vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 22:41:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.902 0.526 0.107- 19 2.33 14 2.36 3 2.39
2 0.869 0.238 0.431- 4 2.36 13 2.38 20 2.42
3 0.138 0.459 0.185- 17 2.30 8 2.31 1 2.39 7 2.50
4 0.120 0.289 0.343- 7 2.34 2 2.36 18 2.37 8 2.47
5 0.841 0.330 0.024- 23 2.33 7 2.36 14 2.38 10 2.38
6 0.961 0.424 0.521- 8 2.35 11 2.37 13 2.38 24 2.42 9 2.55
7 0.097 0.335 0.145- 21 2.33 4 2.34 5 2.36 3 2.50
8 0.187 0.410 0.376- 3 2.31 22 2.35 6 2.35 4 2.47
9 0.833 0.544 0.525- 11 2.31 27 2.42 6 2.55
10 0.779 0.246 0.872- 28 2.32 5 2.38 12 2.40 31 2.51
11 0.076 0.515 0.638- 25 2.27 9 2.31 16 2.35 6 2.37
12 0.037 0.210 0.764- 26 2.35 10 2.40 15 2.52
13 0.905 0.313 0.601- 31 2.35 2 2.38 6 2.38 15 2.43
14 0.879 0.443 0.950- 32 2.31 1 2.36 16 2.37 5 2.38
15 0.157 0.327 0.734- 29 2.35 16 2.42 13 2.43 26 2.50 12 2.52
16 0.116 0.442 0.809- 11 2.35 30 2.37 14 2.37 15 2.42
17 0.399 0.503 0.115- 3 2.30 19 2.32 30 2.35
18 0.392 0.262 0.433- 20 2.34 29 2.35 4 2.37
19 0.667 0.467 0.192- 17 2.32 1 2.33 24 2.35 23 2.53
20 0.644 0.315 0.357- 18 2.34 23 2.35 2 2.42 24 2.52
21 0.346 0.332 0.022- 7 2.33 30 2.37 23 2.38 26 2.39
22 0.422 0.439 0.505- 25 2.27 8 2.35 24 2.39 29 2.39
23 0.597 0.343 0.150- 5 2.33 20 2.35 21 2.38 19 2.53
24 0.696 0.439 0.402- 19 2.35 22 2.39 6 2.42 20 2.52
25 0.354 0.542 0.586- 35 1.78 22 2.27 11 2.27 27 2.38
26 0.282 0.242 0.881- 12 2.35 21 2.39 28 2.39 15 2.50
27 0.626 0.546 0.693- 33 1.45 25 2.38 9 2.42 32 2.51
28 0.534 0.217 0.758- 10 2.32 26 2.39 31 2.57
29 0.406 0.332 0.608- 15 2.35 18 2.35 22 2.39 31 2.39
30 0.372 0.441 0.931- 32 2.31 17 2.35 16 2.37 21 2.37
31 0.665 0.336 0.730- 32 2.33 13 2.35 29 2.39 10 2.51 28 2.57
32 0.634 0.442 0.825- 30 2.31 14 2.31 31 2.33 27 2.51
33 0.651 0.606 0.767- 27 1.45
34 0.492 0.636 0.513- 35 0.94
35 0.380 0.618 0.500- 34 0.94 25 1.78
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)
0.902234560 0.525583220 0.106692670
0.868616280 0.238232470 0.430654210
0.138357310 0.459120690 0.184502370
0.119559120 0.288829630 0.343340010
0.841195570 0.330172240 0.023655070
0.960838050 0.423868530 0.520671850
0.096505820 0.334995700 0.145342430
0.186600300 0.410273130 0.375702800
0.832642730 0.543583140 0.524539830
0.779283280 0.245723580 0.872265080
0.076097940 0.514639010 0.638411260
0.036519250 0.209641730 0.764214710
0.905249280 0.313178940 0.601437580
0.879243080 0.443095320 0.949710490
0.157495000 0.327466040 0.734387970
0.115916130 0.442184630 0.808663000
0.399424130 0.502769840 0.115133440
0.392483010 0.261723800 0.432935330
0.666821080 0.466867820 0.191500560
0.644349210 0.314642600 0.357053340
0.345590850 0.332140880 0.022020570
0.421556540 0.439057590 0.505224870
0.597005100 0.343199160 0.149542710
0.696140300 0.438911360 0.401533640
0.354042690 0.541951180 0.586409560
0.281950710 0.242114900 0.880582720
0.625649340 0.545977510 0.692547650
0.534004590 0.217189670 0.758461560
0.405635330 0.331874140 0.607937620
0.372255700 0.441208060 0.930701330
0.665296030 0.336288650 0.729967250
0.633890570 0.441605810 0.825229360
0.651101400 0.606294400 0.767422450
0.491991270 0.636066280 0.513338960
0.379918640 0.618200410 0.500157900
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)
0.90223456 0.52558322 0.10669267
0.86861628 0.23823247 0.43065421
0.13835731 0.45912069 0.18450237
0.11955912 0.28882963 0.34334001
0.84119557 0.33017224 0.02365507
0.96083805 0.42386853 0.52067185
0.09650582 0.33499570 0.14534243
0.18660030 0.41027313 0.37570280
0.83264273 0.54358314 0.52453983
0.77928328 0.24572358 0.87226508
0.07609794 0.51463901 0.63841126
0.03651925 0.20964173 0.76421471
0.90524928 0.31317894 0.60143758
0.87924308 0.44309532 0.94971049
0.15749500 0.32746604 0.73438797
0.11591613 0.44218463 0.80866300
0.39942413 0.50276984 0.11513344
0.39248301 0.26172380 0.43293533
0.66682108 0.46686782 0.19150056
0.64434921 0.31464260 0.35705334
0.34559085 0.33214088 0.02202057
0.42155654 0.43905759 0.50522487
0.59700510 0.34319916 0.14954271
0.69614030 0.43891136 0.40153364
0.35404269 0.54195118 0.58640956
0.28195071 0.24211490 0.88058272
0.62564934 0.54597751 0.69254765
0.53400459 0.21718967 0.75846156
0.40563533 0.33187414 0.60793762
0.37225570 0.44120806 0.93070133
0.66529603 0.33628865 0.72996725
0.63389057 0.44160581 0.82522936
0.65110140 0.60629440 0.76742245
0.49199127 0.63606628 0.51333896
0.37991864 0.61820041 0.50015790
position of ions in cartesian coordinates (Angst):
6.91391366 10.33459541 1.15625620
6.65629342 4.68438888 4.66711164
1.06024590 9.02773604 1.99950015
0.91619349 5.67928590 3.72086496
6.44616577 6.49220977 0.25635614
7.36299806 8.33456929 5.64265621
0.73953375 6.58705395 1.57511370
1.42993676 8.06724158 4.07158893
6.38062450 10.68852964 5.68457452
5.97172570 4.83168733 9.45296346
