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 2024.08.31 04:33:26
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 0.922 0.527 0.105- 19 2.32 14 2.39 3 2.43
2 0.857 0.235 0.430- 4 2.35 13 2.38 20 2.43
3 0.135 0.451 0.195- 8 2.31 17 2.34 7 2.39 1 2.43
4 0.099 0.287 0.337- 18 2.31 7 2.34 2 2.35 8 2.52
5 0.824 0.332 0.027- 14 2.34 7 2.34 23 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.34 13 2.37 24 2.38 11 2.40 9 2.64
7 0.086 0.335 0.139- 21 2.33 5 2.34 4 2.34 3 2.39
8 0.198 0.407 0.388- 3 2.31 6 2.34 22 2.38 4 2.52
9 0.831 0.547 0.526- 27 2.35 11 2.35 6 2.64
10 0.776 0.244 0.881- 5 2.37 28 2.37 12 2.40 31 2.48
11 0.061 0.510 0.653- 9 2.35 16 2.35 25 2.39 6 2.40
12 0.021 0.207 0.762- 26 2.35 10 2.40 15 2.52
13 0.904 0.312 0.596- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.442 0.953- 16 2.32 5 2.34 32 2.36 1 2.39
15 0.146 0.325 0.736- 29 2.32 16 2.37 13 2.40 26 2.49 12 2.52
16 0.102 0.435 0.820- 14 2.32 30 2.33 11 2.35 15 2.37
17 0.415 0.474 0.119- 19 2.28 30 2.32 3 2.34
18 0.372 0.279 0.425- 4 2.31 29 2.32 20 2.36
19 0.687 0.476 0.204- 17 2.28 1 2.32 24 2.33
20 0.644 0.314 0.347- 18 2.36 23 2.36 24 2.40 2 2.43
21 0.331 0.322 0.015- 7 2.33 26 2.35 30 2.36 23 2.39
22 0.435 0.436 0.519- 24 2.35 8 2.38 29 2.40 25 2.42 27 2.58
23 0.572 0.350 0.146- 5 2.35 20 2.36 21 2.39
24 0.694 0.431 0.403- 19 2.33 22 2.35 6 2.38 20 2.40
25 0.309 0.548 0.540- 35 1.76 11 2.39 22 2.42 27 2.60
26 0.278 0.235 0.869- 12 2.35 21 2.35 28 2.40 15 2.49
27 0.597 0.522 0.658- 35 1.68 9 2.35 32 2.37 22 2.58 25 2.60
28 0.539 0.209 0.757- 10 2.37 26 2.40 31 2.53
29 0.400 0.328 0.619- 18 2.32 15 2.32 31 2.36 22 2.40
30 0.369 0.430 0.923- 32 2.31 17 2.32 16 2.33 21 2.36
31 0.667 0.327 0.727- 13 2.32 29 2.36 32 2.41 10 2.48 28 2.53
32 0.627 0.439 0.815- 30 2.31 14 2.36 27 2.37 31 2.41
33 0.649 0.688 0.631-
34 0.635 0.696 0.559-
35 0.452 0.586 0.649- 27 1.68 25 1.76
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)
0.921717890 0.527167340 0.104996850
0.857295250 0.235185110 0.430100990
0.135364950 0.450913370 0.195250630
0.098857730 0.287417160 0.336978350
0.824335260 0.331784740 0.027188060
0.956926990 0.421973420 0.517525940
0.085988870 0.335175030 0.138985400
0.197855970 0.406554040 0.387900340
0.831287950 0.547103080 0.526425680
0.775640280 0.244377370 0.881275630
0.060992830 0.509703750 0.653400290
0.021484470 0.207220270 0.761760450
0.904294650 0.311724530 0.596460950
0.865096570 0.442202330 0.952541150
0.145646900 0.324883750 0.736153670
0.102008530 0.434838330 0.820276730
0.415063570 0.473594780 0.119451490
0.372199130 0.279027160 0.424879250
0.687164930 0.476190330 0.204009060
0.644256100 0.314414300 0.346788720
0.331220860 0.321569160 0.014775960
0.435182110 0.436180310 0.518857060
0.571834770 0.350254780 0.145512360
0.693536930 0.431027240 0.402765730
0.309447570 0.548241950 0.540392280
0.277560750 0.235247070 0.869246590
0.596575110 0.521828340 0.658135350
0.538529480 0.209258180 0.756505530
0.399500150 0.328070020 0.618942130
0.368907380 0.429635110 0.923491310
0.666839040 0.326930810 0.726966200
0.626924580 0.438661600 0.814833420
0.648872430 0.688477450 0.631383070
0.635049030 0.696035900 0.559106420
0.452001230 0.585804020 0.648629150
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)
0.92171789 0.52716734 0.10499685
0.85729525 0.23518511 0.43010099
0.13536495 0.45091337 0.19525063
0.09885773 0.28741716 0.33697835
0.82433526 0.33178474 0.02718806
0.95692699 0.42197342 0.51752594
0.08598887 0.33517503 0.13898540
0.19785597 0.40655404 0.38790034
0.83128795 0.54710308 0.52642568
0.77564028 0.24437737 0.88127563
0.06099283 0.50970375 0.65340029
0.02148447 0.20722027 0.76176045
0.90429465 0.31172453 0.59646095
0.86509657 0.44220233 0.95254115
0.14564690 0.32488375 0.73615367
0.10200853 0.43483833 0.82027673
0.41506357 0.47359478 0.11945149
0.37219913 0.27902716 0.42487925
0.68716493 0.47619033 0.20400906
0.64425610 0.31441430 0.34678872
0.33122086 0.32156916 0.01477596
0.43518211 0.43618031 0.51885706
0.57183477 0.35025478 0.14551236
0.69353693 0.43102724 0.40276573
0.30944757 0.54824195 0.54039228
0.27756075 0.23524707 0.86924659
0.59657511 0.52182834 0.65813535
0.53852948 0.20925818 0.75650553
0.39950015 0.32807002 0.61894213
0.36890738 0.42963511 0.92349131
0.66683904 0.32693081 0.72696620
0.62692458 0.43866160 0.81483342
0.64887243 0.68847745 0.63138307
0.63504903 0.69603590 0.55910642
0.45200123 0.58580402 0.64862915
position of ions in cartesian coordinates (Angst):
7.06321636 10.36574412 1.13787816
6.56953923 4.62446834 4.66111625
1.03731515 8.86635469 2.11598184
0.75755667 5.65151236 3.65192199
6.31696353 6.52391652 0.29464408
7.33302722 8.29730555 5.60856317
0.65894131 6.59058013 1.50622092
1.51619008 7.99411274 4.20377684
6.37024269 10.75774257 5.70501196
5.94380903 4.80521666 9.55061313
0.46739416 10.02235581 7.08106883
0.16463764 4.07459289 8.25539605
