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 15:39:22
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 0.902 0.525 0.108- 14 2.35 19 2.35 3 2.38
2 0.879 0.237 0.438- 4 2.35 13 2.37 20 2.39
3 0.138 0.459 0.186- 8 2.30 17 2.33 1 2.38 7 2.47
4 0.116 0.290 0.340- 7 2.32 18 2.33 2 2.35 8 2.46
5 0.843 0.331 0.025- 23 2.32 7 2.33 14 2.36 10 2.37
6 0.958 0.424 0.515- 8 2.34 13 2.35 24 2.36 11 2.43
7 0.096 0.336 0.144- 21 2.31 4 2.32 5 2.33 3 2.47
8 0.188 0.411 0.376- 3 2.30 6 2.34 22 2.34 4 2.46
9 0.825 0.551 0.533- 27 2.38 11 2.38 24 2.58
10 0.782 0.246 0.875- 28 2.34 5 2.37 12 2.41 31 2.49
11 0.075 0.513 0.646- 25 2.36 9 2.38 16 2.39 6 2.43
12 0.040 0.211 0.764- 26 2.35 10 2.41 15 2.51
13 0.906 0.317 0.601- 31 2.33 6 2.35 2 2.37 15 2.41
14 0.876 0.443 0.951- 32 2.33 16 2.34 1 2.35 5 2.36
15 0.158 0.329 0.732- 29 2.32 16 2.37 13 2.41 26 2.48 12 2.51
16 0.115 0.439 0.818- 14 2.34 30 2.36 15 2.37 11 2.39
17 0.396 0.508 0.116- 3 2.33 30 2.35 19 2.39
18 0.387 0.268 0.430- 20 2.31 29 2.32 4 2.33
19 0.666 0.465 0.194- 24 2.33 1 2.35 17 2.39 23 2.43
20 0.649 0.301 0.345- 18 2.31 23 2.31 2 2.39
21 0.347 0.334 0.025- 7 2.31 30 2.37 23 2.38 26 2.39
22 0.428 0.434 0.502- 8 2.34 24 2.34 29 2.36 25 2.38
23 0.601 0.346 0.150- 20 2.31 5 2.32 21 2.38 19 2.43
24 0.699 0.451 0.406- 19 2.33 22 2.34 6 2.36 9 2.58
25 0.362 0.543 0.587- 35 1.69 27 2.33 11 2.36 22 2.38
26 0.284 0.246 0.879- 12 2.35 21 2.39 28 2.40 15 2.48
27 0.622 0.541 0.698- 33 1.53 25 2.33 32 2.35 9 2.38
28 0.536 0.216 0.759- 10 2.34 26 2.40 31 2.54
29 0.408 0.330 0.612- 15 2.32 18 2.32 31 2.36 22 2.36
30 0.374 0.443 0.935- 32 2.33 17 2.35 16 2.36 21 2.37
31 0.667 0.334 0.729- 13 2.33 29 2.36 32 2.39 10 2.49 28 2.54
32 0.633 0.443 0.822- 14 2.33 30 2.33 27 2.35 31 2.39
33 0.653 0.603 0.782- 27 1.53
34 0.480 0.631 0.484- 35 1.00
35 0.364 0.608 0.485- 34 1.00 25 1.69
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)
0.901629670 0.525043640 0.108127680
0.879033070 0.236880720 0.437963800
0.137810610 0.458637530 0.185695550
0.116044180 0.290297420 0.340217530
0.843349890 0.330834230 0.024620260
0.957681760 0.424458360 0.514532000
0.096418710 0.336073040 0.143766200
0.188492170 0.410512670 0.375782220
0.825291300 0.550565310 0.532866520
0.782480720 0.246474310 0.874616140
0.074744960 0.513358400 0.645794100
0.040096600 0.211182570 0.764364900
0.906475050 0.316739860 0.600971630
0.875962190 0.443298260 0.951404280
0.157630200 0.329236430 0.732243240
0.114944810 0.439128670 0.817588400
0.396471950 0.508196890 0.115959270
0.386631290 0.268435730 0.430134360
0.666101540 0.464603000 0.194132900
0.649086650 0.301333010 0.344682120
0.347307270 0.333810230 0.025007760
0.428418140 0.434042430 0.502425470
0.601249970 0.346057920 0.150078720
0.699163880 0.450627530 0.406353470
0.362329420 0.542652350 0.587186940
0.284297000 0.245902860 0.879191280
0.622257750 0.541470670 0.698365550
0.536083160 0.216154800 0.759338110
0.407519700 0.330448090 0.611905460
0.373978520 0.443113870 0.934622840
0.666885280 0.333587820 0.729361930
0.633118990 0.443340670 0.821513950
0.652541290 0.603237140 0.782072600
0.479956950 0.631125390 0.484058060
0.363975700 0.607810340 0.484946810
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)
0.90162967 0.52504364 0.10812768
0.87903307 0.23688072 0.43796380
0.13781061 0.45863753 0.18569555
0.11604418 0.29029742 0.34021753
0.84334989 0.33083423 0.02462026
0.95768176 0.42445836 0.51453200
0.09641871 0.33607304 0.14376620
0.18849217 0.41051267 0.37578222
0.82529130 0.55056531 0.53286652
0.78248072 0.24647431 0.87461614
0.07474496 0.51335840 0.64579410
0.04009660 0.21118257 0.76436490
0.90647505 0.31673986 0.60097163
0.87596219 0.44329826 0.95140428
0.15763020 0.32923643 0.73224324
0.11494481 0.43912867 0.81758840
0.39647195 0.50819689 0.11595927
0.38663129 0.26843573 0.43013436
0.66610154 0.46460300 0.19413290
0.64908665 0.30133301 0.34468212
0.34730727 0.33381023 0.02500776
0.42841814 0.43404243 0.50242547
0.60124997 0.34605792 0.15007872
0.69916388 0.45062753 0.40635347
0.36232942 0.54265235 0.58718694
0.28429700 0.24590286 0.87919128
0.62225775 0.54147067 0.69836555
0.53608316 0.21615480 0.75933811
0.40751970 0.33044809 0.61190546
0.37397852 0.44311387 0.93462284
