vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 22:41:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.925 0.529 0.108- 19 2.30 14 2.39 3 2.44
2 0.858 0.235 0.429- 4 2.34 13 2.38 20 2.39
3 0.133 0.450 0.200- 8 2.31 17 2.33 7 2.39 1 2.44
4 0.102 0.286 0.338- 18 2.28 2 2.34 7 2.36 8 2.57
5 0.817 0.335 0.026- 14 2.34 23 2.36 7 2.38 10 2.39
6 0.961 0.424 0.521- 8 2.34 13 2.38 11 2.40 24 2.42 9 2.59
7 0.084 0.334 0.139- 21 2.36 4 2.36 5 2.38 3 2.39
8 0.202 0.407 0.392- 3 2.31 6 2.34 22 2.35 4 2.57
9 0.838 0.546 0.513- 11 2.39 27 2.41 6 2.59
10 0.773 0.245 0.882- 28 2.37 5 2.39 12 2.40 31 2.45
11 0.063 0.513 0.653- 16 2.34 25 2.35 9 2.39 6 2.40
12 0.022 0.207 0.768- 26 2.35 10 2.40 15 2.50
13 0.901 0.312 0.595- 31 2.32 6 2.38 2 2.38 15 2.40
14 0.862 0.446 0.954- 5 2.34 16 2.34 32 2.35 1 2.39
15 0.141 0.324 0.737- 29 2.35 16 2.40 13 2.40 12 2.50 26 2.54
16 0.097 0.437 0.816- 11 2.34 14 2.34 30 2.37 15 2.40
17 0.414 0.466 0.123- 19 2.29 3 2.33 30 2.34 23 2.50
18 0.375 0.289 0.421- 4 2.28 20 2.33 29 2.33
19 0.688 0.480 0.203- 17 2.29 1 2.30 24 2.35
20 0.650 0.310 0.339- 23 2.33 18 2.33 2 2.39 24 2.49
21 0.336 0.323 0.015- 7 2.36 26 2.38 23 2.38 30 2.39
22 0.435 0.437 0.522- 27 2.28 8 2.35 24 2.39 29 2.49 25 2.51
23 0.568 0.355 0.149- 20 2.33 5 2.36 21 2.38 17 2.50
24 0.696 0.431 0.402- 19 2.35 22 2.39 6 2.42 20 2.49
25 0.298 0.553 0.534- 35 1.96 11 2.35 22 2.51 27 2.64
26 0.283 0.234 0.871- 12 2.35 21 2.38 28 2.40 15 2.54
27 0.592 0.512 0.637- 35 1.76 22 2.28 32 2.38 9 2.41 25 2.64
28 0.541 0.211 0.752- 10 2.37 26 2.40 31 2.56
29 0.403 0.325 0.625- 18 2.33 15 2.35 31 2.38 22 2.49
30 0.370 0.432 0.918- 32 2.34 17 2.34 16 2.37 21 2.39
31 0.674 0.330 0.732- 13 2.32 32 2.33 29 2.38 10 2.45 28 2.56
32 0.633 0.439 0.811- 31 2.33 30 2.34 14 2.35 27 2.38
33 0.645 0.683 0.638-
34 0.631 0.691 0.554-
35 0.446 0.578 0.674- 27 1.76 25 1.96
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)
0.924566190 0.528772820 0.108285680
0.857990110 0.234910490 0.428554360
0.132828890 0.449832460 0.200109580
0.101709510 0.285743530 0.337619650
0.817072680 0.335203160 0.026389010
0.961169140 0.423802840 0.521213450
0.083967560 0.334450370 0.138679060
0.202188760 0.406988350 0.392111740
0.838325880 0.546368300 0.513057030
0.773127770 0.245240880 0.881987500
0.062761940 0.513283380 0.653283460
0.022309350 0.206833820 0.767614710
0.901251230 0.312183210 0.595225110
0.862203320 0.445796350 0.953646040
0.140732070 0.323843160 0.737079060
0.097166640 0.436570030 0.816037120
0.413979230 0.466156880 0.122967580
0.374796740 0.288603060 0.420814960
0.688298940 0.479520370 0.203242520
0.649828330 0.310437340 0.339126110
0.335584420 0.322840270 0.014759330
0.435236780 0.437152940 0.522386790
0.567894780 0.354791510 0.148793180
0.695520010 0.431120440 0.401836350
0.297682740 0.552963340 0.534416330
0.283239970 0.233738040 0.871259420
0.592080710 0.512382330 0.637229760
0.540922460 0.211087250 0.751777550
0.402763920 0.324741450 0.624729680
0.369505690 0.431629310 0.918333040
0.673667210 0.330038020 0.732496000
0.632749390 0.439453390 0.810667190
0.644851510 0.682549330 0.637759720
0.631228770 0.691304970 0.554057000
0.446257570 0.578338720 0.674347220
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92456619 0.52877282 0.10828568
0.85799011 0.23491049 0.42855436
0.13282889 0.44983246 0.20010958
0.10170951 0.28574353 0.33761965
0.81707268 0.33520316 0.02638901
0.96116914 0.42380284 0.52121345
0.08396756 0.33445037 0.13867906
0.20218876 0.40698835 0.39211174
0.83832588 0.54636830 0.51305703
0.77312777 0.24524088 0.88198750
0.06276194 0.51328338 0.65328346
0.02230935 0.20683382 0.76761471
0.90125123 0.31218321 0.59522511
0.86220332 0.44579635 0.95364604
0.14073207 0.32384316 0.73707906
0.09716664 0.43657003 0.81603712
0.41397923 0.46615688 0.12296758
0.37479674 0.28860306 0.42081496
0.68829894 0.47952037 0.20324252
0.64982833 0.31043734 0.33912611
0.33558442 0.32284027 0.01475933
0.43523678 0.43715294 0.52238679
0.56789478 0.35479151 0.14879318
0.69552001 0.43112044 0.40183635
0.29768274 0.55296334 0.53441633
0.28323997 0.23373804 0.87125942
0.59208071 0.51238233 0.63722976
0.54092246 0.21108725 0.75177755
0.40276392 0.32474145 0.62472968
0.36950569 0.43162931 0.91833304
0.67366721 0.33003802 0.73249600
0.63274939 0.43945339 0.81066719
0.64485151 0.68254933 0.63775972
0.63122877 0.69130497 0.55405700
0.44625757 0.57833872 0.67434722
position of ions in cartesian coordinates (Angst):
7.08504317 10.39731284 1.17352007
6.57486401 4.61906846 4.64435502
1.01788107 8.84510064 2.16863955
0.77941015 5.61860360 3.65887193
6.26130965 6.59113326 0.28598456
7.36553524 8.33327762 5.64852567
0.64345181 6.57633107 1.50290103
1.54939269 8.00265262 4.24941688
6.42417505 10.74329452 5.56013243
5.92455541 4.82219595 9.55832785