6.92970033 6.12947061 6.46400239
6.62932153 8.69506864 10.32293610
1.11610676 6.38822166 7.97788872
0.78170157 8.55026957 8.88955219
3.18067364 9.31234152 1.29452685
2.85219915 5.48653895 4.60452690
5.26581358 9.36337808 2.21089923
4.93699892 6.18235982 3.75823952
2.53817857 6.32304655 0.16013092
3.33484403 8.57665705 5.62298886
4.38202703 6.88709476 1.57695528
5.31464285 8.47533172 4.36487694
2.37132767 10.78013629 5.85637164
2.12697578 4.62568666 9.42025130
4.57161473 10.26076283 7.13238390
4.12680526 4.11466452 8.19844712
3.06140960 6.45087361 6.70763679
2.82697414 8.44795813 10.00811543
5.11005425 6.42847321 7.87832172
4.80418575 8.62544691 8.83056163
4.97237432 13.53760095 6.84246249
4.86644422 13.68622351 6.05918164
3.46373063 11.51872303 7.02936274
--------------------------------------------------------------------------------------------------------
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 655270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. 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 1353
Maximum index for augmentation-charges 4134 (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) : 0.6089798E+03 (-0.3898763E+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 = 9005.82510897
-Hartree energ DENC = -12288.34997275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16647950
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00304264
eigenvalues EBANDS = -185.78386615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.97981614 eV
energy without entropy = 608.98285879 energy(sigma->0) = 608.98083036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6959771E+03 (-0.6606792E+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 = 9005.82510897
-Hartree energ DENC = -12288.34997275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16647950
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00135971
eigenvalues EBANDS = -881.76537808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.99729344 eV
energy without entropy = -86.99865315 energy(sigma->0) = -86.99774668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7570634E+02 (-0.7391289E+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 = 9005.82510897
-Hartree energ DENC = -12288.34997275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16647950
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01295522
eigenvalues EBANDS = -957.45739887
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.70362915 eV
energy without entropy = -162.69067394 energy(sigma->0) = -162.69931075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3073434E+01 (-0.3047900E+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 = 9005.82510897
-Hartree energ DENC = -12288.34997275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16647950
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01369596
eigenvalues EBANDS = -960.53009261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.77706363 eV
energy without entropy = -165.76336767 energy(sigma->0) = -165.77249831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1484297E+00 (-0.1483331E+00)
number of electron 136.0000020 magnetization 30.3471641
augmentation part -6.9977540 magnetization 26.7682208
Broyden mixing:
rms(total) = 0.25224E+01 rms(broyden)= 0.25223E+01
rms(prec ) = 0.26566E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12288.34997275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16647950
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01372635
eigenvalues EBANDS = -960.67849190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.92549332 eV
energy without entropy = -165.91176697 energy(sigma->0) = -165.92091787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1520048E+04 (-0.1455470E+04)
number of electron 136.0000042 magnetization 29.8642700
augmentation part -7.1182075 magnetization 27.7213156
Broyden mixing:
rms(total) = 0.58744E+01 rms(broyden)= 0.57479E+01
rms(prec ) = 0.60165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0718
0.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12392.90110276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.45581629
PAW double counting = 6206.65592596 -5647.14742454
entropy T*S EENTRO = -0.01553458
eigenvalues EBANDS = -2392.02195782
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1685.97301336 eV
energy without entropy = -1685.95747878 energy(sigma->0) = -1685.96783517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1554885E+04 (-0.3235440E+03)
number of electron 136.0000016 magnetization 25.4079107
augmentation part -7.1028226 magnetization 22.2990470
Broyden mixing:
rms(total) = 0.19273E+01 rms(broyden)= 0.16589E+01
rms(prec ) = 0.17039E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4832
0.8516 0.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12389.41836609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.07793936