0.66688528 0.33358782 0.72936193
0.63311899 0.44334067 0.82151395
0.65254129 0.60323714 0.78207260
0.47995695 0.63112539 0.48405806
0.36397570 0.60781034 0.48494681
position of ions in cartesian coordinates (Angst):
6.90927832 10.32398560 1.17180778
6.73611832 4.65780929 4.74632757
1.05605649 9.01823562 2.01243096
0.88925816 5.70814720 3.68702583
6.46267454 6.50522655 0.26681616
7.33881110 8.34616718 5.57611706
0.73886622 6.60823779 1.55803169
1.44443435 8.07195168 4.07244962
6.32428976 10.82582075 5.77481302
5.99622801 4.84644900 9.47844251
0.57277810 10.09421756 6.99863857
0.30726426 4.15250399 8.28362116
6.94640896 6.22808754 6.51288581
6.71258586 8.71661802 10.31061555
1.20793599 6.47380885 7.93551038
0.88083357 8.63463095 8.86041806
3.03820420 9.99272627 1.25668076
2.96279424 5.27827860 4.66147789
5.10440271 9.13553525 2.10386871
4.97401591 5.92514111 3.73540975
2.66145034 6.56374393 0.27101560
3.28301105 8.53461971 5.44491545
4.60743865 6.80457149 1.62644211
5.35776273 8.86073419 4.40375821
2.77656658 10.67022742 6.36349754
2.17859634 4.83521253 9.52802449
4.76842336 10.64699193 7.56836904
4.10805886 4.25027345 8.22914453
3.12286421 6.49763384 6.63137857
2.86583480 8.71299234 10.12875072
5.11040859 6.55937066 7.90428487
4.85165413 8.71745193 8.90296027
5.00048916 11.86151221 8.47552411
3.67795810 12.40988166 5.24586305
2.78918219 11.95143550 5.25549467
--------------------------------------------------------------------------------------------------------
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 1357
Maximum index for augmentation-charges 4136 (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 : 1664
total energy-change (2. order) : 0.6007916E+03 (-0.3901117E+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 = 8796.38178134
-Hartree energ DENC = -12082.04986430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.77477465
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01398585
eigenvalues EBANDS = -190.20961393
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.79161082 eV
energy without entropy = 600.80559667 energy(sigma->0) = 600.79627277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.6935840E+03 (-0.6590244E+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 = 8796.38178134
-Hartree energ DENC = -12082.04986430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.77477465
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00674851
eigenvalues EBANDS = -883.81435231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.79239320 eV
energy without entropy = -92.79914171 energy(sigma->0) = -92.79464270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7368028E+02 (-0.7217264E+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 = 8796.38178134
-Hartree energ DENC = -12082.04986430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.77477465
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00177151
eigenvalues EBANDS = -957.48965752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.47267541 eV
energy without entropy = -166.47444692 energy(sigma->0) = -166.47326592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2708417E+01 (-0.2693003E+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 = 8796.38178134
-Hartree energ DENC = -12082.04986430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.77477465
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00325506
eigenvalues EBANDS = -960.19955764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.18109199 eV
energy without entropy = -169.18434705 energy(sigma->0) = -169.18217701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1344612E+00 (-0.1343963E+00)
number of electron 135.9999942 magnetization 30.3634763
augmentation part -6.9264151 magnetization 26.6136683
Broyden mixing:
rms(total) = 0.25876E+01 rms(broyden)= 0.25872E+01
rms(prec ) = 0.26900E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12082.04986430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.77477465
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00324969
eigenvalues EBANDS = -960.33401344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.31555315 eV
energy without entropy = -169.31880284 energy(sigma->0) = -169.31663638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2375122E+02 (-0.6469625E+01)
