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 14:58:18
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 0.939 0.536 0.075- 19 2.31 3 2.41 14 2.43
2 0.853 0.310 0.394- 20 2.31 13 2.32 4 2.35 24 2.47
3 0.135 0.456 0.173- 8 2.32 17 2.38 7 2.40 1 2.41
4 0.145 0.310 0.328- 7 2.35 2 2.35 8 2.37 18 2.44
5 0.821 0.328 0.032- 7 2.35 14 2.35 23 2.38 10 2.39
6 0.952 0.456 0.515- 8 2.35 24 2.41 13 2.41 9 2.45 11 2.52
7 0.099 0.339 0.121- 21 2.34 4 2.35 5 2.35 3 2.40
8 0.177 0.427 0.378- 3 2.32 6 2.35 22 2.35 4 2.37
9 0.893 0.575 0.566- 11 2.33 27 2.41 6 2.45
10 0.778 0.253 0.861- 28 2.37 5 2.39 12 2.40 31 2.46
11 0.118 0.523 0.676- 9 2.33 16 2.33 25 2.39 6 2.52
12 0.015 0.225 0.727- 26 2.36 10 2.40 15 2.52
13 0.916 0.342 0.595- 31 2.29 2 2.32 15 2.38 6 2.41
14 0.862 0.438 0.950- 32 2.33 5 2.35 16 2.38 1 2.43
15 0.174 0.337 0.715- 29 2.36 16 2.37 13 2.38 26 2.48 12 2.52
16 0.119 0.439 0.827- 30 2.31 11 2.33 15 2.37 14 2.38
17 0.437 0.452 0.125- 30 2.31 19 2.33 3 2.38 23 2.45
18 0.340 0.238 0.449- 20 2.31 29 2.43 4 2.44
19 0.716 0.486 0.184- 1 2.31 17 2.33 24 2.36
20 0.569 0.284 0.339- 2 2.31 18 2.31 23 2.37
21 0.335 0.315 0.991- 7 2.34 26 2.35 30 2.37 23 2.37
22 0.450 0.439 0.475- 8 2.35 29 2.36 25 2.37 24 2.41
23 0.553 0.336 0.142- 20 2.37 21 2.37 5 2.38 17 2.45
24 0.726 0.425 0.372- 19 2.36 6 2.41 22 2.41 2 2.47
25 0.400 0.541 0.587- 33 1.68 27 2.35 22 2.37 11 2.39
26 0.284 0.237 0.830- 21 2.35 12 2.36 28 2.42 15 2.48
27 0.656 0.549 0.705- 34 1.67 25 2.35 32 2.37 9 2.41
28 0.557 0.215 0.725- 10 2.37 26 2.42 31 2.51
29 0.414 0.334 0.579- 15 2.36 22 2.36 31 2.40 18 2.43
30 0.389 0.427 0.919- 32 2.31 16 2.31 17 2.31 21 2.37
31 0.666 0.335 0.710- 13 2.29 32 2.34 29 2.40 10 2.46 28 2.51
32 0.640 0.442 0.804- 30 2.31 14 2.33 31 2.34 27 2.37
33 0.377 0.605 0.485- 35 1.00 25 1.68
34 0.642 0.607 0.816- 36 0.98 27 1.67
35 0.301 0.642 0.514- 33 1.00
36 0.742 0.611 0.872- 34 0.98
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)
0.939457390 0.536214780 0.074710180
0.852733580 0.309803740 0.393557170
0.134746750 0.456458520 0.172911330
0.144878030 0.310183280 0.328386610
0.820736390 0.328305330 0.031746990
0.952036330 0.456187130 0.514887060
0.099123510 0.338767100 0.120713990
0.177233190 0.426748960 0.377939090
0.892841780 0.575312430 0.566336120
0.778368590 0.253063540 0.861430350
0.117700360 0.522880170 0.675734020
0.015451910 0.224733150 0.726776570
0.915785180 0.342437200 0.594549760
0.862449390 0.438070130 0.950408370
0.174218390 0.336985430 0.715314350
0.119096540 0.438553900 0.827227370
0.437231220 0.452311310 0.125102370
0.339780930 0.238097310 0.449112220
0.716128960 0.485717680 0.184017170
0.569091400 0.284220750 0.338783560
0.335498950 0.314536860 0.990799700
0.449654450 0.439109840 0.474762690
0.552587650 0.336323240 0.141919290
0.725919480 0.424622800 0.371702810
0.399632540 0.540813690 0.586618500
0.284409920 0.236945510 0.829977760
0.656201570 0.548672500 0.704548760
0.556830900 0.214792170 0.725037560
0.413776600 0.334414850 0.578898190
0.389373220 0.426673500 0.919385680
0.665820500 0.335079400 0.709571700
0.639511550 0.441664850 0.803758370
0.377466850 0.604679510 0.484633100
0.642247610 0.607054900 0.816312640
0.300649960 0.642290070 0.513851370
0.742391990 0.610820500 0.871947640
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)
0.93945739 0.53621478 0.07471018
0.85273358 0.30980374 0.39355717
0.13474675 0.45645852 0.17291133
0.14487803 0.31018328 0.32838661
0.82073639 0.32830533 0.03174699
0.95203633 0.45618713 0.51488706
0.09912351 0.33876710 0.12071399
0.17723319 0.42674896 0.37793909
0.89284178 0.57531243 0.56633612
0.77836859 0.25306354 0.86143035
0.11770036 0.52288017 0.67573402
0.01545191 0.22473315 0.72677657
0.91578518 0.34243720 0.59454976
0.86244939 0.43807013 0.95040837
0.17421839 0.33698543 0.71531435
0.11909654 0.43855390 0.82722737
0.43723122 0.45231131 0.12510237
0.33978093 0.23809731 0.44911222
0.71612896 0.48571768 0.18401717
0.56909140 0.28422075 0.33878356
0.33549895 0.31453686 0.99079970
0.44965445 0.43910984 0.47476269
0.55258765 0.33632324 0.14191929
0.72591948 0.42462280 0.37170281
0.39963254 0.54081369 0.58661850
0.28440992 0.23694551 0.82997776
0.65620157 0.54867250 0.70454876
0.55683090 0.21479217 0.72503756
0.41377660 0.33441485 0.57889819
0.38937322 0.42667350 0.91938568
0.66582050 0.33507940 0.70957170
0.63951155 0.44166485 0.80375837
0.37746685 0.60467951 0.48463310
0.64224761 0.60705490 0.81631264
0.30064996 0.64229007 0.51385137