PAW double counting = 6521.09621336 -5961.03224177
entropy T*S EENTRO = -0.01288326
eigenvalues EBANDS = -846.55551563
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.08783610 eV
energy without entropy = -131.07495284 energy(sigma->0) = -131.08354168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.8371001E+01 (-0.3663490E+01)
number of electron 136.0000018 magnetization 20.3572740
augmentation part -7.0463771 magnetization 17.2337724
Broyden mixing:
rms(total) = 0.11177E+01 rms(broyden)= 0.11006E+01
rms(prec ) = 0.11278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
1.5498 0.1150 0.5868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12432.97205297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.18152279
PAW double counting = 9673.16196227 -9114.12619028
entropy T*S EENTRO = -0.00774892
eigenvalues EBANDS = -811.24618149
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.45883751 eV
energy without entropy = -139.45108859 energy(sigma->0) = -139.45625454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7702570E+00 (-0.3685997E+01)
number of electron 136.0000020 magnetization 17.1519429
augmentation part -6.9787816 magnetization 14.1315232
Broyden mixing:
rms(total) = 0.77597E+00 rms(broyden)= 0.77487E+00
rms(prec ) = 0.79804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
2.0412 0.1147 0.6825 0.6502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12478.85446311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.52033728
PAW double counting = 12458.04039728 -11899.92416918
entropy T*S EENTRO = -0.00387159
eigenvalues EBANDS = -764.87954732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.22909454 eV
energy without entropy = -140.22522295 energy(sigma->0) = -140.22780401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6075334E+01 (-0.1405025E+01)
number of electron 136.0000017 magnetization 14.2220384
augmentation part -6.9683692 magnetization 11.5494361
Broyden mixing:
rms(total) = 0.63444E+00 rms(broyden)= 0.63429E+00
rms(prec ) = 0.63885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
2.3388 0.1147 0.9495 0.5976 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12501.54237348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.02026521
PAW double counting = 13468.55806633 -12910.79020399
entropy T*S EENTRO = -0.00589150
eigenvalues EBANDS = -747.41665745
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.30442864 eV
energy without entropy = -146.29853714 energy(sigma->0) = -146.30246481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1804668E+04 (-0.1707591E+04)
number of electron 136.0000043 magnetization 14.1270566
augmentation part -6.9565844 magnetization 10.2104237
Broyden mixing:
rms(total) = 0.61241E+01 rms(broyden)= 0.59742E+01
rms(prec ) = 0.62459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
2.3422 0.9512 0.1147 0.5960 0.5014 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12514.81661317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.97804909
PAW double counting = 13818.83389628 -13261.06241187
entropy T*S EENTRO = -0.01588160
eigenvalues EBANDS = -2536.84601707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.97217986 eV
energy without entropy = -1950.95629826 energy(sigma->0) = -1950.96688600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1809309E+04 (-0.4042086E+03)
number of electron 136.0000016 magnetization 11.6252938
augmentation part -6.9600211 magnetization 9.9817054
Broyden mixing:
rms(total) = 0.12385E+01 rms(broyden)= 0.60797E+00
rms(prec ) = 0.61456E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
2.5844 0.9998 0.1147 0.6597 0.5309 0.5309 0.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12515.98351206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.52047370
PAW double counting = 13755.29393610 -13197.33254021
entropy T*S EENTRO = -0.01137026
eigenvalues EBANDS = -732.02227911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.66334256 eV
energy without entropy = -141.65197231 energy(sigma->0) = -141.65955248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1047728E+02 (-0.1227195E+01)
number of electron 136.0000017 magnetization 8.7830228
augmentation part -6.9710735 magnetization 7.2901003
Broyden mixing:
rms(total) = 0.53927E+00 rms(broyden)= 0.49498E+00
rms(prec ) = 0.49994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
2.8005 1.3150 0.1147 0.7434 0.7434 0.4677 0.4677 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12520.31496090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.81196042
PAW double counting = 14119.11715385 -13561.11350873
entropy T*S EENTRO = -0.01666760
eigenvalues EBANDS = -731.91357557
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.14062271 eV
energy without entropy = -152.12395511 energy(sigma->0) = -152.13506684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2014678E+02 (-0.7552013E+01)