number of electron 135.9999945 magnetization 25.4478698
augmentation part -6.9668642 magnetization 21.3640615
Broyden mixing:
rms(total) = 0.16038E+01 rms(broyden)= 0.16037E+01
rms(prec ) = 0.16603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
0.9599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12169.48369956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.18904056
PAW double counting = 6195.18134302 -5635.73722343
entropy T*S EENTRO = 0.03256626
eigenvalues EBANDS = -866.83785026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.56433550 eV
energy without entropy = -145.59690176 energy(sigma->0) = -145.57519092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7684553E+00 (-0.1595299E+01)
number of electron 135.9999948 magnetization 20.9958679
augmentation part -7.0306434 magnetization 17.0296360
Broyden mixing:
rms(total) = 0.10783E+01 rms(broyden)= 0.10782E+01
rms(prec ) = 0.11066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
1.4983 0.7145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12232.98804532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.77846126
PAW double counting = 9579.75910213 -9021.47606414
entropy T*S EENTRO = 0.03927999
eigenvalues EBANDS = -804.82126058
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.79588015 eV
energy without entropy = -144.83516015 energy(sigma->0) = -144.80897349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.8412385E+00 (-0.2590133E+00)
number of electron 135.9999948 magnetization 16.3617435
augmentation part -6.9855827 magnetization 12.4496916
Broyden mixing:
rms(total) = 0.69579E+00 rms(broyden)= 0.69578E+00
rms(prec ) = 0.70682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.2554 1.0078 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12270.78537456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.09198247
PAW double counting = 12019.51330086 -11461.75616666
entropy T*S EENTRO = 0.03848622
eigenvalues EBANDS = -768.02495113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.63711870 eV
energy without entropy = -145.67560493 energy(sigma->0) = -145.64994744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5207880E+01 (-0.3074059E+00)
number of electron 135.9999945 magnetization 14.1570226
augmentation part -6.8852030 magnetization 10.5033090
Broyden mixing:
rms(total) = 0.51106E+00 rms(broyden)= 0.51101E+00
rms(prec ) = 0.51955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
2.4945 1.0677 0.7343 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12301.23602593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.16113381
PAW double counting = 13437.36330408 -12879.79836580
entropy T*S EENTRO = 0.02291521
eigenvalues EBANDS = -740.50526114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.84499836 eV
energy without entropy = -150.86791357 energy(sigma->0) = -150.85263677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3586202E+01 (-0.1066650E+00)
number of electron 135.9999946 magnetization 8.2280343
augmentation part -6.8723628 magnetization 4.7982807
Broyden mixing:
rms(total) = 0.41287E+00 rms(broyden)= 0.41286E+00
rms(prec ) = 0.41798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.9511 1.3264 1.3264 0.7629 0.6035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12314.44027345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.74265616
PAW double counting = 13675.52965312 -13117.98899728
entropy T*S EENTRO = 0.00482874
eigenvalues EBANDS = -729.26332443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.43120042 eV
energy without entropy = -154.43602916 energy(sigma->0) = -154.43281000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1049768E+02 (-0.9102423E+00)
number of electron 135.9999949 magnetization 5.6418707
augmentation part -6.8984884 magnetization 3.2272557
Broyden mixing:
rms(total) = 0.31798E+00 rms(broyden)= 0.31789E+00
rms(prec ) = 0.33646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
4.1498 2.0589 0.9142 0.7601 0.7601 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12335.71227900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.46124848
PAW double counting = 13748.07313914 -13190.34758021
