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 2024.09.03 13:21:50
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.049 0.912 0.194- 6 0.35 2 2.36
2 0.968 0.991 0.040- 6 2.19 1 2.36
3 0.558 0.151 0.372- 31 2.31
4 0.616 0.320 0.627-
5 0.303 0.981 0.745-
6 0.078 0.918 0.172- 1 0.35 2 2.19
7 0.224 0.139 0.996-
8 0.106 0.780 0.438- 21 2.46
9 0.883 0.596 0.550- 15 1.38
10 0.721 0.872 0.968-
11 0.537 0.500 0.435-
12 0.529 0.779 0.723- 18 2.25
13 0.970 0.940 0.793- 17 2.47
14 0.684 0.481 0.995- 23 1.61 32 1.68
15 0.708 0.602 0.579- 9 1.38
16 0.375 0.005 0.111-
17 0.035 0.817 0.809- 30 2.40 13 2.47
18 0.621 0.870 0.615- 12 2.25 28 2.41
19 0.015 0.082 0.562-
20 0.253 0.359 0.313-
21 0.237 0.667 0.474- 8 2.46
22 0.858 0.712 0.159- 26 2.37
23 0.828 0.508 0.899- 14 1.61 27 2.08
24 0.192 0.715 0.064- 30 1.53
25 0.901 0.270 0.740-
26 0.706 0.618 0.243- 22 2.37
27 0.999 0.466 0.771- 23 2.08
28 0.334 0.878 0.526- 18 2.41
29 0.404 0.516 0.847- 32 2.05
30 0.205 0.739 0.930- 24 1.53 17 2.40
31 0.549 0.052 0.486- 3 2.31
32 0.502 0.526 0.022- 14 1.68 29 2.05
33 0.871 0.290 0.984-
34 0.275 0.216 0.748-
35 0.779 0.044 0.741-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.048961930 0.912244500 0.193696990
0.968219400 0.991244630 0.040395710
0.557553190 0.150765170 0.371687400
0.616243900 0.320138990 0.627091200
0.302685490 0.980541860 0.744993930
0.078307200 0.918133170 0.171977330
0.223902820 0.139095010 0.995534490
0.106469150 0.779882990 0.438432320
0.882805010 0.595934320 0.549840880
0.720693630 0.872345650 0.968078560
0.537345890 0.499589930 0.434984890
0.529038430 0.779151230 0.722753390
0.969634430 0.939562640 0.792939220
0.683793990 0.480692250 0.995372850
0.707925150 0.602304130 0.579167980
0.374634210 0.005261380 0.111180300
0.035163800 0.816963260 0.809248610
0.621313420 0.870043920 0.615397730
0.015153840 0.082498140 0.561598290
0.252563920 0.358781110 0.312547510
0.236562800 0.667266690 0.474131760
0.858185800 0.711800900 0.159268670
0.827697360 0.508017130 0.899128920
0.192052530 0.715286810 0.064477290
0.900782850 0.270092520 0.740089770
0.706312050 0.617791940 0.243224660
0.998720910 0.465972880 0.770563950
0.334465450 0.877566690 0.525972690
0.403520340 0.516009070 0.847030120
0.204677960 0.739031290 0.929986210
0.548594060 0.051626670 0.486111770
0.501572420 0.525763340 0.022041490
0.871084510 0.289939000 0.984051600
0.274806570 0.215712210 0.748183470
0.778824800 0.044323580 0.741361860
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= 88
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 1 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
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 = 0.28E-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 20
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)
0.04896193 0.91224450 0.19369699
0.96821940 0.99124463 0.04039571
0.55755319 0.15076517 0.37168740
0.61624390 0.32013899 0.62709120
0.30268549 0.98054186 0.74499393
0.07830720 0.91813317 0.17197733
0.22390282 0.13909501 0.99553449
0.10646915 0.77988299 0.43843232
0.88280501 0.59593432 0.54984088
0.72069363 0.87234565 0.96807856
0.53734589 0.49958993 0.43498489
0.52903843 0.77915123 0.72275339
0.96963443 0.93956264 0.79293922
0.68379399 0.48069225 0.99537285
0.70792515 0.60230413 0.57916798
0.37463421 0.00526138 0.11118030
0.03516380 0.81696326 0.80924861
0.62131342 0.87004392 0.61539773
0.01515384 0.08249814 0.56159829
0.25256392 0.35878111 0.31254751
0.23656280 0.66726669 0.47413176
0.85818580 0.71180090 0.15926867
0.82769736 0.50801713 0.89912892
0.19205253 0.71528681 0.06447729
0.90078285 0.27009252 0.74008977
0.70631205 0.61779194 0.24322466
0.99872091 0.46597288 0.77056395
0.33446545 0.87756669 0.52597269
0.40352034 0.51600907 0.84703012
0.20467796 0.73903129 0.92998621
0.54859406 0.05162667 0.48611177
0.50157242 0.52576334 0.02204149
0.87108451 0.28993900 0.98405160
0.27480657 0.21571221 0.74818347
0.77882480 0.04432358 0.74136186
position of ions in cartesian coordinates (Angst):
0.37520017 17.93755483 2.09914464
7.41956208 19.49094228 0.43777881
4.27258585 2.96451061 4.02807299
4.72233863 6.29492497 6.79595038
2.31950918 19.28049265 8.07369292
0.60007590 18.05334434 1.86376304
1.71578970 2.73503909 10.78886611
0.81588374 15.33491722 4.75140504
6.76502307 11.71791613 5.95876858
5.52274736 17.15301975 10.49131906
4.11773529 9.82348675 4.71404435
4.05407439 15.32052855 7.83266640