0.58314612 10.11939832 6.91862881
0.27985066 4.12220630 8.28199351
6.93701576 6.15806882 6.51793543
6.73772765 8.71262759 10.29225950
1.20689993 6.43899749 7.95875337
0.88827690 8.69472060 8.76369118
3.06082705 9.88601364 1.24773102
3.00763655 5.14630125 4.69183273
5.10991662 9.18006863 2.07534136
4.93771243 6.18684891 3.86947988
2.64829724 6.53091934 0.23864264
3.23042992 8.63323330 5.47525327
4.57490978 6.74835940 1.62063323
5.33459273 8.63035796 4.35152446
2.71306454 10.65644025 6.35507287
2.16061649 4.76072949 9.54310389
4.79441346 10.73561038 7.50531895
4.09213057 4.27062220 8.21964513
3.10842410 6.52567440 6.58837805
2.85263265 8.67551820 10.08625230
5.09823001 6.61247735 7.91084488
4.85756683 8.68333920 8.94322513
4.98945514 11.92162742 8.31675662
3.77017830 12.50703487 5.56318778
2.91135453 12.15573648 5.42034120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 254502. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
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) : 0.5906485E+03 (-0.3894210E+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 = 8728.21542233
-Hartree energ DENC = -12013.63927738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.74548868
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00064710
eigenvalues EBANDS = -200.63954247
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 590.64853492 eV
energy without entropy = 590.64918202 energy(sigma->0) = 590.64875062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.6856602E+03 (-0.6556025E+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 = 8728.21542233
-Hartree energ DENC = -12013.63927738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.74548868
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01407270
eigenvalues EBANDS = -886.31447567
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.01167849 eV
energy without entropy = -95.02575119 energy(sigma->0) = -95.01636939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7098160E+02 (-0.6948840E+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 = 8728.21542233
-Hartree energ DENC = -12013.63927738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.74548868
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01102155
eigenvalues EBANDS = -957.29302361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.99327757 eV
energy without entropy = -166.00429912 energy(sigma->0) = -165.99695142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.2559310E+01 (-0.2546890E+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 = 8728.21542233
-Hartree energ DENC = -12013.63927738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.74548868
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01055094
eigenvalues EBANDS = -959.85186290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.55258748 eV
energy without entropy = -168.56313842 energy(sigma->0) = -168.55610446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1254964E+00 (-0.1254504E+00)
number of electron 136.0000021 magnetization 30.3844888
augmentation part -6.9107322 magnetization 26.4824287
Broyden mixing:
rms(total) = 0.25857E+01 rms(broyden)= 0.25853E+01
rms(prec ) = 0.26886E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12013.63927738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.74548868
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01054768
eigenvalues EBANDS = -959.97735606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.67808389 eV
energy without entropy = -168.68863157 energy(sigma->0) = -168.68159978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) : 0.2345359E+02 (-0.6282597E+01)
number of electron 136.0000017 magnetization 25.4925157
augmentation part -6.9505850 magnetization 21.3955136
Broyden mixing:
rms(total) = 0.16034E+01 rms(broyden)= 0.16032E+01
rms(prec ) = 0.16590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12100.73757765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.22565522
PAW double counting = 6160.23845208 -5600.77372557
entropy T*S EENTRO = 0.02581560
eigenvalues EBANDS = -867.05501541
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.22449614 eV
energy without entropy = -145.25031174 energy(sigma->0) = -145.23310134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.5498024E+00 (-0.1734598E+01)
number of electron 136.0000013 magnetization 21.2331681
augmentation part -7.0329076 magnetization 17.2857016
Broyden mixing:
rms(total) = 0.10893E+01 rms(broyden)= 0.10892E+01
rms(prec ) = 0.11190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
1.4683 0.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12163.49231523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.90424139
PAW double counting = 9491.89085397 -8933.56389986
entropy T*S EENTRO = 0.02929941
