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 14:58:19
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 0.917 0.539 0.068- 19 2.31 3 2.42 14 2.44
2 0.845 0.307 0.386- 20 2.30 13 2.32 4 2.33 24 2.48
3 0.116 0.459 0.161- 8 2.34 17 2.37 7 2.40 1 2.42
4 0.130 0.312 0.311- 2 2.33 7 2.35 8 2.37 18 2.45
5 0.799 0.335 0.010- 7 2.37 14 2.37 10 2.39 23 2.39
6 0.931 0.458 0.504- 8 2.35 9 2.35 24 2.39 13 2.40
7 0.078 0.342 0.104- 21 2.35 4 2.35 5 2.37 3 2.40
8 0.157 0.428 0.368- 3 2.34 6 2.35 22 2.35 4 2.37
9 0.956 0.573 0.563- 27 2.31 11 2.32 6 2.35
10 0.760 0.255 0.846- 28 2.38 12 2.39 5 2.39 31 2.46
11 0.176 0.550 0.703- 35 1.49 9 2.32 25 2.33 16 2.40
12 0.998 0.230 0.712- 26 2.36 10 2.39 15 2.55
13 0.903 0.345 0.585- 31 2.29 2 2.32 15 2.37 6 2.40
14 0.846 0.446 0.929- 16 2.37 5 2.37 1 2.44 32 2.45
15 0.161 0.342 0.706- 29 2.36 13 2.37 16 2.45 26 2.51 12 2.55
16 0.112 0.449 0.818- 30 2.31 14 2.37 11 2.40 15 2.45
17 0.419 0.454 0.117- 30 2.30 19 2.31 3 2.37 23 2.45
18 0.327 0.236 0.427- 20 2.33 29 2.42 4 2.45
19 0.699 0.483 0.174- 1 2.31 17 2.31 24 2.36
20 0.561 0.287 0.326- 2 2.30 18 2.33 23 2.37
21 0.319 0.313 0.981- 26 2.33 7 2.35 30 2.36 23 2.37
22 0.437 0.432 0.454- 25 2.33 8 2.35 29 2.36 24 2.37
23 0.537 0.338 0.130- 20 2.37 21 2.37 5 2.39 17 2.45
24 0.714 0.422 0.360- 19 2.36 22 2.37 6 2.39 2 2.48
25 0.434 0.510 0.617- 33 1.65 11 2.33 22 2.33 32 2.53 27 2.57
26 0.266 0.239 0.818- 21 2.33 12 2.36 28 2.42 15 2.51
27 0.716 0.568 0.692- 34 1.63 33 1.65 9 2.31 25 2.57
28 0.537 0.217 0.710- 10 2.38 26 2.42 31 2.52
29 0.393 0.330 0.564- 22 2.36 15 2.36 31 2.42 18 2.42
30 0.374 0.425 0.914- 17 2.30 16 2.31 32 2.32 21 2.36
31 0.648 0.337 0.695- 13 2.29 32 2.37 29 2.42 10 2.46 28 2.52
32 0.604 0.447 0.781- 30 2.32 31 2.37 14 2.45 25 2.53
33 0.544 0.582 0.604- 25 1.65 27 1.65
34 0.692 0.613 0.816- 36 0.98 27 1.63
35 0.310 0.604 0.714- 11 1.49
36 0.772 0.608 0.886- 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)
0.917139690 0.539044900 0.067633330
0.844639330 0.307240100 0.386330490
0.116110910 0.458548320 0.161132220
0.130038120 0.311510780 0.311319430
0.799454180 0.335105130 0.010337830
0.931493550 0.458181190 0.504009040
0.077822590 0.341606910 0.104290190
0.156573750 0.427683730 0.367644030
0.955958910 0.572933220 0.562607660
0.759693830 0.255379200 0.846153670
0.175713040 0.550096910 0.703255240
0.997556750 0.229600330 0.712011370
0.903252180 0.345349530 0.584952650
0.846045410 0.445657930 0.928886250
0.161467570 0.342222640 0.705579390
0.112385170 0.448767140 0.818364350
0.418946410 0.453726270 0.117318270
0.326540600 0.236496910 0.426601530
0.699360850 0.483043170 0.173793970
0.561373280 0.287218810 0.326440450
0.318556750 0.312709560 0.981384870
0.437372800 0.432301620 0.454472340
0.536981420 0.338305710 0.129579590
0.714498660 0.421523350 0.359945640
0.434123760 0.510058170 0.616828310
0.266490560 0.238514440 0.817517380
0.715882350 0.567573840 0.691841770
0.537334670 0.216961230 0.710016100
0.393423250 0.329988930 0.563585090
0.374043930 0.425036830 0.914196480
0.648010170 0.337327190 0.694518180
0.604498040 0.446580020 0.780921410
0.543816150 0.581698640 0.603995140
0.692093450 0.613454380 0.816156740
0.310276090 0.604344890 0.714040550
0.772095340 0.607754040 0.885709400
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)
0.91713969 0.53904490 0.06763333
0.84463933 0.30724010 0.38633049
0.11611091 0.45854832 0.16113222
0.13003812 0.31151078 0.31131943
0.79945418 0.33510513 0.01033783
0.93149355 0.45818119 0.50400904
0.07782259 0.34160691 0.10429019
0.15657375 0.42768373 0.36764403
0.95595891 0.57293322 0.56260766
0.75969383 0.25537920 0.84615367
0.17571304 0.55009691 0.70325524
0.99755675 0.22960033 0.71201137
0.90325218 0.34534953 0.58495265
0.84604541 0.44565793 0.92888625
0.16146757 0.34222264 0.70557939
0.11238517 0.44876714 0.81836435
0.41894641 0.45372627 0.11731827
0.32654060 0.23649691 0.42660153
0.69936085 0.48304317 0.17379397
0.56137328 0.28721881 0.32644045
0.31855675 0.31270956 0.98138487
0.43737280 0.43230162 0.45447234
0.53698142 0.33830571 0.12957959
0.71449866 0.42152335 0.35994564
0.43412376 0.51005817 0.61682831
0.26649056 0.23851444 0.81751738
0.71588235 0.56757384 0.69184177
0.53733467 0.21696123 0.71001610
0.39342325 0.32998893 0.56358509
0.37404393 0.42503683 0.91419648
0.64801017 0.33732719 0.69451818
0.60449804 0.44658002 0.78092141
0.54381615 0.58169864 0.60399514
0.69209345 0.61345438 0.81615674
0.31027609 0.60434489 0.71404055