7.43040560 18.47471415 8.59328849
5.23998172 9.45189978 10.78711437
5.42490122 11.84316634 6.27659398
2.87085941 0.10345504 1.20488982
0.26946372 16.06403028 8.77003759
4.76118687 17.10776060 6.66922520
0.11612539 1.62216918 6.08618668
1.93542258 7.05474884 3.38715863
1.81280439 13.12053165 5.13828916
6.57636360 13.99621228 1.72603599
6.34272764 9.98919163 9.74409388
1.47171774 14.06475607 0.69875716
6.90278906 5.31085623 8.02054526
5.41253987 12.14770470 2.63588888
7.65329821 9.16247134 8.35080187
2.56304219 17.25568158 5.70010279
3.09221672 10.14633794 9.17948564
1.56846768 14.53164616 10.07850235
4.20393114 1.01514037 5.26811964
3.84359961 10.33813713 0.23886936
6.67520771 5.70109955 10.66442304
2.10587023 4.24157076 8.10825879
5.96821232 0.87153899 8.03433123
--------------------------------------------------------------------------------------------------------
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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1051 (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 : 1408
total energy-change (2. order) : 0.9831287E+03 (-0.3750766E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1586.40799581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.30287441
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01016427
eigenvalues EBANDS = -147.60711791
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 983.12872533 eV
energy without entropy = 983.11856106 energy(sigma->0) = 983.12533724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5397403E+03 (-0.5177259E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1586.40799581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.30287441
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00212160
eigenvalues EBANDS = -687.33933762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.38846295 eV
energy without entropy = 443.38634135 energy(sigma->0) = 443.38775575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1065005E+03 (-0.1000982E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1586.40799581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.30287441
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00909066
eigenvalues EBANDS = -793.84677993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.88798971 eV
energy without entropy = 336.87889904 energy(sigma->0) = 336.88495948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1827799E+02 (-0.1786730E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1586.40799581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.30287441
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00923161
eigenvalues EBANDS = -812.12491168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.60999890 eV
energy without entropy = 318.60076729 energy(sigma->0) = 318.60692170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6396205E+00 (-0.6345016E+00)
number of electron 135.9999978 magnetization 0.1046209
augmentation part -7.7874118 magnetization 0.0139593
Broyden mixing:
rms(total) = 0.11491E+03 rms(broyden)= 0.11491E+03
rms(prec ) = 0.11497E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1586.40799581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.30287441
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00859181
eigenvalues EBANDS = -812.76389236
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.97037842 eV
energy without entropy = 317.96178661 energy(sigma->0) = 317.96751448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1886965E+02 (-0.1421986E+03)
number of electron 135.9999987 magnetization 0.1197547
augmentation part -8.3286653 magnetization -0.1255972
Broyden mixing:
rms(total) = 0.37683E+02 rms(broyden)= 0.37683E+02
rms(prec ) = 0.37966E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
0.7538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1811.83718336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.11160700
PAW double counting = 1466562.14472926 -1466004.01832790
entropy T*S EENTRO = -0.02418568
eigenvalues EBANDS = -611.32064169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.10073022 eV
energy without entropy = 299.12491589 energy(sigma->0) = 299.10879211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4525115E+02 (-0.5159163E+02)
number of electron 135.9999977 magnetization 0.1109509
augmentation part -7.2105340 magnetization 0.3527750
Broyden mixing:
rms(total) = 0.16566E+02 rms(broyden)= 0.16566E+02
