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 15:39:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.926 0.530 0.104- 19 2.31 14 2.40 3 2.44
2 0.855 0.233 0.432- 4 2.37 13 2.38 20 2.44
3 0.131 0.450 0.196- 8 2.32 17 2.36 7 2.36 1 2.44
4 0.097 0.286 0.335- 18 2.30 7 2.36 2 2.37 8 2.56
5 0.818 0.337 0.026- 14 2.34 7 2.35 23 2.35 10 2.38
6 0.956 0.423 0.521- 8 2.33 13 2.37 11 2.39 24 2.40
7 0.081 0.336 0.138- 21 2.34 5 2.35 4 2.36 3 2.36
8 0.193 0.407 0.390- 3 2.32 6 2.33 22 2.45 4 2.56 18 2.60
9 0.835 0.551 0.512- 11 2.39 27 2.44
10 0.773 0.246 0.885- 5 2.38 28 2.39 12 2.40 31 2.46
11 0.053 0.512 0.653- 16 2.33 6 2.39 9 2.39 25 2.45
12 0.019 0.208 0.767- 26 2.34 10 2.40 15 2.51
13 0.901 0.312 0.595- 31 2.32 6 2.37 2 2.38 15 2.41
14 0.863 0.446 0.949- 16 2.32 5 2.34 32 2.35 1 2.40
15 0.139 0.325 0.738- 29 2.34 16 2.40 13 2.41 12 2.51 26 2.54
16 0.101 0.438 0.817- 14 2.32 11 2.33 30 2.34 15 2.40
17 0.419 0.461 0.122- 19 2.31 30 2.35 3 2.36 23 2.43
18 0.370 0.295 0.422- 4 2.30 29 2.32 20 2.36 8 2.60
19 0.690 0.484 0.206- 17 2.31 1 2.31 24 2.35
20 0.652 0.315 0.342- 24 2.35 18 2.36 23 2.36 2 2.44
21 0.327 0.321 0.011- 26 2.33 7 2.34 30 2.39 23 2.40
22 0.440 0.440 0.521- 24 2.37 25 2.43 8 2.45 29 2.48
23 0.565 0.352 0.144- 5 2.35 20 2.36 21 2.40 17 2.43
24 0.695 0.429 0.399- 19 2.35 20 2.35 22 2.37 6 2.40
25 0.317 0.552 0.548- 35 1.74 22 2.43 11 2.45 27 2.47
26 0.279 0.233 0.870- 21 2.33 12 2.34 28 2.39 15 2.54
27 0.596 0.537 0.659- 35 1.41 9 2.44 32 2.47 25 2.47
28 0.538 0.211 0.754- 10 2.39 26 2.39 31 2.54
29 0.400 0.328 0.626- 18 2.32 15 2.34 31 2.37 22 2.48
30 0.372 0.430 0.916- 32 2.33 16 2.34 17 2.35 21 2.39
31 0.671 0.329 0.731- 13 2.32 29 2.37 32 2.40 10 2.46 28 2.54
32 0.632 0.442 0.807- 30 2.33 14 2.35 31 2.40 27 2.47
33 0.697 0.641 0.732-
34 0.615 0.696 0.447-
35 0.440 0.574 0.677- 27 1.41 25 1.74
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)
0.926295170 0.530131970 0.104309530
0.854536360 0.233166960 0.431696620
0.130626480 0.449645690 0.196071340
0.096986820 0.285566980 0.335220080
0.818495820 0.336717380 0.025920890
0.955638680 0.423270210 0.520517120
0.081289890 0.335500290 0.137587860
0.193491960 0.406531890 0.389920920
0.834713550 0.550748750 0.512177820
0.773189720 0.245791690 0.884857100
0.053350260 0.512428010 0.653044470
0.018787240 0.207673550 0.766917940
0.901234570 0.311849480 0.594939820
0.863272810 0.446281890 0.949063720
0.139096850 0.325184980 0.738419630
0.101039100 0.438289880 0.816954460
0.418685880 0.461368260 0.122100180
0.370365250 0.295043130 0.421546160
0.689649930 0.483782170 0.206095690
0.651737710 0.314626190 0.341553710
0.326620300 0.321154620 0.010991750
0.439843980 0.439545370 0.521053380
0.564507820 0.352423360 0.144115200
0.694825090 0.428822640 0.398899060
0.317250330 0.552318340 0.547864870
0.278602310 0.233267860 0.870184530
0.595920110 0.536754230 0.659429570
0.538015840 0.211037460 0.754191550
0.399956550 0.328274690 0.626012760
0.371535170 0.429518810 0.915727150
0.671489800 0.328757270 0.730791410
0.631765540 0.442314480 0.807387880
0.697396280 0.641022250 0.732401400
0.615340170 0.696203480 0.446606100
0.439906910 0.573657870 0.677320520
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= 104
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 36
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)
0.92629517 0.53013197 0.10430953
0.85453636 0.23316696 0.43169662
0.13062648 0.44964569 0.19607134
0.09698682 0.28556698 0.33522008
0.81849582 0.33671738 0.02592089
0.95563868 0.42327021 0.52051712
0.08128989 0.33550029 0.13758786
0.19349196 0.40653189 0.38992092
0.83471355 0.55074875 0.51217782
0.77318972 0.24579169 0.88485710
0.05335026 0.51242801 0.65304447
0.01878724 0.20767355 0.76691794
0.90123457 0.31184948 0.59493982
0.86327281 0.44628189 0.94906372
0.13909685 0.32518498 0.73841963
0.10103910 0.43828988 0.81695446
0.41868588 0.46136826 0.12210018
0.37036525 0.29504313 0.42154616
0.68964993 0.48378217 0.20609569
0.65173771 0.31462619 0.34155371
0.32662030 0.32115462 0.01099175
0.43984398 0.43954537 0.52105338
0.56450782 0.35242336 0.14411520