0.77209534 0.60775404 0.88570940
position of ions in cartesian coordinates (Angst):
7.02813316 10.59929377 0.73295998
6.47255565 6.04129281 4.18676397
0.88976951 9.01648147 1.74623176
0.99649512 6.12526762 3.37384961
6.12629733 6.58920568 0.11203375
7.13812822 9.00926256 5.46207701
0.59636229 6.71705083 1.13021990
1.19984030 8.40958795 3.98425394
7.32560872 11.26564320 6.09712549
5.82160979 5.02154675 9.16998732
1.34650660 10.81661055 7.62135988
7.64437713 4.51465425 7.71625234
6.92171178 6.79064234 6.33928396
6.48333058 8.76301644 10.06658180
1.23734214 6.72915799 7.64654730
0.86121880 8.82415315 8.86882724
3.21042823 8.92166502 1.27140859
2.50231327 4.65026239 4.62319170
5.35927213 9.49812616 1.88345044
4.30185958 5.64761218 3.53772003
2.44113223 6.14883935 10.63552300
3.35163150 8.50038998 4.92523491
4.11494232 6.65213901 1.40428771
5.47527468 8.28845578 3.90082449
3.32673379 10.02932480 6.68472877
2.04214381 4.68993329 8.85964840
5.48587804 11.16026117 7.49766914
4.11764931 4.26613036 7.69462908
3.01484171 6.48860533 6.10771815
2.86633604 8.35754169 9.90738494
4.96576673 6.63289827 7.52667409
4.63232893 8.78114759 8.46304836
4.16731754 11.43799853 6.54565237
5.30358132 12.06241482 8.84490279
2.37767671 11.88329401 7.73824309
5.91664380 11.95032846 9.59866305
--------------------------------------------------------------------------------------------------------
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 258500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3293. 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 1368
Maximum index for augmentation-charges 1477 (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) : 0.6704979E+03 (-0.4149614E+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 = 9476.41028584
-Hartree energ DENC = -13134.96895576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.20295204
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00996171
eigenvalues EBANDS = -210.76430759
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.49786533 eV
energy without entropy = 670.50782704 energy(sigma->0) = 670.50118590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.7564163E+03 (-0.7195271E+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 = 9476.41028584
-Hartree energ DENC = -13134.96895576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.20295204
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01985221
eigenvalues EBANDS = -967.17073863
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.91845621 eV
energy without entropy = -85.89860400 energy(sigma->0) = -85.91183880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.8948807E+02 (-0.8785217E+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 = 9476.41028584
-Hartree energ DENC = -13134.96895576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.20295204
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01888950
eigenvalues EBANDS = -1056.65976770
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.40652257 eV
energy without entropy = -175.38763307 energy(sigma->0) = -175.40022607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.3108935E+01 (-0.3091782E+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 = 9476.41028584
-Hartree energ DENC = -13134.96895576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.20295204
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02291725
eigenvalues EBANDS = -1059.76467445
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.51545707 eV
energy without entropy = -178.49253982 energy(sigma->0) = -178.50781799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) :-0.1254982E+00 (-0.1254299E+00)
number of electron 142.0000040 magnetization 30.9532212
augmentation part -6.0694705 magnetization 29.0455504
Broyden mixing:
rms(total) = 0.28778E+01 rms(broyden)= 0.28773E+01
rms(prec ) = 0.29917E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13134.96895576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.20295204
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02295499
eigenvalues EBANDS = -1059.89013492
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.64095528 eV
energy without entropy = -178.61800029 energy(sigma->0) = -178.63330362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.3130308E+02 (-0.7959830E+01)
number of electron 142.0000034 magnetization 25.6542735
augmentation part -6.2160269 magnetization 23.5730197
Broyden mixing:
rms(total) = 0.17445E+01 rms(broyden)= 0.17442E+01