rms(prec ) = 0.16979E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
0.7611 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1631.62995800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.59283604
PAW double counting = 824987.40705395 -824428.61159096
entropy T*S EENTRO = -0.03759339
eigenvalues EBANDS = -742.45114267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 344.35187947 eV
energy without entropy = 344.38947286 energy(sigma->0) = 344.36441060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.8286500E+01 (-0.1472342E+02)
number of electron 135.9999975 magnetization 0.0913838
augmentation part -7.2605013 magnetization -0.0366205
Broyden mixing:
rms(total) = 0.32770E+02 rms(broyden)= 0.32770E+02
rms(prec ) = 0.32912E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3828
0.7430 0.2549 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1648.10814408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.19541921
PAW double counting = 838387.42186240 -837828.72398879
entropy T*S EENTRO = -0.03096336
eigenvalues EBANDS = -717.99291382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 352.63837972 eV
energy without entropy = 352.66934309 energy(sigma->0) = 352.64870085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.8330030E+01 (-0.2306861E+01)
number of electron 135.9999976 magnetization 0.0748775
augmentation part -7.2915950 magnetization -0.0036961
Broyden mixing:
rms(total) = 0.38596E+02 rms(broyden)= 0.38596E+02
rms(prec ) = 0.38664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4428
0.7449 0.4337 0.2963 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1653.33832486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.29857192
PAW double counting = 782483.91491820 -781925.11419759
entropy T*S EENTRO = -0.03693342
eigenvalues EBANDS = -704.42642700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.96840999 eV
energy without entropy = 361.00534340 energy(sigma->0) = 360.98072113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3374843E+01 (-0.3534426E+00)
number of electron 135.9999975 magnetization 0.1109860
augmentation part -7.3184499 magnetization 0.0732368
Broyden mixing:
rms(total) = 0.41099E+02 rms(broyden)= 0.41099E+02
rms(prec ) = 0.41185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
0.7295 0.4108 0.4108 0.3342 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1649.40700234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.41589276
PAW double counting = 755058.65018867 -754499.74960637
entropy T*S EENTRO = -0.02347922
eigenvalues EBANDS = -711.72858793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.59356664 eV
energy without entropy = 357.61704586 energy(sigma->0) = 357.60139305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1857897E+01 (-0.1276622E+00)
number of electron 135.9999975 magnetization 0.1650468
augmentation part -7.3181386 magnetization 0.0680431
Broyden mixing:
rms(total) = 0.40891E+02 rms(broyden)= 0.40891E+02
rms(prec ) = 0.40979E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5714
0.8229 0.8229 0.7377 0.3919 0.3919 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1654.98468175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.14826015
PAW double counting = 790957.65272533 -790398.90361026
entropy T*S EENTRO = 0.02057333
eigenvalues EBANDS = -704.45322949
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.45146359 eV
energy without entropy = 359.43089027 energy(sigma->0) = 359.44460582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2775797E+01 (-0.2589649E+00)
number of electron 135.9999976 magnetization 0.7135794
augmentation part -7.3340668 magnetization 0.5481088
Broyden mixing:
rms(total) = 0.37408E+02 rms(broyden)= 0.37408E+02
rms(prec ) = 0.37496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
1.2408 1.2408 0.7388 0.4629 0.4629 0.3012 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1659.12356724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.82655617
PAW double counting = 858579.07186221 -858020.48860340
entropy T*S EENTRO = -0.01058861
eigenvalues EBANDS = -697.66323304
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.22726033 eV
energy without entropy = 362.23784894 energy(sigma->0) = 362.23078987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.3653408E+01 (-0.9441342E+01)
number of electron 135.9999977 magnetization 0.7213047
augmentation part -7.3147023 magnetization 0.0118971