entropy T*S EENTRO = 0.00070528
eigenvalues EBANDS = -712.95118184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.92887607 eV
energy without entropy = -164.92958136 energy(sigma->0) = -164.92911117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4249652E+01 (-0.3092613E+00)
number of electron 135.9999949 magnetization 4.0238095
augmentation part -6.9063822 magnetization 2.1475898
Broyden mixing:
rms(total) = 0.25027E+00 rms(broyden)= 0.25025E+00
rms(prec ) = 0.27037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
4.7491 2.3806 0.9206 0.9206 0.8967 0.6749 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12333.16265779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.41992002
PAW double counting = 13459.45046928 -12901.48817646
entropy T*S EENTRO = 0.00874250
eigenvalues EBANDS = -717.03655415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.17852760 eV
energy without entropy = -169.18727010 energy(sigma->0) = -169.18144177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2517221E+01 (-0.2483942E+00)
number of electron 135.9999947 magnetization 2.7919021
augmentation part -6.8766105 magnetization 1.4003972
Broyden mixing:
rms(total) = 0.12485E+00 rms(broyden)= 0.12476E+00
rms(prec ) = 0.14061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
5.8736 2.5445 1.0096 1.0096 0.9337 0.9337 0.6345 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12321.88651869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.54571359
PAW double counting = 13023.59090357 -12465.43088970
entropy T*S EENTRO = 0.00764973
eigenvalues EBANDS = -728.90074924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.69574890 eV
energy without entropy = -171.70339863 energy(sigma->0) = -171.69829881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1100152E+01 (-0.9448745E-01)
number of electron 135.9999947 magnetization 1.7803048
augmentation part -6.8623013 magnetization 0.7766983
Broyden mixing:
rms(total) = 0.96952E-01 rms(broyden)= 0.96920E-01
rms(prec ) = 0.11171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
6.5750 2.5452 1.5956 0.9756 0.9756 0.8478 0.7926 0.6158 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12314.48811678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.44194351
PAW double counting = 12889.95391884 -12331.76650461
entropy T*S EENTRO = 0.00754427
eigenvalues EBANDS = -736.53036765
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.79590041 eV
energy without entropy = -172.80344467 energy(sigma->0) = -172.79841516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5706804E+00 (-0.4337377E-01)
number of electron 135.9999947 magnetization 1.0618100
augmentation part -6.8707634 magnetization 0.4155994
Broyden mixing:
rms(total) = 0.60015E-01 rms(broyden)= 0.60010E-01
rms(prec ) = 0.70607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
7.3453 2.3509 2.3509 1.0304 1.0304 1.1307 0.8623 0.7205 0.6158 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12305.55714909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.04000151
PAW double counting = 12893.36063134 -12335.19189257
entropy T*S EENTRO = 0.01240700
eigenvalues EBANDS = -745.42014505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.36658085 eV
energy without entropy = -173.37898786 energy(sigma->0) = -173.37071652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4674766E+00 (-0.2577532E-01)
number of electron 135.9999947 magnetization 0.7116177
augmentation part -6.8851772 magnetization 0.3108373
Broyden mixing:
rms(total) = 0.40448E-01 rms(broyden)= 0.40432E-01
rms(prec ) = 0.48118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8389
7.7956 2.6397 2.6397 1.5206 0.9972 0.9972 0.8822 0.8627 0.6019 0.6458
0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12298.37256757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59019979
PAW double counting = 12916.98330834 -12358.84011007
entropy T*S EENTRO = 0.01673519
eigenvalues EBANDS = -752.50079261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83405747 eV
energy without entropy = -173.85079267 energy(sigma->0) = -173.83963587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2223682E+00 (-0.8158484E-02)
number of electron 135.9999947 magnetization 0.4172530