0.69482509 0.42882264 0.39889906
0.31725033 0.55231834 0.54786487
0.27860231 0.23326786 0.87018453
0.59592011 0.53675423 0.65942957
0.53801584 0.21103746 0.75419155
0.39995655 0.32827469 0.62601276
0.37153517 0.42951881 0.91572715
0.67148980 0.32875727 0.73079141
0.63176554 0.44231448 0.80738788
0.69739628 0.64102225 0.73240140
0.61534017 0.69620348 0.44660610
0.43990691 0.57365787 0.67732052
position of ions in cartesian coordinates (Angst):
7.09829252 10.42403794 1.13042950
6.54839758 4.58478525 4.67840851
1.00100378 8.84142817 2.12487609
0.74321970 5.61513208 3.63286716
6.27221532 6.62090751 0.28091142
7.32315477 8.32280447 5.64097936
0.62293256 6.59697575 1.49107541
1.48274824 7.99367721 4.22567439
6.39649341 10.82942775 5.55060420
5.92503014 4.83302658 9.58942646
0.40882838 10.07592320 7.07721271
0.14396850 4.08350578 8.31128911
6.90625063 6.13192751 6.44751751
6.61534587 8.77528543 10.28525029
1.06591307 6.39414478 8.00244552
0.77427273 8.61813774 8.85354789
3.20843177 9.07193023 1.32323140
2.83814595 5.80146257 4.56840534
5.28485638 9.51265719 2.23351258
4.99433125 6.18652624 3.70150636
2.50292402 6.31489541 0.11912045
3.37056840 8.64282456 5.64679095
4.32587988 6.92973577 1.56181389
5.32451415 8.43198245 4.32297283
2.43112100 10.86029075 5.93735404
2.13495736 4.58676926 9.43041600
4.56659539 10.55425210 7.14640970
4.12286918 4.14965068 8.17336992
3.06490704 6.45489806 6.78426304
2.84711116 8.44567131 9.92397321
5.14569349 6.46438708 7.91977652
4.84128251 8.69727385 8.74987238
5.34421743 12.60448460 7.93722440
4.71541326 13.68951865 4.83998642
3.37105064 11.27989206 7.34029858
--------------------------------------------------------------------------------------------------------
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 655269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 4142 (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 : 1672
total energy-change (2. order) : 0.6104539E+03 (-0.3903101E+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 = 9098.79293666
-Hartree energ DENC = -12373.50077266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46665556
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00928461
eigenvalues EBANDS = -191.83897851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.45388275 eV
energy without entropy = 610.44459814 energy(sigma->0) = 610.45078788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.6977832E+03 (-0.6627193E+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 = 9098.79293666
-Hartree energ DENC = -12373.50077266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46665556
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02207188
eigenvalues EBANDS = -889.59086781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.32936304 eV
energy without entropy = -87.30729116 energy(sigma->0) = -87.32200575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7563158E+02 (-0.7392337E+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 = 9098.79293666
-Hartree energ DENC = -12373.50077266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46665556
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01246936
eigenvalues EBANDS = -965.23204876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.96094147 eV
energy without entropy = -162.94847211 energy(sigma->0) = -162.95678501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2957439E+01 (-0.2937153E+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 = 9098.79293666
-Hartree energ DENC = -12373.50077266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46665556
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01425912
eigenvalues EBANDS = -968.18769837
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.91838085 eV
energy without entropy = -165.90412173 energy(sigma->0) = -165.91362781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1400640E+00 (-0.1399947E+00)
number of electron 136.0000044 magnetization 30.4090558
augmentation part -6.9109061 magnetization 26.4315652
Broyden mixing:
rms(total) = 0.26511E+01 rms(broyden)= 0.26509E+01