number of electron 136.0000009 magnetization 8.4135716
augmentation part -6.9122977 magnetization 7.5830163
Broyden mixing:
rms(total) = 0.12798E+01 rms(broyden)= 0.12744E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7517
2.7907 1.3247 0.7612 0.7612 0.1147 0.4837 0.4417 0.0732 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12520.49687052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.23454396
PAW double counting = 13807.88567210 -13249.75313490
entropy T*S EENTRO = 0.00167190
eigenvalues EBANDS = -747.60309629
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.28740501 eV
energy without entropy = -172.28907691 energy(sigma->0) = -172.28796231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1325849E+02 (-0.1204741E+02)
number of electron 136.0000018 magnetization 4.1246489
augmentation part -6.9295558 magnetization 3.3488718
Broyden mixing:
rms(total) = 0.37681E+00 rms(broyden)= 0.37271E+00
rms(prec ) = 0.37855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
3.3125 2.3719 0.9236 0.6667 0.6667 0.5337 0.5337 0.1147 0.1105 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12520.64358351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.62904782
PAW double counting = 13723.52157943 -13165.22592339
entropy T*S EENTRO = 0.00180908
eigenvalues EBANDS = -733.96664110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.02891065 eV
energy without entropy = -159.03071973 energy(sigma->0) = -159.02951367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8231209E+01 (-0.7717672E+00)
number of electron 136.0000018 magnetization 2.2038310
augmentation part -6.9089296 magnetization 2.1002285
Broyden mixing:
rms(total) = 0.25922E+00 rms(broyden)= 0.25907E+00
rms(prec ) = 0.26917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
4.6725 2.3618 1.0084 0.7247 0.7247 0.5756 0.5756 0.4567 0.1147 0.1146
0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12521.61071044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.12523386
PAW double counting = 13245.98513359 -12687.51946223
entropy T*S EENTRO = 0.01180675
eigenvalues EBANDS = -736.91454980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.26011933 eV
energy without entropy = -167.27192609 energy(sigma->0) = -167.26405492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2948330E+01 (-0.2593375E+00)
number of electron 136.0000018 magnetization 1.3872858
augmentation part -6.9046818 magnetization 1.4056545
Broyden mixing:
rms(total) = 0.21738E+00 rms(broyden)= 0.21737E+00
rms(prec ) = 0.22725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
5.6164 2.3098 1.2403 1.2403 0.6733 0.6733 0.5783 0.5223 0.5223 0.1147
0.1143 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12521.57151675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.86727442
PAW double counting = 13163.98875919 -12605.55962798
entropy T*S EENTRO = 0.02930297
eigenvalues EBANDS = -738.14098851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.20844884 eV
energy without entropy = -170.23775181 energy(sigma->0) = -170.21821650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3268891E+00 (-0.3391103E+00)
number of electron 136.0000018 magnetization 0.9472895
augmentation part -6.9186197 magnetization 0.9523008
Broyden mixing:
rms(total) = 0.19863E+00 rms(broyden)= 0.19854E+00
rms(prec ) = 0.21002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
6.2486 2.5265 1.4012 1.4012 0.6838 0.6838 0.7069 0.6442 0.4761 0.4761
0.1147 0.1143 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12515.64344913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.05997406
PAW double counting = 13042.19988306 -12483.65377265
entropy T*S EENTRO = 0.03632101
eigenvalues EBANDS = -743.32724280
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.53533790 eV
energy without entropy = -170.57165891 energy(sigma->0) = -170.54744490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1975912E+01 (-0.2230971E+00)
number of electron 136.0000017 magnetization 0.6824604
augmentation part -6.9230258 magnetization 0.6635527
Broyden mixing:
rms(total) = 0.17621E+00 rms(broyden)= 0.17614E+00
rms(prec ) = 0.18153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
6.4750 2.7350 1.4485 1.4485 0.8056 0.8056 0.6338 0.6338 0.5791 0.4559
0.4559 0.1147 0.1143 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12508.59039520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.82464151
PAW double counting = 12836.22005840 -12277.72547404
entropy T*S EENTRO = 0.03193191
eigenvalues EBANDS = -751.53562606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.51124984 eV
energy without entropy = -172.54318175 energy(sigma->0) = -172.52189381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5023816E+01 (-0.7966189E+02)
number of electron 136.0000018 magnetization 0.6962230
augmentation part -6.9439608 magnetization 0.7269888
Broyden mixing:
rms(total) = 0.44164E+00 rms(broyden)= 0.44153E+00