augmentation part -6.8904323 magnetization 0.1679696
Broyden mixing:
rms(total) = 0.32000E-01 rms(broyden)= 0.31996E-01
rms(prec ) = 0.37195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
8.2890 3.1114 2.5485 1.8295 1.0180 1.0180 1.1245 0.8031 0.8031 0.6015
0.6407 0.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12292.65481093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93487723
PAW double counting = 12904.58683920 -12346.46207076
entropy T*S EENTRO = 0.01661105
eigenvalues EBANDS = -758.07768605
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.05642569 eV
energy without entropy = -174.07303675 energy(sigma->0) = -174.06196271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1091084E+00 (-0.3516396E-02)
number of electron 135.9999947 magnetization 0.2605958
augmentation part -6.8913227 magnetization 0.1306073
Broyden mixing:
rms(total) = 0.18831E-01 rms(broyden)= 0.18830E-01
rms(prec ) = 0.22190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
8.5718 2.9555 2.9555 2.1669 1.0257 1.0257 1.2859 0.9168 0.9168 0.7110
0.6041 0.6367 0.6367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12287.85588285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.15453964
PAW double counting = 12868.78393019 -12310.66514897
entropy T*S EENTRO = 0.01576922
eigenvalues EBANDS = -762.75923108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16553410 eV
energy without entropy = -174.18130333 energy(sigma->0) = -174.17079051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.8051593E-01 (-0.1503059E-02)
number of electron 135.9999947 magnetization 0.1386080
augmentation part -6.8870532 magnetization 0.0609945
Broyden mixing:
rms(total) = 0.12218E-01 rms(broyden)= 0.12207E-01
rms(prec ) = 0.15150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8746
8.8057 3.3231 3.1755 2.1811 1.4509 1.0242 1.0242 0.9600 0.9600 0.7605
0.6816 0.6816 0.6078 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12285.67608732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.27188368
PAW double counting = 12854.56816477 -12296.45018545
entropy T*S EENTRO = 0.01607615
eigenvalues EBANDS = -764.90170355
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.24605004 eV
energy without entropy = -174.26212619 energy(sigma->0) = -174.25140876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5054686E-01 (-0.7476581E-03)
number of electron 135.9999947 magnetization 0.0860768
augmentation part -6.8869559 magnetization 0.0573807
Broyden mixing:
rms(total) = 0.10328E-01 rms(broyden)= 0.10326E-01
rms(prec ) = 0.12019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
8.9177 3.3889 3.3889 2.0751 1.5763 1.0311 1.0311 1.1188 0.9025 0.9025
0.6808 0.6315 0.6315 0.6051 0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12283.51941899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.35453505
PAW double counting = 12853.67338194 -12295.56147037
entropy T*S EENTRO = 0.01587193
eigenvalues EBANDS = -767.01999538
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.29659690 eV
energy without entropy = -174.31246883 energy(sigma->0) = -174.30188754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2411622E-01 (-0.2022666E-03)
number of electron 135.9999947 magnetization 0.0425346
augmentation part -6.8877860 magnetization 0.0284330
Broyden mixing:
rms(total) = 0.56245E-02 rms(broyden)= 0.56235E-02
rms(prec ) = 0.69583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
9.0133 3.5799 3.5799 2.0722 1.6270 1.4353 1.0340 1.0340 0.9741 0.9741
0.7432 0.7432 0.6269 0.6269 0.6010 0.5796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12282.70199648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.37996690
PAW double counting = 12862.51314516 -12304.40313329
entropy T*S EENTRO = 0.01595653
eigenvalues EBANDS = -767.83428717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.32071313 eV
energy without entropy = -174.33666965 energy(sigma->0) = -174.32603197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1864793E-01 (-0.1843828E-03)
number of electron 135.9999947 magnetization 0.0179273
augmentation part -6.8887495 magnetization 0.0172305
Broyden mixing:
rms(total) = 0.29718E-02 rms(broyden)= 0.29694E-02
rms(prec ) = 0.39273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