0.74239199 0.61082050 0.87194764
position of ions in cartesian coordinates (Angst):
7.19915593 10.54364484 0.80965365
6.53458270 6.09170192 4.26508138
1.03257782 8.97538952 1.87388504
1.11021483 6.09916485 3.55881107
6.28938503 6.45550053 0.34405038
7.29554960 8.97005316 5.57996494
0.75959337 6.66121136 1.30820890
1.35815566 8.39120748 4.09582418
6.84193584 11.31242584 6.13753178
5.96471634 4.97601369 9.33554467
0.90194963 10.28144507 7.32310527
0.11840953 4.41895040 7.87626665
7.01775341 6.73337691 6.44329033
6.60903592 8.61381677 10.29982261
1.33505294 6.62617821 7.75204759
0.91264870 8.62332919 8.96487809
3.35054656 8.89384252 1.35576691
2.60377524 4.68173122 4.86714590
5.48776783 9.55071531 1.99424192
4.36100431 5.58866103 3.67148552
2.57096200 6.18476973 10.73755396
3.44574702 8.63426069 5.14512671
4.23453442 6.61315750 1.53801624
5.56279357 8.34940058 4.02823999
3.06242412 10.63407367 6.35733721
2.17946166 4.65908326 8.99468478
5.02853825 10.78860223 7.63537809
4.26705087 4.22347992 7.85742055
3.17081146 6.57563264 6.27367020
2.98380592 8.38972370 9.96362165
5.10224907 6.58869975 7.68981300
4.90064096 8.68450011 8.71053843
2.89256622 11.88987367 5.25209491
4.92160766 11.93658120 8.84659232
2.30391071 12.62941388 5.56874090
5.68902406 12.01062457 9.44952328
--------------------------------------------------------------------------------------------------------
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 258494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3287. 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 1359
Maximum index for augmentation-charges 1479 (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) : 0.6601062E+03 (-0.4147577E+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 = 9142.31336145
-Hartree energ DENC = -12810.01580104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.98766869
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00533679
eigenvalues EBANDS = -211.24274905
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 660.10623605 eV
energy without entropy = 660.10089926 energy(sigma->0) = 660.10445712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.7484152E+03 (-0.7107475E+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 = 9142.31336145
-Hartree energ DENC = -12810.01580104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.98766869
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01766793
eigenvalues EBANDS = -959.63491009
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.30892971 eV
energy without entropy = -88.29126179 energy(sigma->0) = -88.30304040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.8775320E+02 (-0.8618736E+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 = 9142.31336145
-Hartree energ DENC = -12810.01580104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.98766869
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01067588
eigenvalues EBANDS = -1047.39510206
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.06212963 eV
energy without entropy = -176.05145376 energy(sigma->0) = -176.05857101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.3017041E+01 (-0.3001661E+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 = 9142.31336145
-Hartree energ DENC = -12810.01580104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.98766869
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00859561
eigenvalues EBANDS = -1050.41422374
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.07917105 eV
energy without entropy = -179.07057543 energy(sigma->0) = -179.07630584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1236898E+00 (-0.1236351E+00)
number of electron 141.9999971 magnetization 30.9899575
augmentation part -6.0803057 magnetization 28.7903085
Broyden mixing:
rms(total) = 0.28677E+01 rms(broyden)= 0.28671E+01
rms(prec ) = 0.29875E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -12810.01580104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.98766869
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00857890
eigenvalues EBANDS = -1050.53793026
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.20286086 eV
energy without entropy = -179.19428196 energy(sigma->0) = -179.20000122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.3297740E+02 (-0.7977515E+01)
number of electron 141.9999968 magnetization 26.0315130
augmentation part -6.2273612 magnetization 23.4250730
Broyden mixing:
rms(total) = 0.16969E+01 rms(broyden)= 0.16966E+01