rms(prec ) = 0.48472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
6.4355 2.7717 1.4327 1.4327 0.8162 0.8162 0.6294 0.6294 0.5555 0.4654
0.4654 0.1147 0.1143 0.0144 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12502.15471650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.29007478
PAW double counting = 12737.38793120 -12178.59686897
entropy T*S EENTRO = 0.01647508
eigenvalues EBANDS = -752.76307666
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.48743396 eV
energy without entropy = -167.50390904 energy(sigma->0) = -167.49292565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5422646E+01 (-0.4451245E+01)
number of electron 136.0000017 magnetization 0.5368820
augmentation part -6.9154865 magnetization 0.5170051
Broyden mixing:
rms(total) = 0.17941E+00 rms(broyden)= 0.17911E+00
rms(prec ) = 0.18376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
6.6524 2.7847 1.3746 1.3746 0.9364 0.9364 0.6457 0.6457 0.5358 0.5358
0.4846 0.4846 0.1147 0.1143 0.0144 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12502.14341384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.29610783
PAW double counting = 12736.44466160 -12178.12168461
entropy T*S EENTRO = 0.03058004
eigenvalues EBANDS = -757.73701229
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.91008027 eV
energy without entropy = -172.94066031 energy(sigma->0) = -172.92027362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3938138E+00 (-0.1617641E+00)
number of electron 136.0000017 magnetization 0.3474408
augmentation part -6.9164629 magnetization 0.3328080
Broyden mixing:
rms(total) = 0.13526E+00 rms(broyden)= 0.13522E+00
rms(prec ) = 0.13935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
6.8807 2.8510 1.7365 1.3129 1.3129 0.6494 0.6494 0.7014 0.7014 0.5335
0.4985 0.4985 0.3886 0.1147 0.1143 0.0144 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12499.53750029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45220824
PAW double counting = 12729.37488785 -12171.06836788
entropy T*S EENTRO = 0.03043854
eigenvalues EBANDS = -760.56404075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.30389410 eV
energy without entropy = -173.33433265 energy(sigma->0) = -173.31404028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1872211E+00 (-0.4162463E-02)
number of electron 136.0000017 magnetization 0.1873586
augmentation part -6.9176319 magnetization 0.1762974
Broyden mixing:
rms(total) = 0.12759E+00 rms(broyden)= 0.12759E+00
rms(prec ) = 0.13156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
7.0904 2.5815 2.5815 1.2321 1.2321 0.8968 0.8968 0.6536 0.6536 0.6323
0.6323 0.4730 0.4730 0.4596 0.1147 0.1143 0.0144 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12496.81612473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61124777
PAW double counting = 12764.60369087 -12206.35348904
entropy T*S EENTRO = 0.03002354
eigenvalues EBANDS = -763.25686469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.49111515 eV
energy without entropy = -173.52113869 energy(sigma->0) = -173.50112300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7101153E-01 (-0.1324573E-02)
number of electron 136.0000017 magnetization 0.0856201
augmentation part -6.9191173 magnetization 0.0785244
Broyden mixing:
rms(total) = 0.12190E+00 rms(broyden)= 0.12190E+00
rms(prec ) = 0.12577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
7.1827 2.8530 2.8530 1.3186 1.2075 1.2075 0.9177 0.6536 0.6536 0.7520
0.7520 0.5806 0.4771 0.4771 0.4528 0.1147 0.1143 0.0144 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12493.97101323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76523747
PAW double counting = 12796.75441517 -12238.50580572
entropy T*S EENTRO = 0.02976708
eigenvalues EBANDS = -766.01714918
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56212668 eV
energy without entropy = -173.59189376 energy(sigma->0) = -173.57204904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2222964E+00 (-0.2455140E-02)
number of electron 136.0000017 magnetization 0.0417221
augmentation part -6.9215250 magnetization 0.0393121
Broyden mixing:
rms(total) = 0.12607E+00 rms(broyden)= 0.12607E+00
rms(prec ) = 0.13028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
7.1923 2.9585 2.9585 1.7800 1.2272 1.2272 1.0675 0.7586 0.7586 0.6549
0.6549 0.6624 0.5757 0.4754 0.4754 0.4600 0.1147 0.1143 0.0144 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12491.23172164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92262791
PAW double counting = 12785.72823858 -12227.49819871
entropy T*S EENTRO = 0.02978334
eigenvalues EBANDS = -768.80279343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.78442310 eV
energy without entropy = -173.81420643 energy(sigma->0) = -173.79435088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2225779E+00 (-0.8186380E-02)