rms(prec ) = 0.18011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13241.63787601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.68192251
PAW double counting = 6766.18305392 -6208.76647587
entropy T*S EENTRO = -0.01253763
eigenvalues EBANDS = -944.28976803
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.33787150 eV
energy without entropy = -147.32533387 energy(sigma->0) = -147.33369229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.1910971E+01 (-0.2066976E+01)
number of electron 142.0000033 magnetization 21.4000425
augmentation part -6.3944899 magnetization 19.5089128
Broyden mixing:
rms(total) = 0.11754E+01 rms(broyden)= 0.11752E+01
rms(prec ) = 0.12069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
1.3760 0.7386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13312.13012189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -208.85562179
PAW double counting = 10472.84158301 -9916.63775604
entropy T*S EENTRO = 0.00301309
eigenvalues EBANDS = -876.33759333
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.24884231 eV
energy without entropy = -149.25185540 energy(sigma->0) = -149.24984668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.1398159E+01 (-0.2372532E+00)
number of electron 142.0000034 magnetization 16.0756418
augmentation part -6.3445884 magnetization 14.3984766
Broyden mixing:
rms(total) = 0.80180E+00 rms(broyden)= 0.80178E+00
rms(prec ) = 0.81491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.0441 1.0669 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13340.29272683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.20446282
PAW double counting = 12603.76563390 -12047.87116954
entropy T*S EENTRO = 0.00800978
eigenvalues EBANDS = -848.91994027
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.64700114 eV
energy without entropy = -150.65501092 energy(sigma->0) = -150.64967107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.6138044E+01 (-0.3830391E+00)
number of electron 142.0000035 magnetization 13.2901341
augmentation part -6.2049530 magnetization 12.1480687
Broyden mixing:
rms(total) = 0.59378E+00 rms(broyden)= 0.59371E+00
rms(prec ) = 0.60438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.3693 1.0683 0.7327 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13370.86131195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.92614805
PAW double counting = 14149.36527730 -13593.67651574
entropy T*S EENTRO = -0.00834740
eigenvalues EBANDS = -821.54565436
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.78504556 eV
energy without entropy = -156.77669816 energy(sigma->0) = -156.78226309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.4147447E+01 (-0.1215453E+00)
number of electron 142.0000034 magnetization 7.5977584
augmentation part -6.1908658 magnetization 6.7783748
Broyden mixing:
rms(total) = 0.47343E+00 rms(broyden)= 0.47343E+00
rms(prec ) = 0.47924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.8304 1.1879 1.1879 0.7786 0.6010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13389.95368202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.51680314
PAW double counting = 14631.59027158 -14076.01323679
entropy T*S EENTRO = -0.01954610
eigenvalues EBANDS = -804.88715084
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.93249268 eV
energy without entropy = -160.91294658 energy(sigma->0) = -160.92597731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.9950736E+01 (-0.7833227E+00)
number of electron 142.0000033 magnetization 3.6051754
augmentation part -6.2362515 magnetization 3.5319540
Broyden mixing:
rms(total) = 0.35417E+00 rms(broyden)= 0.35407E+00
rms(prec ) = 0.36910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
4.0394 1.8670 0.8456 0.8456 0.8376 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13414.79799816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.36497389
PAW double counting = 14975.15274885 -14419.54608016
entropy T*S EENTRO = 0.00601771
eigenvalues EBANDS = -785.20059750
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.88322852 eV
energy without entropy = -170.88924623 energy(sigma->0) = -170.88523442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.6614670E+01 (-0.5451762E+00)
number of electron 142.0000033 magnetization 1.9299059
augmentation part -6.2397506 magnetization 1.9785721
Broyden mixing:
rms(total) = 0.25215E+00 rms(broyden)= 0.25213E+00
rms(prec ) = 0.27203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