rms(prec ) = 0.17568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -12922.11026440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.39266687
PAW double counting = 6674.12206610 -6116.75202456
entropy T*S EENTRO = -0.00102445
eigenvalues EBANDS = -928.86227573
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.22545968 eV
energy without entropy = -146.22443523 energy(sigma->0) = -146.22511820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.3463058E+01 (-0.2196109E+01)
number of electron 141.9999970 magnetization 21.8803551
augmentation part -6.4120618 magnetization 19.3521918
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11718E+01
rms(prec ) = 0.12060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
1.3173 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -12990.32313671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.90001801
PAW double counting = 10047.04297619 -9490.84197873
entropy T*S EENTRO = 0.00271698
eigenvalues EBANDS = -863.43980728
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.68851732 eV
energy without entropy = -149.69123429 energy(sigma->0) = -149.68942298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.9892829E+00 (-0.2548270E+00)
number of electron 141.9999970 magnetization 16.3447458
augmentation part -6.3666742 magnetization 13.9630898
Broyden mixing:
rms(total) = 0.79474E+00 rms(broyden)= 0.79472E+00
rms(prec ) = 0.80908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
2.0380 1.0465 0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13018.03225143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.14996480
PAW double counting = 12114.90948594 -11559.00543942
entropy T*S EENTRO = 0.00725420
eigenvalues EBANDS = -836.17761498
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.67780026 eV
energy without entropy = -150.68505446 energy(sigma->0) = -150.68021833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.6262163E+01 (-0.4119171E+00)
number of electron 141.9999970 magnetization 13.8289838
augmentation part -6.2189382 magnetization 12.0079698
Broyden mixing:
rms(total) = 0.58888E+00 rms(broyden)= 0.58880E+00
rms(prec ) = 0.60010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.3745 1.0414 0.7063 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13050.73982023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.86408726
PAW double counting = 13798.56181023 -13242.87016609
entropy T*S EENTRO = -0.01251254
eigenvalues EBANDS = -806.78591744
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.93996309 eV
energy without entropy = -156.92745055 energy(sigma->0) = -156.93579224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.3726709E+01 (-0.1126156E+00)
number of electron 141.9999970 magnetization 8.1873728
augmentation part -6.2015654 magnetization 6.7305021
Broyden mixing:
rms(total) = 0.47354E+00 rms(broyden)= 0.47353E+00
rms(prec ) = 0.48017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
2.8095 1.1490 1.1490 0.7775 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13069.31911495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.26825904
PAW double counting = 14229.08779162 -13673.51432019
entropy T*S EENTRO = -0.02583681
eigenvalues EBANDS = -790.39766330
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.66667243 eV
energy without entropy = -160.64083562 energy(sigma->0) = -160.65806016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.9732886E+01 (-0.7968488E+00)
number of electron 141.9999970 magnetization 4.0975170
augmentation part -6.2565773 magnetization 3.7017622
Broyden mixing:
rms(total) = 0.36861E+00 rms(broyden)= 0.36851E+00
rms(prec ) = 0.38525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
4.0448 1.7509 0.8934 0.8128 0.8128 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13097.23698965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.78438808
PAW double counting = 14661.17893419 -14105.63420694
entropy T*S EENTRO = -0.00983591
eigenvalues EBANDS = -767.68380212
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.39955826 eV
energy without entropy = -170.38972236 energy(sigma->0) = -170.39627963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.6595233E+01 (-0.5263599E+00)
number of electron 141.9999970 magnetization 2.0631239
augmentation part -6.2686666 magnetization 2.0712999
Broyden mixing:
rms(total) = 0.27963E+00 rms(broyden)= 0.27960E+00
rms(prec ) = 0.30036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