0.48095102 10.09274243 7.07980271
0.17095878 4.06699409 8.31884019
6.90637830 6.13848968 6.45060928
6.60715026 8.76573821 10.33491008
1.07844393 6.36776044 7.98791741
0.74459768 8.58432016 8.84360644
3.17236424 9.16608935 1.33263164
2.87210490 5.67483083 4.56048113
5.27450361 9.42885699 2.20259203
4.97969948 6.10416046 3.67519783
2.57161697 6.34804051 0.15995070
3.33526297 8.59578197 5.66124146
4.35183449 6.97630094 1.61251038
5.32983939 8.47716432 4.35480500
2.28117260 10.87297345 5.79160872
2.17049621 4.59601445 9.44206486
4.53717369 10.07502499 6.90582459
4.14514290 4.15062971 8.14720877
3.08642020 6.38542361 6.77035797
2.83155905 8.48717029 9.95221392
5.16237920 6.48957059 7.93824960
4.84882185 8.64101595 8.78541111
4.94156161 13.42103573 6.91156790
4.83716919 13.59319876 6.00445976
3.41971638 11.37193209 7.30807615
--------------------------------------------------------------------------------------------------------
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 254501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 1472 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5942633E+03 (-0.3887340E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12365.10065514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.50791505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00905835
eigenvalues EBANDS = -191.68635742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.26326529 eV
energy without entropy = 594.27232364 energy(sigma->0) = 594.26628474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6839290E+03 (-0.6489521E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12365.10065514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.50791505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00779351
eigenvalues EBANDS = -875.61663444
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66574689 eV
energy without entropy = -89.65795338 energy(sigma->0) = -89.66314905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.7300396E+02 (-0.7115088E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12365.10065514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.50791505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00781184
eigenvalues EBANDS = -948.62058068
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.66971146 eV
energy without entropy = -162.66189962 energy(sigma->0) = -162.66710751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.3175868E+01 (-0.3153735E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12365.10065514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.50791505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00539065
eigenvalues EBANDS = -951.79886939
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.84557898 eV
energy without entropy = -165.84018832 energy(sigma->0) = -165.84378209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2451
total energy-change (2. order) :-0.1547548E+00 (-0.1546659E+00)
number of electron 136.0000014 magnetization 30.3308943
augmentation part -7.0110998 magnetization 26.8633160
Broyden mixing:
rms(total) = 0.24994E+01 rms(broyden)= 0.24992E+01
rms(prec ) = 0.26346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12365.10065514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.50791505
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00534365
eigenvalues EBANDS = -951.95367123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.00033382 eV
energy without entropy = -165.99499017 energy(sigma->0) = -165.99855261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) : 0.2236175E+02 (-0.5689265E+01)
number of electron 136.0000011 magnetization 25.4669487
augmentation part -7.0385242 magnetization 22.7215757
Broyden mixing:
rms(total) = 0.16363E+01 rms(broyden)= 0.16361E+01
rms(prec ) = 0.16861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12470.06723637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.83213547
PAW double counting = 6139.66013179 -5580.10042963
entropy T*S EENTRO = -0.01374724
eigenvalues EBANDS = -840.48213890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.63858507 eV
energy without entropy = -143.62483783 energy(sigma->0) = -143.63400265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.4364701E+01 (-0.1929834E+01)
number of electron 136.0000009 magnetization 20.9948850
augmentation part -7.1444472 magnetization 18.2940114
Broyden mixing:
rms(total) = 0.11194E+01 rms(broyden)= 0.11193E+01
rms(prec ) = 0.11528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
1.4772 0.7215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12520.56379896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.87134402
PAW double counting = 9189.63525811 -8631.03350999
entropy T*S EENTRO = -0.02302629
eigenvalues EBANDS = -791.61443364
