312 0.10819857
0.15949071 0.42989017 0.37164869
0.92418955 0.57358389 0.54975899
0.76711310 0.25530230 0.84752233
0.12549814 0.53860232 0.70819310
0.00298273 0.22302790 0.71357193
0.90775927 0.34489742 0.58795438
0.85282779 0.44346956 0.94004443
0.16038161 0.33498845 0.71281852
0.10525220 0.43743986 0.81610502
0.42272593 0.45408002 0.11683482
0.33574716 0.23826422 0.43321255
0.70309808 0.48089163 0.17792412
0.56783391 0.28945429 0.32788252
0.32630755 0.31520006 0.98030426
0.44001391 0.43566143 0.46407299
0.54109234 0.33853355 0.13193110
0.71271548 0.41735457 0.36278525
0.38814592 0.52007644 0.61126576
0.26764905 0.23560154 0.82394199
0.71098578 0.55378176 0.70020347
0.53964660 0.21727175 0.71634716
0.39233512 0.33177630 0.57110836
0.37219936 0.42917225 0.91261747
0.65144548 0.33702020 0.69626489
0.61746286 0.44484895 0.78920466
0.49619434 0.59637220 0.59074080
0.67087274 0.60862224 0.80711782
0.43051264 0.63424311 0.63211272
0.73962270 0.60536109 0.88224583
position of ions in cartesian coordinates (Angst):
7.05322521 10.59742716 0.78426498
6.52704251 6.02443387 4.21412339
0.93277414 9.02954760 1.78325672
1.05664969 6.15097063 3.43504284
6.17185208 6.53475345 0.18279488
7.16711650 8.99142616 5.52517544
0.66294788 6.72051567 1.17257603
1.22219326 8.45297340 4.02765348
7.08215694 11.27843739 5.95788111
5.87846440 5.02003466 9.18481985
0.96170480 10.59059128 7.67487275
0.02285696 4.38541990 7.73316453
6.95625006 6.78175246 6.37181448
6.53530464 8.71998631 10.18750590
1.22902032 6.58691139 7.72499963
0.80655813 8.60142371 8.84434229
3.23939107 8.92862084 1.26616932
2.57286406 4.68501318 4.69483704
5.38791090 9.45582021 1.92820995
4.35136804 5.69156865 3.55334812
2.50052739 6.19781030 10.62381214
3.37187059 8.56645426 5.02927965
4.14644471 6.65661905 1.42977163
5.46160999 8.20648465 3.93159808
2.97440100 10.22631505 6.62444597
2.05102144 4.63265664 8.92927357
5.44835513 10.88906613 7.58828706
4.13536586 4.27223615 7.76324042
3.00650326 6.52375056 6.18924979
2.85220092 8.43885687 9.89027280
4.99209186 6.62686189 7.54560364
4.73167964 8.74710939 8.55281609
3.80238685 11.72652621 6.40201164
5.14096489 11.96739997 8.74694567
3.29906141 12.47118570 6.85036990
5.66780271 11.90327565 9.56112744
--------------------------------------------------------------------------------------------------------
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 258491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3284. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1485 (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 : 1728
total energy-change (2. order) : 0.6669218E+03 (-0.4146471E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13052.28053720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.47839531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00744082
eigenvalues EBANDS = -208.42372147
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.92176470 eV
energy without entropy = 666.92920552 energy(sigma->0) = 666.92424497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.7527645E+03 (-0.7152827E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13052.28053720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.47839531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00549145
eigenvalues EBANDS = -961.19016276
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.84272723 eV
energy without entropy = -85.83723577 energy(sigma->0) = -85.84089674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.8844919E+02 (-0.8675997E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13052.28053720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.47839531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01634057
eigenvalues EBANDS = -1049.62850581
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.29191940 eV
energy without entropy = -174.27557883 energy(sigma->0) = -174.28647254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.3259534E+01 (-0.3236996E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13052.28053720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.47839531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01811128
eigenvalues EBANDS = -1052.88626936
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.55145366 eV
energy without entropy = -177.53334238 energy(sigma->0) = -177.54541656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) :-0.1338005E+00 (-0.1337347E+00)
number of electron 142.0000017 magnetization 31.0866424
augmentation part -6.1457521 magnetization 28.2123916
Broyden mixing:
rms(total) = 0.28285E+01 rms(broyden)= 0.28279E+01
rms(prec ) = 0.29453E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13052.28053720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.47839531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01808074
eigenvalues EBANDS = -1053.02010038
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.68525414 eV
energy without entropy = -177.66717340 energy(sigma->0) = -177.67922723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) : 0.3054826E+02 (-0.7702313E+01)