number of electron 136.0000017 magnetization 0.0131243
augmentation part -6.9228464 magnetization 0.0106591
Broyden mixing:
rms(total) = 0.10347E+00 rms(broyden)= 0.10347E+00
rms(prec ) = 0.10745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
7.1693 3.0814 3.0814 2.3162 1.3019 1.3019 0.8956 0.8956 0.6462 0.6462
0.7407 0.6695 0.6695 0.5737 0.4711 0.4711 0.4573 0.1147 0.1143 0.0144
0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12490.81797334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97287004
PAW double counting = 12784.32275647 -12226.13815692
entropy T*S EENTRO = 0.02976802
eigenvalues EBANDS = -768.89826603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56184517 eV
energy without entropy = -173.59161318 energy(sigma->0) = -173.57176784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4552496E+00 (-0.1528921E-01)
number of electron 136.0000017 magnetization -0.0010646
augmentation part -6.9221359 magnetization -0.0040309
Broyden mixing:
rms(total) = 0.13176E+00 rms(broyden)= 0.13175E+00
rms(prec ) = 0.13710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
7.1809 4.0551 2.5835 2.5835 1.3744 1.3744 1.0252 1.0252 0.7728 0.7728
0.6488 0.6488 0.5825 0.5825 0.4678 0.4678 0.4856 0.4856 0.1147 0.1143
0.0144 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12490.03502205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02080284
PAW double counting = 12783.26252944 -12225.09629590
entropy T*S EENTRO = 0.02970215
eigenvalues EBANDS = -770.07010221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01709475 eV
energy without entropy = -174.04679690 energy(sigma->0) = -174.02699546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1261623E+01 (-0.1140007E+00)
number of electron 136.0000016 magnetization -0.0016915
augmentation part -6.9195726 magnetization -0.0018088
Broyden mixing:
rms(total) = 0.23853E+00 rms(broyden)= 0.23847E+00
rms(prec ) = 0.24801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
7.1808 4.0586 2.5840 2.5840 1.3732 1.3732 1.0267 1.0267 0.7720 0.7720
0.6488 0.6488 0.5833 0.5833 0.4682 0.4682 0.4821 0.4821 0.1147 0.1143
0.0144 0.0069 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12489.43576539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05207683
PAW double counting = 12778.73223752 -12220.59255354
entropy T*S EENTRO = 0.02972952
eigenvalues EBANDS = -771.87318607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.27871814 eV
energy without entropy = -175.30844765 energy(sigma->0) = -175.28862798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7009895E-01 (-0.4024960E-02)
number of electron 136.0000017 magnetization -0.0021843
augmentation part -6.9188113 magnetization -0.0018301
Broyden mixing:
rms(total) = 0.23086E+00 rms(broyden)= 0.23085E+00
rms(prec ) = 0.24008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
7.1865 4.0608 2.6599 2.5082 1.3785 1.3785 1.0135 1.0135 0.7680 0.7680
0.6483 0.6483 0.5905 0.5905 0.5366 0.4676 0.4676 0.4715 0.1147 0.1143
0.0144 0.0980 0.0980 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12489.44415526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05510427
PAW double counting = 12779.26937051 -12221.12368009
entropy T*S EENTRO = 0.02972911
eigenvalues EBANDS = -771.79767586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.20861919 eV
energy without entropy = -175.23834829 energy(sigma->0) = -175.21852889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.7304819E+01 (-0.7640058E+02)
number of electron 136.0000018 magnetization -0.0024634
augmentation part -6.9578843 magnetization 0.2375260
Broyden mixing:
rms(total) = 0.50894E+00 rms(broyden)= 0.50864E+00
rms(prec ) = 0.57114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
7.1810 4.0647 2.6550 2.5042 1.3831 1.3831 1.0160 1.0160 0.7663 0.7663
0.6487 0.6487 0.5935 0.5935 0.5337 0.4681 0.4681 0.4720 0.1147 0.1143
0.0956 0.0956 0.0144 0.0366 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12489.43288071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05555866
PAW double counting = 12780.23581326 -12222.06201445
entropy T*S EENTRO = -0.01057126
eigenvalues EBANDS = -764.49148472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.90379988 eV
energy without entropy = -167.89322862 energy(sigma->0) = -167.90027612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4197516E+00 (-0.2301432E+00)
number of electron 136.0000019 magnetization -0.0157973
augmentation part -6.9373361 magnetization -0.0083583
Broyden mixing:
rms(total) = 0.43064E+00 rms(broyden)= 0.43059E+00
rms(prec ) = 0.45894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
7.1997 4.0021 2.6786 2.5632 1.3736 1.3736 1.0028 1.0028 0.7470 0.7470
0.6469 0.6469 0.6126 0.6126 0.5239 0.4671 0.4671 0.4762 0.1147 0.1143
0.0992 0.0992 0.0144 0.0366 0.0023 0.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12489.43380567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04280911