5.0538 2.3352 0.9457 0.9457 0.8898 0.6040 0.6758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13413.21670356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.70101277
PAW double counting = 14584.18777906 -14028.26809473
entropy T*S EENTRO = 0.03322228
eigenvalues EBANDS = -789.40074308
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.49789817 eV
energy without entropy = -177.53112044 energy(sigma->0) = -177.50897226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.3289266E+01 (-0.3360798E+00)
number of electron 142.0000034 magnetization 1.3570275
augmentation part -6.1958389 magnetization 1.3249883
Broyden mixing:
rms(total) = 0.10888E+00 rms(broyden)= 0.10877E+00
rms(prec ) = 0.12674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
5.7961 2.5211 1.0097 1.0097 0.9304 0.9304 0.6220 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13399.94346502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.43781696
PAW double counting = 14041.27913968 -13485.11210094
entropy T*S EENTRO = 0.02959887
eigenvalues EBANDS = -803.47017458
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.78716433 eV
energy without entropy = -180.81676320 energy(sigma->0) = -180.79703062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.9952808E+00 (-0.7596773E-01)
number of electron 142.0000034 magnetization 0.8468561
augmentation part -6.1748257 magnetization 0.8121467
Broyden mixing:
rms(total) = 0.83237E-01 rms(broyden)= 0.83201E-01
rms(prec ) = 0.98877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6801
6.1920 2.6319 1.4234 0.9581 0.9581 0.9292 0.7833 0.6224 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13390.59076213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.37830772
PAW double counting = 13867.99627046 -13311.78878175
entropy T*S EENTRO = 0.02852515
eigenvalues EBANDS = -812.91704380
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.78244516 eV
energy without entropy = -181.81097031 energy(sigma->0) = -181.79195355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.4772815E+00 (-0.2284120E-01)
number of electron 142.0000034 magnetization 0.4131792
augmentation part -6.1805376 magnetization 0.3905951
Broyden mixing:
rms(total) = 0.52052E-01 rms(broyden)= 0.52047E-01
rms(prec ) = 0.63033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
6.6251 2.6067 2.0756 1.0186 1.0186 0.9230 0.9230 0.7151 0.6165 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13380.83427800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.98238896
PAW double counting = 13840.24918463 -13284.03158180
entropy T*S EENTRO = 0.02821502
eigenvalues EBANDS = -822.55653223
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.25972670 eV
energy without entropy = -182.28794172 energy(sigma->0) = -182.26913170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.3020027E+00 (-0.1189944E-01)
number of electron 142.0000034 magnetization 0.3327794
augmentation part -6.1946286 magnetization 0.3232357
Broyden mixing:
rms(total) = 0.31102E-01 rms(broyden)= 0.31082E-01
rms(prec ) = 0.38899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
6.7006 2.6064 2.3859 0.9978 0.9978 0.9526 0.9526 0.8733 0.6115 0.6640
0.6421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13374.07109029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.35906382
PAW double counting = 13887.64610795 -13331.45949862
entropy T*S EENTRO = 0.02817229
eigenvalues EBANDS = -829.21401150
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.56172935 eV
energy without entropy = -182.58990164 energy(sigma->0) = -182.57112012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.9914347E-01 (-0.2079512E-02)
number of electron 142.0000034 magnetization 0.2027351
augmentation part -6.2020245 magnetization 0.1949032
Broyden mixing:
rms(total) = 0.26305E-01 rms(broyden)= 0.26296E-01
rms(prec ) = 0.32044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
6.7513 3.0425 2.4294 1.0161 1.0161 1.1900 1.1900 0.8533 0.8533 0.6049
0.6399 0.6399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9476.41028584
-Hartree energ DENC = -13370.31923206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.52361485
PAW double counting = 13889.50591271 -13333.34409876
entropy T*S EENTRO = 0.02813478
eigenvalues EBANDS = -832.87562928
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.66087282 eV
energy without entropy = -182.68900760 energy(sigma->0) = -182.67025108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------