5.1309 2.3422 0.9418 0.9418 0.8535 0.6011 0.7071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13096.83952742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.03216544
PAW double counting = 14356.77425575 -13800.91859709
entropy T*S EENTRO = 0.03075901
eigenvalues EBANDS = -770.78024629
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.99479125 eV
energy without entropy = -177.02555026 energy(sigma->0) = -177.00504425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.3686424E+01 (-0.3951173E+00)
number of electron 141.9999970 magnetization 1.3054791
augmentation part -6.2233966 magnetization 1.3346250
Broyden mixing:
rms(total) = 0.11393E+00 rms(broyden)= 0.11381E+00
rms(prec ) = 0.13007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
6.0171 2.5181 1.0087 1.0087 0.9552 0.9552 0.6375 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13082.24967426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.16108723
PAW double counting = 13689.92845094 -13133.76336134
entropy T*S EENTRO = 0.03928620
eigenvalues EBANDS = -786.24555960
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.68121507 eV
energy without entropy = -180.72050126 energy(sigma->0) = -180.69431046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.1181604E+01 (-0.9636634E-01)
number of electron 141.9999970 magnetization 0.8792483
augmentation part -6.1942944 magnetization 0.8648411
Broyden mixing:
rms(total) = 0.78693E-01 rms(broyden)= 0.78642E-01
rms(prec ) = 0.94303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
6.4689 2.5993 1.4637 0.9835 0.9835 0.8048 0.8048 0.6250 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13072.96928625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.21644772
PAW double counting = 13491.41891090 -12935.22782782
entropy T*S EENTRO = 0.03383796
eigenvalues EBANDS = -795.67273683
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.86281953 eV
energy without entropy = -181.89665749 energy(sigma->0) = -181.87409885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.4043544E+00 (-0.1613365E-01)
number of electron 141.9999970 magnetization 0.4036677
augmentation part -6.1984655 magnetization 0.3860663
Broyden mixing:
rms(total) = 0.51110E-01 rms(broyden)= 0.51105E-01
rms(prec ) = 0.63122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
6.8756 2.4315 2.2783 1.0155 1.0155 0.9326 0.9326 0.7081 0.6175 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13064.38897896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.74286186
PAW double counting = 13483.45068404 -12927.26445695
entropy T*S EENTRO = 0.03245404
eigenvalues EBANDS = -804.12474448
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.26717393 eV
energy without entropy = -182.29962797 energy(sigma->0) = -182.27799195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.3576268E+00 (-0.9400063E-02)
number of electron 141.9999970 magnetization 0.2625624
augmentation part -6.2079995 magnetization 0.2530925
Broyden mixing:
rms(total) = 0.24692E-01 rms(broyden)= 0.24683E-01
rms(prec ) = 0.32609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
6.9840 2.5856 2.5856 1.0153 1.0153 1.1347 0.9002 0.9002 0.6756 0.6131
0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13056.49152851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.21496271
PAW double counting = 13543.99789842 -12987.83807897
entropy T*S EENTRO = 0.03149223
eigenvalues EBANDS = -811.88035146
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.62480076 eV
energy without entropy = -182.65629299 energy(sigma->0) = -182.63529817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.1141023E+00 (-0.3755392E-02)
number of electron 141.9999970 magnetization 0.2006640
augmentation part -6.2216448 magnetization 0.1950166
Broyden mixing:
rms(total) = 0.28095E-01 rms(broyden)= 0.28076E-01
rms(prec ) = 0.32782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
6.9763 3.0385 2.6140 1.5059 1.0170 1.0170 0.9438 0.8387 0.8387 0.6861
0.6104 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9142.31336145
-Hartree energ DENC = -13052.30704187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.38490870
PAW double counting = 13576.18158427 -13020.05583640
entropy T*S EENTRO = 0.03075884
eigenvalues EBANDS = -815.97418948
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.73890311 eV
energy without entropy = -182.76966195 energy(sigma->0) = -182.74915606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------