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.27388403 eV
energy without entropy = -139.25085774 energy(sigma->0) = -139.26620860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.3902175E+01 (-0.4850798E+00)
number of electron 136.0000011 magnetization 16.0980272
augmentation part -7.0703722 magnetization 13.5545434
Broyden mixing:
rms(total) = 0.73849E+00 rms(broyden)= 0.73847E+00
rms(prec ) = 0.75194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
1.9283 1.0146 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12550.10252137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.79220569
PAW double counting = 11339.37084437 -10781.15986140
entropy T*S EENTRO = -0.02235644
eigenvalues EBANDS = -763.66692884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17605861 eV
energy without entropy = -143.15370217 energy(sigma->0) = -143.16860646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) :-0.4840438E+01 (-0.2637220E+00)
number of electron 136.0000012 magnetization 13.2544058
augmentation part -6.9791419 magnetization 11.5809564
Broyden mixing:
rms(total) = 0.55938E+00 rms(broyden)= 0.55935E+00
rms(prec ) = 0.56937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.4523 0.9121 0.9121 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12581.20985337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.25602193
PAW double counting = 12872.43769764 -12314.51699927
entropy T*S EENTRO = -0.02920158
eigenvalues EBANDS = -735.63908855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.01649630 eV
energy without entropy = -147.98729472 energy(sigma->0) = -148.00676244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.3423735E+01 (-0.1196588E+00)
number of electron 136.0000011 magnetization 7.7064156
augmentation part -6.9882219 magnetization 6.5859831
Broyden mixing:
rms(total) = 0.44991E+00 rms(broyden)= 0.44990E+00
rms(prec ) = 0.45397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
3.0742 1.2096 1.2096 0.7975 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12596.63809061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.40104800
PAW double counting = 13372.98219626 -12815.13521645
entropy T*S EENTRO = -0.02033650
eigenvalues EBANDS = -722.42470650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.44023106 eV
energy without entropy = -151.41989455 energy(sigma->0) = -151.43345222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.9001011E+01 (-0.6338702E+00)
number of electron 136.0000009 magnetization 4.6036870
augmentation part -7.0059619 magnetization 4.4313019
Broyden mixing:
rms(total) = 0.33254E+00 rms(broyden)= 0.33249E+00
rms(prec ) = 0.34611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
3.4827 1.8054 0.9348 0.9348 0.7483 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12610.05010193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.11027661
PAW double counting = 13529.28221460 -12971.29534698
entropy T*S EENTRO = 0.00534877
eigenvalues EBANDS = -713.47005044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.44124186 eV
energy without entropy = -160.44659063 energy(sigma->0) = -160.44302478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.6146542E+01 (-0.4539712E+00)
number of electron 136.0000010 magnetization 1.6820888
augmentation part -6.9652481 magnetization 1.7904959
Broyden mixing:
rms(total) = 0.19120E+00 rms(broyden)= 0.19116E+00
rms(prec ) = 0.20059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
4.8843 2.4682 1.0388 1.0388 0.7591 0.7591 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12602.93318353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.35067906
PAW double counting = 13087.19564043 -12528.94062567
entropy T*S EENTRO = 0.03307919
eigenvalues EBANDS = -722.78898569
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.58778357 eV
energy without entropy = -166.62086277 energy(sigma->0) = -166.59880997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.4118585E+01 (-0.4077518E+00)
number of electron 136.0000011 magnetization 1.1772882
augmentation part -6.9304216 magnetization 1.1688254
Broyden mixing:
rms(total) = 0.12312E+00 rms(broyden)= 0.12307E+00
rms(prec ) = 0.14005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
6.0411 2.5135 0.9405 0.9405 0.9395 0.9395 0.6106 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12594.57597582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.19554116
PAW double counting = 12719.38476193 -12160.93121924
entropy T*S EENTRO = 0.02992764
eigenvalues EBANDS = -732.61529267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.70636857 eV
energy without entropy = -170.73629621 energy(sigma->0) = -170.71634445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.9849787E+00 (-0.5956194E-01)
number of electron 136.0000011 magnetization 1.0868020
augmentation part -6.9331859 magnetization 1.0732997