PAW double counting = 12780.25810700 -12222.08601845
entropy T*S EENTRO = 0.03540032
eigenvalues EBANDS = -764.96732221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.32355146 eV
energy without entropy = -168.35895178 energy(sigma->0) = -168.33535157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.7442766E+02 (-0.6532875E+02)
number of electron 136.0000039 magnetization -0.0291534
augmentation part -6.8706443 magnetization -0.4932640
Broyden mixing:
rms(total) = 0.59792E+01 rms(broyden)= 0.58535E+01
rms(prec ) = 0.61340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
7.2017 3.9928 2.6924 2.5576 1.3729 1.3729 1.0012 1.0012 0.7476 0.7476
0.6469 0.6469 0.6124 0.6124 0.5216 0.4670 0.4670 0.4771 0.1147 0.1143
0.0981 0.0981 0.0144 0.0366 0.0175 0.0028 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12489.45270785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03878958
PAW double counting = 12783.75921826 -12225.60599984
entropy T*S EENTRO = 0.00322461
eigenvalues EBANDS = -839.32905064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.75120837 eV
energy without entropy = -242.75443299 energy(sigma->0) = -242.75228325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7951900E+02 (-0.4195120E+03)
number of electron 136.0000018 magnetization -0.3399057
augmentation part -6.9027854 magnetization 0.6817478
Broyden mixing:
rms(total) = 0.10020E+01 rms(broyden)= 0.19928E+00
rms(prec ) = 0.21372E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9871
7.2071 3.9641 2.7797 2.4894 1.3728 1.3728 0.9967 0.9967 0.7482 0.7482
0.6469 0.6469 0.6135 0.6135 0.5237 0.4671 0.4671 0.4770 0.1147 0.1143
0.0990 0.0990 0.0144 0.0366 0.0101 0.0101 0.0079 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12489.65324416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.41122318
PAW double counting = 12780.96242323 -12222.81161953
entropy T*S EENTRO = -0.02948111
eigenvalues EBANDS = -763.20195688
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.23220497 eV
energy without entropy = -163.20272386 energy(sigma->0) = -163.22237793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9742400E+01 (-0.2264575E+01)
number of electron 136.0000017 magnetization -0.2036847
augmentation part -6.9209015 magnetization -0.1972066
Broyden mixing:
rms(total) = 0.21364E+00 rms(broyden)= 0.82387E-01
rms(prec ) = 0.86149E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
7.2268 3.8554 3.0208 2.3626 1.3657 1.3657 1.0130 1.0130 0.7486 0.7486
0.6473 0.6473 0.6040 0.6040 0.5248 0.4669 0.4669 0.4748 0.1810 0.1810
0.1147 0.1143 0.0566 0.0566 0.0144 0.0691 0.0366 0.0053 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12488.41844683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68475652
PAW double counting = 12862.24142902 -12304.06497340
entropy T*S EENTRO = 0.02825308
eigenvalues EBANDS = -770.98900672
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.97460471 eV
energy without entropy = -173.00285779 energy(sigma->0) = -172.98402240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1144763E+01 (-0.3494550E+00)
number of electron 136.0000017 magnetization -0.1794215
augmentation part -6.9214482 magnetization -0.1764824
Broyden mixing:
rms(total) = 0.13218E+00 rms(broyden)= 0.12542E+00
rms(prec ) = 0.13244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
7.2921 3.5248 3.5248 2.2108 1.3469 1.3469 1.0432 1.0432 0.7394 0.7394
0.6509 0.6509 0.4555 0.4555 0.6218 0.6218 0.4687 0.4687 0.5071 0.4797
0.2337 0.1147 0.1143 0.0617 0.0617 0.0144 0.0841 0.0014 0.0053 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12488.63722441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01660040
PAW double counting = 12922.66593666 -12364.44306199
entropy T*S EENTRO = 0.02842177
eigenvalues EBANDS = -771.62973551
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.11936722 eV
energy without entropy = -174.14778899 energy(sigma->0) = -174.12884114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1894408E+05 (-0.1770786E+05)
number of electron 136.0000043 magnetization -0.2036649
augmentation part -6.6776755 magnetization 16.2868147
Broyden mixing:
rms(total) = 0.81213E+01 rms(broyden)= 0.79952E+01
rms(prec ) = 0.82673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
7.3040 3.5194 3.5194 2.1950 1.3346 1.3346 1.0446 1.0446 0.7375 0.7375
0.6506 0.6506 0.6287 0.6287 0.4688 0.4688 0.4978 0.4881 0.4399 0.4399
0.2424 0.1147 0.1143 0.0617 0.0617 0.0837 0.0144 0.0366 0.0053 0.0023
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12488.20711392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07763600
PAW double counting = 12890.69334995 -12333.52898567
entropy T*S EENTRO = 0.02285556
eigenvalues EBANDS = -19715.01037724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19118.19501065 eV