Broyden mixing:
rms(total) = 0.66371E+01 rms(broyden)= 0.66367E+01
rms(prec ) = 0.69106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6019
1.2581 1.2581 0.7372 0.4619 0.4619 0.2993 0.2993 0.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1741.82284103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.46140132
PAW double counting = 1709926.18249885 -1709369.36184287
entropy T*S EENTRO = -0.00283124
eigenvalues EBANDS = -613.92086090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.88066807 eV
energy without entropy = 365.88349931 energy(sigma->0) = 365.88161182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1993086E+01 (-0.2368309E+01)
number of electron 135.9999978 magnetization 0.4550328
augmentation part -7.4507160 magnetization -0.1197365
Broyden mixing:
rms(total) = 0.14030E+02 rms(broyden)= 0.14030E+02
rms(prec ) = 0.14177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5532
1.1519 1.1519 0.5480 0.5480 0.4879 0.4879 0.2521 0.1755 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1742.16647524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.39346683
PAW double counting = 1722872.49174741 -1722315.69793475
entropy T*S EENTRO = -0.07638902
eigenvalues EBANDS = -615.53784650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.88758167 eV
energy without entropy = 363.96397069 energy(sigma->0) = 363.91304468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6974422E+01 (-0.3055530E+01)
number of electron 135.9999979 magnetization 0.3312807
augmentation part -7.5331399 magnetization -0.0806353
Broyden mixing:
rms(total) = 0.72751E+01 rms(broyden)= 0.72751E+01
rms(prec ) = 0.74900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
1.0482 1.0482 0.4923 0.4923 0.5191 0.5191 0.3111 0.3111 0.2498 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1735.04280154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.14039343
PAW double counting = 1206463.09713927 -1205905.93853787
entropy T*S EENTRO = -0.00196542
eigenvalues EBANDS = -615.37938427
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.86200332 eV
energy without entropy = 370.86396875 energy(sigma->0) = 370.86265846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.6289694E+01 (-0.7460901E+00)
number of electron 135.9999979 magnetization 0.2865324
augmentation part -7.5661816 magnetization -0.0402662
Broyden mixing:
rms(total) = 0.12636E+02 rms(broyden)= 0.12636E+02
rms(prec ) = 0.12716E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
0.9805 0.9805 0.6203 0.6203 0.5668 0.5668 0.4554 0.4554 0.3257 0.2280
0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1722.55579419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.85121665
PAW double counting = 989700.82118937 -989143.37962244
entropy T*S EENTRO = -0.01043681
eigenvalues EBANDS = -621.14036890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.15169695 eV
energy without entropy = 377.16213377 energy(sigma->0) = 377.15517589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.3351397E+01 (-0.1484604E+01)
number of electron 135.9999981 magnetization 0.2829967
augmentation part -7.6545351 magnetization 0.0388504
Broyden mixing:
rms(total) = 0.22917E+02 rms(broyden)= 0.22917E+02
rms(prec ) = 0.22930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
0.9194 0.9194 0.7912 0.7912 0.5969 0.5969 0.4663 0.4663 0.3442 0.2515
0.1826 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1717.34261039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.77939343
PAW double counting = 874314.74364529 -873757.40603539
entropy T*S EENTRO = -0.01526497
eigenvalues EBANDS = -622.96519349
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.50309420 eV
energy without entropy = 380.51835917 energy(sigma->0) = 380.50818252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3500646E+00 (-0.8447445E+00)
number of electron 135.9999981 magnetization 0.2957388
augmentation part -7.6429024 magnetization 0.3169472
Broyden mixing:
rms(total) = 0.28441E+02 rms(broyden)= 0.28441E+02
rms(prec ) = 0.28450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
0.9211 0.9211 0.7747 0.7747 0.5963 0.5963 0.4689 0.4689 0.3453 0.2540
0.1911 0.1394 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1720.15161263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.52426971
PAW double counting = 850146.17793706 -849588.93481316
entropy T*S EENTRO = -0.01666900
eigenvalues EBANDS = -620.66548952