rms(prec ) = 0.27584E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12373.50077266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46665556
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01440200
eigenvalues EBANDS = -968.32761945
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.05844481 eV
energy without entropy = -166.04404281 energy(sigma->0) = -166.05364414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2467347E+02 (-0.5685371E+01)
number of electron 136.0000041 magnetization 25.0300935
augmentation part -6.9810502 magnetization 20.7772251
Broyden mixing:
rms(total) = 0.16411E+01 rms(broyden)= 0.16410E+01
rms(prec ) = 0.16961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0210
1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12467.11412573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.80570559
PAW double counting = 6315.57560518 -5756.04261412
entropy T*S EENTRO = -0.02985878
eigenvalues EBANDS = -865.84899650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.38497117 eV
energy without entropy = -141.35511239 energy(sigma->0) = -141.37501825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4197629E+01 (-0.1804515E+01)
number of electron 136.0000037 magnetization 21.1890281
augmentation part -7.0699983 magnetization 17.0886525
Broyden mixing:
rms(total) = 0.10632E+01 rms(broyden)= 0.10630E+01
rms(prec ) = 0.10915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
1.6102 0.7058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12542.01868423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.57491851
PAW double counting = 10288.61605534 -9730.42767743
entropy T*S EENTRO = -0.03185470
eigenvalues EBANDS = -791.63098748
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.18734265 eV
energy without entropy = -137.15548795 energy(sigma->0) = -137.17672442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4395582E+00 (-0.1990395E+00)
number of electron 136.0000038 magnetization 16.6334210
augmentation part -7.0425534 magnetization 12.8195975
Broyden mixing:
rms(total) = 0.72384E+00 rms(broyden)= 0.72382E+00
rms(prec ) = 0.73631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
2.1547 1.0295 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12571.01692529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.15055413
PAW double counting = 12374.30533934 -11816.49776765
entropy T*S EENTRO = -0.02822318
eigenvalues EBANDS = -763.11949429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.62690084 eV
energy without entropy = -137.59867766 energy(sigma->0) = -137.61749311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4521141E+01 (-0.3237686E+00)
number of electron 136.0000040 magnetization 14.2435775
augmentation part -6.9319021 magnetization 11.3173026
Broyden mixing:
rms(total) = 0.56139E+00 rms(broyden)= 0.56132E+00
rms(prec ) = 0.57130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
2.4555 0.9803 0.8258 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12597.21591014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.82793093
PAW double counting = 13686.03986807 -13128.31694771
entropy T*S EENTRO = -0.00935498
eigenvalues EBANDS = -739.69849095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.14804229 eV
energy without entropy = -142.13868731 energy(sigma->0) = -142.14492396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3387256E+01 (-0.8365754E-01)
number of electron 136.0000040 magnetization 8.7237805
augmentation part -6.9098052 magnetization 6.2180617
Broyden mixing:
rms(total) = 0.45703E+00 rms(broyden)= 0.45702E+00
rms(prec ) = 0.46277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
2.8617 1.2059 1.2059 0.7780 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12614.22643892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.17293277
PAW double counting = 14084.44919548 -13526.90972032
entropy T*S EENTRO = 0.00236001
eigenvalues EBANDS = -724.55848656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.53529873 eV
energy without entropy = -145.53765873 energy(sigma->0) = -145.53608539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9187886E+01 (-0.7146768E+00)