number of electron 142.0000013 magnetization 26.1632894
augmentation part -6.3091930 magnetization 23.2263969
Broyden mixing:
rms(total) = 0.16790E+01 rms(broyden)= 0.16787E+01
rms(prec ) = 0.17348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13158.49224270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.38867031
PAW double counting = 6637.51447689 -6080.05655983
entropy T*S EENTRO = -0.02913527
eigenvalues EBANDS = -938.22033216
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.13699168 eV
energy without entropy = -147.10785641 energy(sigma->0) = -147.12727992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.1474853E+01 (-0.1661952E+01)
number of electron 142.0000012 magnetization 21.4101542
augmentation part -6.4279354 magnetization 18.5727136
Broyden mixing:
rms(total) = 0.11201E+01 rms(broyden)= 0.11200E+01
rms(prec ) = 0.11496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
1.3669 0.7648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13223.74106673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.06930581
PAW double counting = 9921.52786856 -9365.14498385
entropy T*S EENTRO = -0.02324870
eigenvalues EBANDS = -874.69657997
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.61184480 eV
energy without entropy = -148.58859610 energy(sigma->0) = -148.60409523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.1431039E+01 (-0.2433291E+00)
number of electron 142.0000013 magnetization 16.4577739
augmentation part -6.3765887 magnetization 13.7579131
Broyden mixing:
rms(total) = 0.75877E+00 rms(broyden)= 0.75874E+00
rms(prec ) = 0.77041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
2.1511 1.0067 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13259.84682410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.30766071
PAW double counting = 12244.78858224 -11688.82472341
entropy T*S EENTRO = -0.02261877
eigenvalues EBANDS = -839.36511073
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.04288379 eV
energy without entropy = -150.02026502 energy(sigma->0) = -150.03534420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.5341563E+01 (-0.2619358E+00)
number of electron 142.0000014 magnetization 13.3842242
augmentation part -6.2606433 magnetization 11.2719458
Broyden mixing:
rms(total) = 0.55546E+00 rms(broyden)= 0.55543E+00
rms(prec ) = 0.56380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.4463 1.0103 0.8316 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13292.90608129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.44645486
PAW double counting = 13676.67893309 -13120.95299838
entropy T*S EENTRO = -0.01439142
eigenvalues EBANDS = -809.27892515
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.38444631 eV
energy without entropy = -155.37005489 energy(sigma->0) = -155.37964917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.4556776E+01 (-0.1380690E+00)
number of electron 142.0000014 magnetization 7.4978379
augmentation part -6.2501450 magnetization 5.5826063
Broyden mixing:
rms(total) = 0.42818E+00 rms(broyden)= 0.42817E+00
rms(prec ) = 0.43230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
3.1657 1.2573 1.2573 0.7904 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13312.49301927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.31170078
PAW double counting = 14109.54538571 -13553.88851984
entropy T*S EENTRO = -0.00193133
eigenvalues EBANDS = -792.32690870
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.94122250 eV
energy without entropy = -159.93929117 energy(sigma->0) = -159.94057873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1064588E+02 (-0.8134505E+00)
number of electron 142.0000013 magnetization 4.6534582
augmentation part -6.2659560 magnetization 3.1234408
Broyden mixing:
rms(total) = 0.28305E+00 rms(broyden)= 0.28300E+00
rms(prec ) = 0.29942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
4.0908 1.9982 0.8807 0.8807 0.8041 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13334.56951371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.00680074
PAW double counting = 14343.29470337 -13787.50365464
entropy T*S EENTRO = -0.01194546
eigenvalues EBANDS = -775.32536107
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.58710055 eV
energy without entropy = -170.57515510 energy(sigma->0) = -170.58311873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.5860961E+01 (-0.4734458E+00)
number of electron 142.0000013 magnetization 3.2768163
augmentation part -6.2577513 magnetization 2.7186126
Broyden mixing:
rms(total) = 0.21576E+00 rms(broyden)= 0.21575E+00
rms(prec ) = 0.23692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
4.6684 2.2674 0.9027 0.9027 0.8525 0.6542 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13328.61790983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.10002284
PAW double counting = 13870.40988995 -13314.31050444
entropy T*S EENTRO = -0.00473480