energy without entropy = -19118.21786621 energy(sigma->0) = -19118.20262917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1897998E+05 (-0.5736387E+03)
number of electron 136.0000018 magnetization -0.2250554
augmentation part -6.7535930 magnetization 9.0337706
Broyden mixing:
rms(total) = 0.18466E+01 rms(broyden)= 0.14487E+01
rms(prec ) = 0.14684E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
7.3048 3.5177 3.5177 2.2072 1.3374 1.3374 1.0391 1.0391 0.7396 0.7396
0.6507 0.6507 0.6287 0.6287 0.4688 0.4688 0.4922 0.4922 0.4393 0.4393
0.2443 0.1147 0.1143 0.0617 0.0617 0.0837 0.0144 0.0366 0.0053 0.0010
0.0014 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12488.44503895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.31999321
PAW double counting = 12894.04650384 -12335.94101156
entropy T*S EENTRO = -0.01202878
eigenvalues EBANDS = -740.45381348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.21248549 eV
energy without entropy = -138.20045670 energy(sigma->0) = -138.20847589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3061023E+02 (-0.1650858E+02)
number of electron 136.0000017 magnetization -0.0645083
augmentation part -6.8801349 magnetization 0.9477189
Broyden mixing:
rms(total) = 0.36148E+00 rms(broyden)= 0.28044E+00
rms(prec ) = 0.28550E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
7.3045 3.5183 3.5183 2.2051 1.3358 1.3358 1.0413 1.0413 0.7397 0.7397
0.6507 0.6507 0.6276 0.6276 0.4689 0.4689 0.4962 0.4888 0.4412 0.4412
0.2448 0.1147 0.1143 0.0617 0.0617 0.0836 0.0144 0.0366 0.0089 0.0089
0.0053 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12488.42984533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57885115
PAW double counting = 12942.74944633 -12384.53835723
entropy T*S EENTRO = -0.03252179
eigenvalues EBANDS = -766.90548185
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.82271436 eV
energy without entropy = -168.79019256 energy(sigma->0) = -168.81187376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6160691E+01 (-0.4038005E+01)
number of electron 136.0000017 magnetization -0.0592935
augmentation part -6.9195602 magnetization -0.0229255
Broyden mixing:
rms(total) = 0.16366E+00 rms(broyden)= 0.15597E+00
rms(prec ) = 0.16737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
7.3032 3.5190 3.5190 2.2009 1.3344 1.3344 1.0439 1.0439 0.7387 0.7387
0.6506 0.6506 0.6277 0.6277 0.4688 0.4688 0.4920 0.4920 0.4389 0.4389
0.2398 0.1147 0.1143 0.0895 0.0895 0.0617 0.0617 0.0839 0.0144 0.0366
0.0195 0.0053 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12488.19595090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01875910
PAW double counting = 13090.47397808 -12531.99755703
entropy T*S EENTRO = 0.02744734
eigenvalues EBANDS = -773.18546055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.98340551 eV
energy without entropy = -175.01085284 energy(sigma->0) = -174.99255462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1222104E+01 (-0.2406288E+00)
number of electron 136.0000017 magnetization -0.1312893
augmentation part -6.9225829 magnetization -0.1200039
Broyden mixing:
rms(total) = 0.13273E+00 rms(broyden)= 0.13231E+00
rms(prec ) = 0.13851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
7.3064 3.5241 3.5241 2.1932 1.3355 1.3355 1.0393 1.0393 0.7413 0.7413
0.6509 0.6509 0.4575 0.4575 0.6264 0.6264 0.4690 0.4690 0.5027 0.4828
0.3416 0.3416 0.2573 0.0616 0.0616 0.1147 0.1143 0.1249 0.0848 0.0144
0.0366 0.0207 0.0053 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12488.17777233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07251659
PAW double counting = 13078.80794751 -12520.57506982
entropy T*S EENTRO = 0.02841023
eigenvalues EBANDS = -771.68519765
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.76130198 eV
energy without entropy = -173.78971221 energy(sigma->0) = -173.77077206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3945236E+00 (-0.1262719E-01)
number of electron 136.0000017 magnetization -0.1636599
augmentation part -6.9241134 magnetization -0.1530978
Broyden mixing:
rms(total) = 0.13394E+00 rms(broyden)= 0.13392E+00
rms(prec ) = 0.14004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
7.3282 3.5503 3.5503 2.1800 1.3494 1.3494 0.8961 0.8961 1.0143 1.0143
0.7482 0.7482 0.6504 0.6504 0.5214 0.5214 0.6276 0.6276 0.4909 0.4909
0.4651 0.4651 0.3474 0.3474 0.1147 0.1490 0.1143 0.0616 0.0616 0.0847
0.0144 0.0366 0.0207 0.0053 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9005.82510897
-Hartree energ DENC = -12487.67399160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10471381
PAW double counting = 13050.34302074 -12492.21705516
entropy T*S EENTRO = 0.02861450
eigenvalues EBANDS = -772.44459692
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15582557 eV
energy without entropy = -174.18444008 energy(sigma->0) = -174.16536374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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