9.0884 4.3319 3.1649 2.0964 1.7991 1.7991 1.0321 1.0321 1.0008 1.0008
0.8305 0.7387 0.6327 0.6327 0.6534 0.6178 0.5661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12281.73507829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.40341976
PAW double counting = 12871.38889624 -12313.27979145
entropy T*S EENTRO = 0.01590074
eigenvalues EBANDS = -768.79543756
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.33936105 eV
energy without entropy = -174.35526180 energy(sigma->0) = -174.34466130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.7294287E-02 (-0.7172873E-04)
number of electron 135.9999947 magnetization 0.0039271
augmentation part -6.8893303 magnetization 0.0103441
Broyden mixing:
rms(total) = 0.27682E-02 rms(broyden)= 0.27675E-02
rms(prec ) = 0.34366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
9.1318 4.8058 2.8712 2.8712 1.8556 1.5897 1.0339 1.0339 1.1915 1.0230
1.0230 0.7937 0.7149 0.6426 0.6255 0.5992 0.5861 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12281.02473272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.41649282
PAW double counting = 12873.25046813 -12315.14125309
entropy T*S EENTRO = 0.01579537
eigenvalues EBANDS = -769.50000924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.34665534 eV
energy without entropy = -174.36245071 energy(sigma->0) = -174.35192047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3621555E-02 (-0.3212941E-04)
number of electron 135.9999947 magnetization -0.0004027
augmentation part -6.8894472 magnetization 0.0076802
Broyden mixing:
rms(total) = 0.20374E-02 rms(broyden)= 0.20373E-02
rms(prec ) = 0.24841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
9.1423 5.0308 3.0094 3.0094 1.7666 1.7666 1.0329 1.0329 1.3110 1.1124
1.1124 0.8270 0.8270 0.6674 0.6674 0.6045 0.6045 0.5867 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12280.51510099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.42489659
PAW double counting = 12870.52725487 -12312.41705426
entropy T*S EENTRO = 0.01582188
eigenvalues EBANDS = -770.00587083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35027690 eV
energy without entropy = -174.36609878 energy(sigma->0) = -174.35555086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1072263E-02 (-0.1659180E-04)
number of electron 135.9999947 magnetization -0.0033875
augmentation part -6.8891594 magnetization 0.0028382
Broyden mixing:
rms(total) = 0.87679E-03 rms(broyden)= 0.87586E-03
rms(prec ) = 0.12987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
9.1495 5.3298 3.1611 3.1611 1.9331 1.9331 1.5247 1.0329 1.0329 1.0905
1.0905 0.9442 0.8923 0.6086 0.6086 0.6785 0.6785 0.6384 0.5855 0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12280.23038673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.42836701
PAW double counting = 12867.89559967 -12309.78475620
entropy T*S EENTRO = 0.01585696
eigenvalues EBANDS = -770.28886489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35134916 eV
energy without entropy = -174.36720612 energy(sigma->0) = -174.35663481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4287987E-03 (-0.1045833E-04)
number of electron 135.9999947 magnetization -0.0040222
augmentation part -6.8889182 magnetization 0.0003960
Broyden mixing:
rms(total) = 0.10698E-02 rms(broyden)= 0.10693E-02
rms(prec ) = 0.12952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
9.1657 5.9468 3.3047 3.3047 2.2884 1.6888 1.6888 1.0331 1.0331 1.2757
1.2757 0.9336 0.8696 0.8696 0.6861 0.6861 0.6092 0.6092 0.6119 0.6119
0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12279.96450693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.43042309
PAW double counting = 12866.84920215 -12308.73840375
entropy T*S EENTRO = 0.01584040
eigenvalues EBANDS = -770.55305577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35177796 eV
energy without entropy = -174.36761836 energy(sigma->0) = -174.35705809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1245023E-03 (-0.4116729E-05)
number of electron 135.9999947 magnetization -0.0030943
augmentation part -6.8889421 magnetization -0.0004894
Broyden mixing:
rms(total) = 0.72265E-03 rms(broyden)= 0.72261E-03