eigenvalues EBANDS = -783.36025093
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.44806119 eV
energy without entropy = -176.44332638 energy(sigma->0) = -176.44648292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1990722E+01 (-0.1528844E+00)
number of electron 142.0000013 magnetization 1.5053765
augmentation part -6.2372869 magnetization 1.3037133
Broyden mixing:
rms(total) = 0.15332E+00 rms(broyden)= 0.15330E+00
rms(prec ) = 0.17261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
5.5988 2.5339 1.0112 1.0112 1.0270 1.0270 0.6609 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13321.71060889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.56692472
PAW double counting = 13643.82273768 -13087.59283850
entropy T*S EENTRO = 0.01199448
eigenvalues EBANDS = -790.93861447
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.43878271 eV
energy without entropy = -178.45077719 energy(sigma->0) = -178.44278087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.1698100E+01 (-0.1775099E+00)
number of electron 142.0000013 magnetization 0.8702489
augmentation part -6.2340851 magnetization 0.8363651
Broyden mixing:
rms(total) = 0.80634E-01 rms(broyden)= 0.80624E-01
rms(prec ) = 0.91797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
6.6105 2.5658 1.4318 0.9987 0.9987 0.8465 0.8465 0.6277 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13307.90607078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.02932022
PAW double counting = 13370.89741218 -12814.57794337
entropy T*S EENTRO = 0.03741606
eigenvalues EBANDS = -805.09384784
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.13688228 eV
energy without entropy = -180.17429834 energy(sigma->0) = -180.14935430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.6078219E+00 (-0.4110751E-01)
number of electron 142.0000013 magnetization 0.6953455
augmentation part -6.2377842 magnetization 0.6684696
Broyden mixing:
rms(total) = 0.64016E-01 rms(broyden)= 0.64014E-01
rms(prec ) = 0.75403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
6.8572 2.5081 1.5431 1.0008 1.0008 0.9997 0.9997 0.7016 0.6026 0.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13302.59211214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.55599107
PAW double counting = 13390.98552900 -12834.67918927
entropy T*S EENTRO = 0.03956427
eigenvalues EBANDS = -810.47797669
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.74470419 eV
energy without entropy = -180.78426846 energy(sigma->0) = -180.75789228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.1786363E+00 (-0.5781848E-02)
number of electron 142.0000013 magnetization 0.4661064
augmentation part -6.2382327 magnetization 0.4420679
Broyden mixing:
rms(total) = 0.44375E-01 rms(broyden)= 0.44375E-01
rms(prec ) = 0.55036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6653
7.0816 2.6175 1.8575 1.0128 1.0128 1.1235 0.8448 0.8448 0.6947 0.6139
0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13297.73855326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.81781144
PAW double counting = 13368.46275815 -12812.16386513
entropy T*S EENTRO = 0.03883335
eigenvalues EBANDS = -815.24017382
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.92334046 eV
energy without entropy = -180.96217380 energy(sigma->0) = -180.93628490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1659133E+00 (-0.3995464E-02)
number of electron 142.0000013 magnetization 0.2469594
augmentation part -6.2406522 magnetization 0.2338898
Broyden mixing:
rms(total) = 0.26932E-01 rms(broyden)= 0.26931E-01
rms(prec ) = 0.33397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
7.3040 2.5786 2.5786 1.3535 1.3535 0.9941 0.9941 0.8775 0.7276 0.6423
0.6423 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13290.54620829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.13446499
PAW double counting = 13335.49584863 -12779.21047828
entropy T*S EENTRO = 0.03815054
eigenvalues EBANDS = -822.26757303
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.08925373 eV
energy without entropy = -181.12740427 energy(sigma->0) = -181.10197057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.1808553E+00 (-0.2748048E-02)
number of electron 142.0000013 magnetization 0.1688735
augmentation part -6.2441476 magnetization 0.1614533
Broyden mixing:
rms(total) = 0.15174E-01 rms(broyden)= 0.15172E-01
rms(prec ) = 0.18971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
7.3114 2.8285 2.8285 1.4911 1.0075 1.0075 1.0891 1.0891 0.8421 0.7588
0.6442 0.6135 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9388.07810290
-Hartree energ DENC = -13285.03200844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.39792989
PAW double counting = 13349.43310157 -12793.17507975
entropy T*S EENTRO = 0.03770260
eigenvalues EBANDS = -827.67136685
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -181.27010907 eV
energy without entropy = -181.30781167 energy(sigma->0) = -181.28267661
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