number of electron 136.0000039 magnetization 4.9313004
augmentation part -6.9163488 magnetization 3.0364611
Broyden mixing:
rms(total) = 0.33431E+00 rms(broyden)= 0.33423E+00
rms(prec ) = 0.34824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
4.2479 1.9605 0.9112 0.9112 0.7315 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12640.05471609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.63042047
PAW double counting = 14405.20883475 -13847.55929294
entropy T*S EENTRO = 0.02302675
eigenvalues EBANDS = -703.59134117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.72318481 eV
energy without entropy = -154.74621157 energy(sigma->0) = -154.73086040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6986017E+01 (-0.5944471E+00)
number of electron 136.0000038 magnetization 4.0234354
augmentation part -6.9269413 magnetization 2.0297204
Broyden mixing:
rms(total) = 0.26527E+00 rms(broyden)= 0.26524E+00
rms(prec ) = 0.28711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
5.0173 2.4027 0.9562 0.9562 0.7562 0.6048 0.6952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12640.97415978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.11824920
PAW double counting = 14022.59305166 -13464.71999410
entropy T*S EENTRO = 0.03584935
eigenvalues EBANDS = -705.40642391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.70920162 eV
energy without entropy = -161.74505097 energy(sigma->0) = -161.72115140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3409888E+01 (-0.3084785E+00)
number of electron 136.0000038 magnetization 3.6681630
augmentation part -6.8987032 magnetization 1.6615392
Broyden mixing:
rms(total) = 0.12476E+00 rms(broyden)= 0.12470E+00
rms(prec ) = 0.14508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
5.3863 2.6087 1.0669 1.0669 0.8897 0.8897 0.6164 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12627.74174826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.95985162
PAW double counting = 13507.16586759 -12949.05809039
entropy T*S EENTRO = 0.03060965
eigenvalues EBANDS = -719.43660068
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.11908935 eV
energy without entropy = -165.14969900 energy(sigma->0) = -165.12929257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1143844E+01 (-0.1224686E+00)
number of electron 136.0000040 magnetization 3.2038494
augmentation part -6.8636924 magnetization 1.1834586
Broyden mixing:
rms(total) = 0.11723E+00 rms(broyden)= 0.11716E+00
rms(prec ) = 0.13564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
5.7658 2.8052 1.4260 0.9378 0.9378 0.8259 0.8259 0.6146 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12615.83954283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.01958020
PAW double counting = 13303.05035772 -12744.87039176
entropy T*S EENTRO = 0.03761029
eigenvalues EBANDS = -731.50211054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.26293295 eV
energy without entropy = -166.30054324 energy(sigma->0) = -166.27546971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6192806E+00 (-0.3697492E-01)
number of electron 136.0000040 magnetization 2.7114498
augmentation part -6.8671040 magnetization 0.7140938
Broyden mixing:
rms(total) = 0.82884E-01 rms(broyden)= 0.82875E-01
rms(prec ) = 0.98370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
6.1309 2.6672 2.0388 1.0111 1.0111 0.8169 0.8169 0.7294 0.6002 0.6002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12606.13104892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.66205122
PAW double counting = 13299.38296317 -12741.19474175
entropy T*S EENTRO = 0.03395467
eigenvalues EBANDS = -741.19201387
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.88221355 eV
energy without entropy = -166.91616822 energy(sigma->0) = -166.89353177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3948413E+00 (-0.3349990E-01)
number of electron 136.0000039 magnetization 2.7403976
augmentation part -6.8851252 magnetization 0.9300676
Broyden mixing:
rms(total) = 0.87427E-01 rms(broyden)= 0.87372E-01
rms(prec ) = 0.11079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