Broyden mixing:
rms(total) = 0.77414E-01 rms(broyden)= 0.77406E-01
rms(prec ) = 0.96801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
6.2227 2.5674 1.0093 1.0093 1.0612 1.0612 0.7771 0.6363 0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12590.81730909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88688679
PAW double counting = 12698.13405444 -12139.69094674
entropy T*S EENTRO = 0.02929504
eigenvalues EBANDS = -736.65652486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.69134725 eV
energy without entropy = -171.72064229 energy(sigma->0) = -171.70111226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.5883070E+00 (-0.3320592E-01)
number of electron 136.0000010 magnetization 0.6512874
augmentation part -6.9575917 magnetization 0.6327357
Broyden mixing:
rms(total) = 0.63347E-01 rms(broyden)= 0.63320E-01
rms(prec ) = 0.75680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
6.5591 2.7590 1.7418 0.9198 0.9198 1.0944 0.8776 0.5972 0.6562 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12580.17410321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59712359
PAW double counting = 12633.58233733 -12075.14367530
entropy T*S EENTRO = 0.02880814
eigenvalues EBANDS = -747.17286840
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.27965428 eV
energy without entropy = -172.30846243 energy(sigma->0) = -172.28925700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.3226052E+00 (-0.1194980E-01)
number of electron 136.0000010 magnetization 0.3373224
augmentation part -6.9631605 magnetization 0.3239538
Broyden mixing:
rms(total) = 0.37068E-01 rms(broyden)= 0.37066E-01
rms(prec ) = 0.43870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
6.7331 2.7624 2.2164 0.9331 0.9331 1.0716 1.0716 0.7233 0.7233 0.6081
0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12569.57976235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.15447952
PAW double counting = 12573.20460102 -12014.75015251
entropy T*S EENTRO = 0.02856921
eigenvalues EBANDS = -757.54800612
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60225952 eV
energy without entropy = -172.63082873 energy(sigma->0) = -172.61178259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.1332129E+00 (-0.2939917E-02)
number of electron 136.0000010 magnetization 0.1957474
augmentation part -6.9580898 magnetization 0.1909996
Broyden mixing:
rms(total) = 0.19663E-01 rms(broyden)= 0.19650E-01
rms(prec ) = 0.26191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
6.8893 2.9432 2.3295 1.2602 1.2602 0.9362 0.9362 0.8140 0.8140 0.6665
0.6060 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12565.98437840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.34268018
PAW double counting = 12576.45113410 -12018.00754751
entropy T*S EENTRO = 0.02869867
eigenvalues EBANDS = -761.07766988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73547247 eV
energy without entropy = -172.76417114 energy(sigma->0) = -172.74503869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.9790978E-01 (-0.8001070E-03)
number of electron 136.0000010 magnetization 0.1191369
augmentation part -6.9596877 magnetization 0.1181760
Broyden mixing:
rms(total) = 0.11402E-01 rms(broyden)= 0.11401E-01
rms(prec ) = 0.16162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
6.9230 2.9939 2.6762 1.5421 0.9424 0.9424 1.1613 1.1613 0.7936 0.7936
0.6073 0.6396 0.6396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12561.92498474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52153252
PAW double counting = 12550.69185864 -11992.26503030
entropy T*S EENTRO = 0.02875974
eigenvalues EBANDS = -765.03942382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.83338225 eV
energy without entropy = -172.86214200 energy(sigma->0) = -172.84296883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.8297115E-01 (-0.5317381E-03)
number of electron 136.0000010 magnetization 0.0728464
augmentation part -6.9611927 magnetization 0.0726288
Broyden mixing:
rms(total) = 0.68596E-02 rms(broyden)= 0.68591E-02
rms(prec ) = 0.98010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6849
6.9576 3.1198 3.1198 1.9252 0.9341 0.9341 1.1739 1.1739 0.8411 0.8411
0.6757 0.6757 0.6082 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9074.10918305
-Hartree energ DENC = -12558.67817028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.65183904
PAW double counting = 12551.09506186 -11992.68572233
entropy T*S EENTRO = 0.02877896
eigenvalues EBANDS = -768.22143332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.91635340 eV
energy without entropy = -172.94513236 energy(sigma->0) = -172.92594639
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----------------------------------------- Iteration 1( 20) ---------------------------------------