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.15302962 eV
energy without entropy = 380.16969862 energy(sigma->0) = 380.15858595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1590328E+00 (-0.1309945E+00)
number of electron 135.9999981 magnetization 0.2835914
augmentation part -7.6696403 magnetization 0.1817912
Broyden mixing:
rms(total) = 0.26931E+02 rms(broyden)= 0.26931E+02
rms(prec ) = 0.26941E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5008
0.9523 0.9523 0.7302 0.7302 0.5931 0.5931 0.4610 0.4610 0.2955 0.2955
0.3571 0.2490 0.2011 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1721.64292294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.49522849
PAW double counting = 863085.88924860 -862528.65298592
entropy T*S EENTRO = -0.00076535
eigenvalues EBANDS = -619.05323011
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.31206238 eV
energy without entropy = 380.31282773 energy(sigma->0) = 380.31231749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.3461402E+00 (-0.4441620E-01)
number of electron 135.9999981 magnetization 0.3089394
augmentation part -7.6789097 magnetization 0.2575480
Broyden mixing:
rms(total) = 0.26311E+02 rms(broyden)= 0.26311E+02
rms(prec ) = 0.26325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4800
0.9519 0.9519 0.7346 0.7346 0.5925 0.5925 0.4548 0.4548 0.3555 0.2861
0.2861 0.2443 0.2013 0.1392 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1721.63974229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.50473761
PAW double counting = 866209.91137297 -865652.64782118
entropy T*S EENTRO = 0.02321393
eigenvalues EBANDS = -619.44431025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.96592215 eV
energy without entropy = 379.94270822 energy(sigma->0) = 379.95818418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1004532E+00 (-0.3095024E-01)
number of electron 135.9999981 magnetization 0.3130615
augmentation part -7.6861223 magnetization 0.0488349
Broyden mixing:
rms(total) = 0.25643E+02 rms(broyden)= 0.25643E+02
rms(prec ) = 0.25662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5017
0.9433 0.9433 0.7982 0.7982 0.5402 0.5944 0.5944 0.4325 0.4325 0.4118
0.4118 0.3564 0.2571 0.2033 0.1396 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1721.97323996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.50285984
PAW double counting = 869741.95890468 -869184.69503127
entropy T*S EENTRO = 0.04285213
eigenvalues EBANDS = -619.23310341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.86546891 eV
energy without entropy = 379.82261679 energy(sigma->0) = 379.85118487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.3670517E-01 (-0.2264295E-02)
number of electron 135.9999981 magnetization 0.2504558
augmentation part -7.6826420 magnetization -0.0401158
Broyden mixing:
rms(total) = 0.25225E+02 rms(broyden)= 0.25225E+02
rms(prec ) = 0.25244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5013
0.9843 0.9843 0.8169 0.8169 0.5685 0.5928 0.5928 0.4718 0.4718 0.4413
0.4413 0.3414 0.2537 0.1394 0.2035 0.2010 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1721.78647144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.51424829
PAW double counting = 866367.98157830 -865810.71460552
entropy T*S EENTRO = 0.04177858
eigenvalues EBANDS = -619.37380413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.90217408 eV
energy without entropy = 379.86039551 energy(sigma->0) = 379.88824789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1182271E+00 (-0.4926984E-01)
number of electron 135.9999983 magnetization 0.2181033
augmentation part -7.9447143 magnetization 0.5150794
Broyden mixing:
rms(total) = 0.26935E+02 rms(broyden)= 0.26935E+02
rms(prec ) = 0.26950E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5292
1.0121 1.0121 0.8103 0.8132 0.8132 0.5552 0.5552 0.6165 0.6165 0.4629
0.4629 0.3546 0.3123 0.3123 0.2693 0.2142 0.1934 0.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1725.59798978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.28277783
PAW double counting = 819880.89930773 -819323.66493976
entropy T*S EENTRO = 0.00947258
eigenvalues EBANDS = -615.61061835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.02040117 eV
energy without entropy = 380.01092859 energy(sigma->0) = 380.01724364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) : 0.1455153E+00 (-0.4945321E+00)
number of electron 135.9999980 magnetization 0.3013891