6.1322 2.6665 2.0316 1.0096 1.0096 0.8134 0.8134 0.7314 0.6034 0.6034
0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12599.91504720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.99932314
PAW double counting = 13409.29290587 -12851.14190035
entropy T*S EENTRO = 0.00883989
eigenvalues EBANDS = -747.40325428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.27705485 eV
energy without entropy = -167.28589474 energy(sigma->0) = -167.28000148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2323903E-01 (-0.1016923E-01)
number of electron 136.0000039 magnetization 2.5846625
augmentation part -6.8971244 magnetization 0.7062589
Broyden mixing:
rms(total) = 0.84302E-01 rms(broyden)= 0.84291E-01
rms(prec ) = 0.10225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
6.2393 2.7880 2.1269 1.0079 1.0079 0.8353 0.8353 0.7699 0.5938 0.5500
0.5500 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12600.72115172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.97113059
PAW double counting = 13409.78031486 -12851.62933950
entropy T*S EENTRO = 0.01709496
eigenvalues EBANDS = -746.61032818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.25381581 eV
energy without entropy = -167.27091077 energy(sigma->0) = -167.25951413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7416994E-01 (-0.1872323E-01)
number of electron 136.0000039 magnetization 2.4136839
augmentation part -6.9016062 magnetization 0.4449545
Broyden mixing:
rms(total) = 0.49743E-01 rms(broyden)= 0.49729E-01
rms(prec ) = 0.59146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
6.4484 2.9011 2.2359 0.5094 0.9686 0.9686 0.9694 0.9694 0.7111 0.7111
0.6034 0.6034 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12596.12509825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.21649566
PAW double counting = 13329.35285698 -12771.19406079
entropy T*S EENTRO = 0.03298792
eigenvalues EBANDS = -751.05890031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.32798576 eV
energy without entropy = -167.36097367 energy(sigma->0) = -167.33898173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1939384E+00 (-0.8499126E-02)
number of electron 136.0000039 magnetization 2.2909853
augmentation part -6.8940191 magnetization 0.3871891
Broyden mixing:
rms(total) = 0.47159E-01 rms(broyden)= 0.47149E-01
rms(prec ) = 0.61747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
6.5336 3.0396 2.2546 0.5626 1.3127 1.3127 0.9621 0.9621 0.7803 0.7803
0.6395 0.6395 0.6003 0.4879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12592.26303393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46118946
PAW double counting = 13285.53730969 -12727.38103396
entropy T*S EENTRO = 0.02492428
eigenvalues EBANDS = -754.85962508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.52192411 eV
energy without entropy = -167.54684839 energy(sigma->0) = -167.53023221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1404489E-01 (-0.9165375E-01)
number of electron 136.0000039 magnetization 2.2488262
augmentation part -6.8906583 magnetization 0.2691543
Broyden mixing:
rms(total) = 0.42517E-01 rms(broyden)= 0.42491E-01
rms(prec ) = 0.46901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
6.5834 2.7165 2.7165 0.5712 1.4709 1.4709 0.9616 0.9616 0.7735 0.7735
0.7995 0.6128 0.6128 0.5627 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12588.46708959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63103938
PAW double counting = 13204.30995719 -12646.17042869
entropy T*S EENTRO = 0.03543562
eigenvalues EBANDS = -758.49352850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.53596900 eV
energy without entropy = -167.57140462 energy(sigma->0) = -167.54778087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1065362E-01 (-0.2307993E-01)
number of electron 136.0000039 magnetization 2.1995421
augmentation part -6.8865512 magnetization 0.2300969
Broyden mixing:
rms(total) = 0.50864E-01 rms(broyden)= 0.50858E-01
rms(prec ) = 0.55232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
6.6341 2.8113 2.8113 1.5139 1.5139 0.5729 0.9425 0.9425 0.8658 0.8658