eigenvalues EBANDS = -805.93760065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.67469371 eV
energy without entropy = -144.70399312 energy(sigma->0) = -144.68446018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2298
total energy-change (2. order) :-0.5698448E+00 (-0.2441843E+00)
number of electron 136.0000013 magnetization 16.3912372
augmentation part -6.9864597 magnetization 12.5429487
Broyden mixing:
rms(total) = 0.70589E+00 rms(broyden)= 0.70587E+00
rms(prec ) = 0.71762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
2.2351 1.0215 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12198.85523856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.24528142
PAW double counting = 11776.21897758 -11218.37051462
entropy T*S EENTRO = 0.02761752
eigenvalues EBANDS = -771.32330907
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.24453853 eV
energy without entropy = -145.27215606 energy(sigma->0) = -145.25374437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.5098048E+01 (-0.3170382E+00)
number of electron 136.0000016 magnetization 14.2163195
augmentation part -6.8845468 magnetization 10.6953492
Broyden mixing:
rms(total) = 0.51873E+00 rms(broyden)= 0.51867E+00
rms(prec ) = 0.52771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.4700 1.0658 0.7178 0.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12230.68054637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.16300182
PAW double counting = 13260.96459861 -12703.33119715
entropy T*S EENTRO = 0.02267892
eigenvalues EBANDS = -742.45832909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.34258686 eV
energy without entropy = -150.36526578 energy(sigma->0) = -150.35014650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.3318997E+01 (-0.9643529E-01)
number of electron 136.0000015 magnetization 8.3071138
augmentation part -6.8735537 magnetization 4.9682020
Broyden mixing:
rms(total) = 0.41853E+00 rms(broyden)= 0.41852E+00
rms(prec ) = 0.42368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
2.9262 1.3190 1.3190 0.7636 0.6035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12243.80150842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.58679229
PAW double counting = 13495.41036731 -12937.81352288
entropy T*S EENTRO = 0.01861185
eigenvalues EBANDS = -731.19194931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.66158371 eV
energy without entropy = -153.68019556 energy(sigma->0) = -153.66778766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.1047870E+02 (-0.9063471E+00)
number of electron 136.0000013 magnetization 5.7272405
augmentation part -6.9042400 magnetization 3.1405743
Broyden mixing:
rms(total) = 0.32651E+00 rms(broyden)= 0.32639E+00
rms(prec ) = 0.34644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
4.1514 2.0450 0.8931 0.7642 0.7642 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12265.26365767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.24467521
PAW double counting = 13574.23164304 -13016.48216403
entropy T*S EENTRO = -0.00083256
eigenvalues EBANDS = -714.68380597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.14028237 eV
energy without entropy = -164.13944981 energy(sigma->0) = -164.14000485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.4402288E+01 (-0.3236851E+00)
number of electron 136.0000013 magnetization 4.0757802
augmentation part -6.9084867 magnetization 2.1452999
Broyden mixing:
rms(total) = 0.25327E+00 rms(broyden)= 0.25325E+00
rms(prec ) = 0.27341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
4.6494 2.3382 0.8923 0.8923 0.9033 0.6590 0.6007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12262.27003320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.36173426
PAW double counting = 13271.24173915 -12713.24650183
entropy T*S EENTRO = -0.01685329
eigenvalues EBANDS = -719.19239725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.54257065 eV
energy without entropy = -168.52571736 energy(sigma->0) = -168.53695288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.2439699E+01 (-0.2446959E+00)
number of electron 136.0000014 magnetization 2.5924842
augmentation part -6.8737824 magnetization 1.3455574
Broyden mixing:
rms(total) = 0.13091E+00 rms(broyden)= 0.13080E+00
rms(prec ) = 0.14495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
5.7451 2.4815 0.9778 0.9778 1.0127 0.8976 0.6423 0.6101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12251.48771064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.40751361
PAW double counting = 12863.98349182 -12305.79027979
entropy T*S EENTRO = -0.00837906
eigenvalues EBANDS = -730.57508882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98227007 eV
energy without entropy = -170.97389101 energy(sigma->0) = -170.97947705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.1211632E+01 (-0.9915672E-01)