rms(prec ) = 0.87361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8949
9.1636 6.6906 3.4432 3.4432 2.5837 1.7225 1.7225 1.6745 1.0325 1.0325
1.2231 0.9930 0.9189 0.9189 0.7430 0.6737 0.6737 0.6111 0.6111 0.6139
0.6139 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12279.78253247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.43079560
PAW double counting = 12867.88911253 -12309.77860031
entropy T*S EENTRO = 0.01583418
eigenvalues EBANDS = -770.73448982
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35190246 eV
energy without entropy = -174.36773664 energy(sigma->0) = -174.35718052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2409828E-04 (-0.2639770E-05)
number of electron 135.9999947 magnetization -0.0020001
augmentation part -6.8891392 magnetization -0.0007579
Broyden mixing:
rms(total) = 0.43750E-03 rms(broyden)= 0.43670E-03
rms(prec ) = 0.53624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
9.1336 7.1842 3.8895 3.2183 2.7663 1.8166 1.7496 1.7496 1.0327 1.0327
1.1502 1.1502 0.9025 0.9025 0.7537 0.7537 0.6127 0.6127 0.6535 0.6535
0.6396 0.5962 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12279.70067913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.43022476
PAW double counting = 12869.01757771 -12310.90741751
entropy T*S EENTRO = 0.01583171
eigenvalues EBANDS = -770.81658361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35192656 eV
energy without entropy = -174.36775827 energy(sigma->0) = -174.35720379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1702763E-04 (-0.5782208E-06)
number of electron 135.9999947 magnetization -0.0014388
augmentation part -6.8891834 magnetization -0.0010777
Broyden mixing:
rms(total) = 0.39668E-03 rms(broyden)= 0.39661E-03
rms(prec ) = 0.45532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
9.1161 7.6139 4.1053 3.2844 2.7439 2.0285 1.5099 1.5099 1.4582 1.4582
1.0324 1.0324 0.9371 0.9371 0.8832 0.7690 0.7353 0.6146 0.6146 0.6437
0.6437 0.6353 0.5984 0.5984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12279.64345517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.43074839
PAW double counting = 12868.82637231 -12310.71614628
entropy T*S EENTRO = 0.01582751
eigenvalues EBANDS = -770.87336260
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35194359 eV
energy without entropy = -174.36777110 energy(sigma->0) = -174.35721942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1695731E-04 (-0.4034760E-06)
number of electron 135.9999947 magnetization -0.0009468
augmentation part -6.8891492 magnetization -0.0009333
Broyden mixing:
rms(total) = 0.13453E-03 rms(broyden)= 0.13431E-03
rms(prec ) = 0.16984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
9.0453 8.2010 4.4806 3.0798 3.0798 2.4851 1.7264 1.7264 1.5182 1.0325
1.0325 1.2823 1.0178 0.9518 0.9518 0.7981 0.7981 0.6127 0.6127 0.6698
0.6698 0.6297 0.6297 0.5893 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12279.59068981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.43161452
PAW double counting = 12868.14247617 -12310.03211645
entropy T*S EENTRO = 0.01582575
eigenvalues EBANDS = -770.92541071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35196054 eV
energy without entropy = -174.36778630 energy(sigma->0) = -174.35723579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2325116E-04 (-0.2354226E-06)
number of electron 135.9999947 magnetization -0.0006842
augmentation part -6.8891029 magnetization -0.0008391
Broyden mixing:
rms(total) = 0.16102E-03 rms(broyden)= 0.16092E-03
rms(prec ) = 0.17723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
8.8682 8.8682 4.8079 3.2396 3.2396 2.5519 1.5088 1.5088 1.5786 1.5786
1.0324 1.0324 1.3224 0.9804 0.9804 0.8404 0.8404 0.7547 0.6730 0.6730
0.6125 0.6125 0.6210 0.6210 0.5921 0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8796.38178134
-Hartree energ DENC = -12279.56987562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.43178680
PAW double counting = 12867.98919373 -12309.87881205
entropy T*S EENTRO = 0.01582789
eigenvalues EBANDS = -770.94609997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35198379 eV
energy without entropy = -174.36781169 energy(sigma->0) = -174.35725976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------