0.8602 0.6242 0.6242 0.5914 0.4972 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12586.85568196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68890114
PAW double counting = 13212.33368868 -12654.20611905
entropy T*S EENTRO = 0.03177435
eigenvalues EBANDS = -760.04210786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.54662262 eV
energy without entropy = -167.57839697 energy(sigma->0) = -167.55721407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7593696E-01 (-0.4070627E-01)
number of electron 136.0000039 magnetization 2.1471494
augmentation part -6.8875093 magnetization 0.1843069
Broyden mixing:
rms(total) = 0.44923E-01 rms(broyden)= 0.44921E-01
rms(prec ) = 0.48394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
6.6941 2.7370 2.7370 1.5770 1.5770 0.5736 0.9588 0.9588 1.0346 1.0346
0.7953 0.6389 0.6389 0.6961 0.6273 0.5750 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12585.58168866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67381591
PAW double counting = 13234.09395157 -12675.96859116
entropy T*S EENTRO = 0.02962854
eigenvalues EBANDS = -761.25089439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.47068566 eV
energy without entropy = -167.50031420 energy(sigma->0) = -167.48056184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.7837744E-01 (-0.1341298E-01)
number of electron 136.0000039 magnetization 2.1104676
augmentation part -6.8902105 magnetization 0.1513351
Broyden mixing:
rms(total) = 0.31749E-01 rms(broyden)= 0.31747E-01
rms(prec ) = 0.34308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
6.7272 2.5383 2.5383 2.0364 2.0364 0.5739 0.9752 0.9752 1.1643 1.1643
0.7127 0.7127 0.7252 0.6554 0.5877 0.5599 0.5599 0.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12585.37142002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61646269
PAW double counting = 13261.67376177 -12703.54601624
entropy T*S EENTRO = 0.02918983
eigenvalues EBANDS = -761.44208524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.39230822 eV
energy without entropy = -167.42149806 energy(sigma->0) = -167.40203817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1300168E+00 (-0.8408558E-02)
number of electron 136.0000039 magnetization 2.0792045
augmentation part -6.8924232 magnetization 0.1230305
Broyden mixing:
rms(total) = 0.21999E-01 rms(broyden)= 0.21997E-01
rms(prec ) = 0.24317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
6.7741 2.9601 2.9601 2.3004 2.0869 0.5740 0.9664 0.9664 1.2001 1.2001
1.0958 0.8546 0.8546 0.7227 0.5940 0.5940 0.6005 0.5709 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12584.94096128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.51850753
PAW double counting = 13286.96462745 -12728.83497272
entropy T*S EENTRO = 0.02903864
eigenvalues EBANDS = -761.84224039
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.26229147 eV
energy without entropy = -167.29133011 energy(sigma->0) = -167.27197102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1888346E+00 (-0.8035919E-02)
number of electron 136.0000039 magnetization 2.0701021
augmentation part -6.8928939 magnetization 0.1171355
Broyden mixing:
rms(total) = 0.23297E-01 rms(broyden)= 0.23296E-01
rms(prec ) = 0.26368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
6.7791 3.5815 3.5815 2.7548 0.5740 1.5375 1.5375 1.5021 0.9677 0.9677
0.9262 0.9262 0.7837 0.7837 0.6025 0.6025 0.6174 0.6174 0.5848 0.4725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12583.96542420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.38565260
PAW double counting = 13286.32509596 -12728.19499230
entropy T*S EENTRO = 0.02894788
eigenvalues EBANDS = -762.76215592
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.07345683 eV
energy without entropy = -167.10240470 energy(sigma->0) = -167.08310612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.2601191E+00 (-0.6111394E-02)
number of electron 136.0000039 magnetization 2.0720236
augmentation part -6.8920545 magnetization 0.1205133
Broyden mixing:
rms(total) = 0.29835E-01 rms(broyden)= 0.29834E-01
rms(prec ) = 0.34112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