number of electron 136.0000015 magnetization 1.4383901
augmentation part -6.8651884 magnetization 0.7111797
Broyden mixing:
rms(total) = 0.95221E-01 rms(broyden)= 0.95194E-01
rms(prec ) = 0.10804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
6.6035 2.4644 1.7069 0.9809 0.9809 0.8683 0.7612 0.6168 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12244.19856802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.34560647
PAW double counting = 12751.74937540 -12193.52932705
entropy T*S EENTRO = 0.02065427
eigenvalues EBANDS = -738.19363987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19390171 eV
energy without entropy = -172.21455598 energy(sigma->0) = -172.20078646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.6319179E+00 (-0.4937574E-01)
number of electron 136.0000015 magnetization 0.9454770
augmentation part -6.8758477 magnetization 0.5489654
Broyden mixing:
rms(total) = 0.55504E-01 rms(broyden)= 0.55497E-01
rms(prec ) = 0.65503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7942
7.3201 2.4497 2.0402 1.3323 0.9937 0.9937 0.8694 0.7125 0.6149 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12234.88215936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.00212605
PAW double counting = 12740.86027009 -12182.64964288
entropy T*S EENTRO = 0.04072798
eigenvalues EBANDS = -747.49609940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.82581959 eV
energy without entropy = -172.86654757 energy(sigma->0) = -172.83939558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.4883312E+00 (-0.2151078E-01)
number of electron 136.0000014 magnetization 0.5631856
augmentation part -6.8839305 magnetization 0.3004137
Broyden mixing:
rms(total) = 0.34967E-01 rms(broyden)= 0.34961E-01
rms(prec ) = 0.43311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
7.8696 2.5886 2.5886 1.6500 0.9762 0.9762 0.9636 0.8477 0.6072 0.6470
0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12227.83143139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60192034
PAW double counting = 12724.57391455 -12166.37732793
entropy T*S EENTRO = 0.04209792
eigenvalues EBANDS = -754.42269364
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.31415080 eV
energy without entropy = -173.35624872 energy(sigma->0) = -173.32818344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.2357136E+00 (-0.8497551E-02)
number of electron 136.0000014 magnetization 0.3375482
augmentation part -6.8875970 magnetization 0.1937826
Broyden mixing:
rms(total) = 0.21932E-01 rms(broyden)= 0.21930E-01
rms(prec ) = 0.27250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8530
8.2929 2.9667 2.6976 1.7364 0.9807 0.9807 1.1099 0.8417 0.7645 0.6047
0.6301 0.6301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12221.29728163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96462284
PAW double counting = 12711.19913318 -12153.02465099
entropy T*S EENTRO = 0.03960633
eigenvalues EBANDS = -760.80525846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.54986437 eV
energy without entropy = -173.58947070 energy(sigma->0) = -173.56306648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.9618911E-01 (-0.2118539E-02)
number of electron 136.0000014 magnetization 0.2138123
augmentation part -6.8904630 magnetization 0.1374181
Broyden mixing:
rms(total) = 0.18048E-01 rms(broyden)= 0.18046E-01
rms(prec ) = 0.21694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
8.4520 3.1932 2.7905 1.9467 0.9909 0.9909 1.1533 0.9159 0.9159 0.6857
0.6102 0.6145 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12217.79243449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11972091
PAW double counting = 12710.01988310 -12151.85624997
entropy T*S EENTRO = 0.03868069
eigenvalues EBANDS = -764.23942193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.64605348 eV
energy without entropy = -173.68473417 energy(sigma->0) = -173.65894704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.6643583E-01 (-0.7291344E-03)
number of electron 136.0000014 magnetization 0.1095266
augmentation part -6.8899222 magnetization 0.0724721
Broyden mixing:
rms(total) = 0.93339E-02 rms(broyden)= 0.93329E-02
rms(prec ) = 0.12290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
8.5763 3.5801 2.7934 2.1210 0.9867 0.9867 1.1622 1.1622 0.9958 0.8233
0.6818 0.6105 0.6136 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8728.21542233
-Hartree energ DENC = -12215.22847130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.23490219
PAW double counting = 12701.04654718 -12142.88666070
entropy T*S EENTRO = 0.03837634
eigenvalues EBANDS = -766.75058865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.71248930 eV
energy without entropy = -173.75086564 energy(sigma->0) = -173.72528141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------