6.7794 3.5777 3.5777 2.7537 0.5740 1.5380 1.5380 1.4986 0.9677 0.9677
0.9264 0.9264 0.7842 0.7842 0.6024 0.6024 0.6178 0.6178 0.5850 0.4725
0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12583.63773257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.17897302
PAW double counting = 13277.97533711 -12719.84019850
entropy T*S EENTRO = 0.02888217
eigenvalues EBANDS = -763.04137725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.81333771 eV
energy without entropy = -166.84221988 energy(sigma->0) = -166.82296510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1084331E+00 (-0.8920369E-03)
number of electron 136.0000039 magnetization 2.0704567
augmentation part -6.8901208 magnetization 0.1193828
Broyden mixing:
rms(total) = 0.35186E-01 rms(broyden)= 0.35185E-01
rms(prec ) = 0.39985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
6.7817 3.5613 3.5613 2.7408 1.5889 1.5889 0.5740 1.3908 0.9677 0.9677
0.9335 0.9335 0.7809 0.7809 0.6005 0.6005 0.6174 0.6174 0.5896 0.4721
0.3226 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12583.65181740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.08779233
PAW double counting = 13274.04507589 -12715.90754031
entropy T*S EENTRO = 0.02886658
eigenvalues EBANDS = -763.01242142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.70490464 eV
energy without entropy = -166.73377122 energy(sigma->0) = -166.71452684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.6062760E-01 (-0.1316988E-03)
number of electron 136.0000039 magnetization 2.0616775
augmentation part -6.8897523 magnetization 0.1104118
Broyden mixing:
rms(total) = 0.35327E-01 rms(broyden)= 0.35326E-01
rms(prec ) = 0.39902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
6.8132 3.4984 3.4984 2.6517 1.7960 1.7076 1.7076 0.5740 0.9683 0.9683
1.1881 0.9814 0.9814 0.7528 0.7528 0.5983 0.5983 0.6343 0.6343 0.5802
0.4844 0.4524 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12583.56033953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.14228685
PAW double counting = 13274.79229410 -12716.65648003
entropy T*S EENTRO = 0.02888167
eigenvalues EBANDS = -763.10832597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.76553225 eV
energy without entropy = -166.79441392 energy(sigma->0) = -166.77515947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2004919E+00 (-0.1197790E-02)
number of electron 136.0000039 magnetization 2.0494099
augmentation part -6.8899425 magnetization 0.0978583
Broyden mixing:
rms(total) = 0.31876E-01 rms(broyden)= 0.31876E-01
rms(prec ) = 0.35644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
6.8454 3.3651 3.4099 3.4099 2.6416 1.8063 1.8063 0.5740 0.9686 0.9686
1.1294 0.9187 0.9187 0.7396 0.7396 0.5636 0.5636 0.7143 0.6181 0.6181
0.5762 0.5762 0.4622 0.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12583.28602520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.31654944
PAW double counting = 13281.01920403 -12722.88857205
entropy T*S EENTRO = 0.02891839
eigenvalues EBANDS = -763.40372428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.96602419 eV
energy without entropy = -166.99494259 energy(sigma->0) = -166.97566366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2741776E+00 (-0.3950867E-02)
number of electron 136.0000039 magnetization 2.0211706
augmentation part -6.8907414 magnetization 0.0693670
Broyden mixing:
rms(total) = 0.25889E-01 rms(broyden)= 0.25889E-01
rms(prec ) = 0.28554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
6.8968 5.0977 3.5436 3.5436 2.7215 1.7316 1.7316 0.5740 1.3751 0.9700
0.9700 0.7805 0.7805 0.9843 0.9843 0.8163 0.8163 0.7849 0.6152 0.6152
0.5988 0.5988 0.5824 0.4682 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9098.79293666
-Hartree energ DENC = -12582.90115280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54729442
PAW double counting = 13288.93804638 -12730.81430974
entropy T*S EENTRO = 0.02899134
eigenvalues EBANDS = -763.82520688
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.24020177 eV
energy without entropy = -167.26919311 energy(sigma->0) = -167.24986555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------