augmentation part -7.6260424 magnetization 0.7921992
Broyden mixing:
rms(total) = 0.28453E+02 rms(broyden)= 0.28453E+02
rms(prec ) = 0.28463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5678
1.2087 1.2128 1.2128 0.9616 0.9616 0.5132 0.5132 0.5575 0.5575 0.4139
0.4139 0.4435 0.3945 0.3945 0.3152 0.2165 0.2086 0.1395 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1720.29620219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.57990663
PAW double counting = 775422.67353173 -774865.33816359
entropy T*S EENTRO = 0.01428636
eigenvalues EBANDS = -620.57557584
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.16591643 eV
energy without entropy = 380.15163007 energy(sigma->0) = 380.16115431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2417350E+01 (-0.5617110E+00)
number of electron 135.9999985 magnetization 0.4110817
augmentation part -8.5370398 magnetization 0.4566165
Broyden mixing:
rms(total) = 0.34444E+02 rms(broyden)= 0.34444E+02
rms(prec ) = 0.34496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5428
1.2383 1.2150 1.2150 0.9611 0.9611 0.5142 0.5142 0.5574 0.5574 0.4121
0.4121 0.4369 0.3963 0.3963 0.3149 0.2133 0.2133 0.1395 0.1536 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1734.25971366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.65606400
PAW double counting = 615781.45538679 -615224.27765201
entropy T*S EENTRO = 0.05975902
eigenvalues EBANDS = -609.84109603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.74856670 eV
energy without entropy = 377.68880768 energy(sigma->0) = 377.72864703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1811843E+01 (-0.1350351E+00)
number of electron 135.9999984 magnetization 0.4174029
augmentation part -8.4648825 magnetization -0.0432213
Broyden mixing:
rms(total) = 0.35739E+02 rms(broyden)= 0.35739E+02
rms(prec ) = 0.35780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5232
1.2268 1.2147 1.2147 0.9608 0.9608 0.5125 0.5125 0.5569 0.5569 0.4097
0.4097 0.4357 0.4017 0.4017 0.3159 0.2144 0.2144 0.1395 0.1629 0.0797
0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1733.81248769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.57422747
PAW double counting = 573781.53123746 -573224.35926902
entropy T*S EENTRO = 0.06947708
eigenvalues EBANDS = -608.56226743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.56040950 eV
energy without entropy = 379.49093242 energy(sigma->0) = 379.53725048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1831449E+00 (-0.1631337E-01)
number of electron 135.9999984 magnetization 0.3788737
augmentation part -8.4502707 magnetization -0.1066773
Broyden mixing:
rms(total) = 0.36039E+02 rms(broyden)= 0.36039E+02
rms(prec ) = 0.36079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5236
1.2260 1.2275 1.2275 0.9712 0.9712 0.5251 0.5251 0.5552 0.5552 0.4228
0.4228 0.4199 0.4199 0.4325 0.3274 0.1927 0.1927 0.2238 0.2238 0.1942
0.1394 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1733.47335975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.56105853
PAW double counting = 567385.16159068 -566827.98111019
entropy T*S EENTRO = 0.07189088
eigenvalues EBANDS = -608.74234529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.74355438 eV
energy without entropy = 379.67166350 energy(sigma->0) = 379.71959075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3432307E+00 (-0.5102788E-01)
number of electron 135.9999984 magnetization 0.3259902
augmentation part -8.4234637 magnetization 0.0674589
Broyden mixing:
rms(total) = 0.35929E+02 rms(broyden)= 0.35929E+02
rms(prec ) = 0.35965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5251
1.2312 1.2362 1.2362 0.9670 0.9670 0.5305 0.5305 0.3744 0.5490 0.5490
0.4376 0.4376 0.4146 0.4146 0.4321 0.3350 0.2507 0.2507 0.2424 0.2254
0.1989 0.1394 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1734.92318790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.47718364
PAW double counting = 562202.43419823 -561645.25041822
entropy T*S EENTRO = 0.07757713
eigenvalues EBANDS = -607.04214710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.08678508 eV
energy without entropy = 380.00920795 energy(sigma->0) = 380.06092604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.8143663E+00 (-0.3923026E-01)
number of electron 135.9999983 magnetization 0.2579521
augmentation part -8.1785068 magnetization 0.0889400
Broyden mixing:
rms(total) = 0.35364E+02 rms(broyden)= 0.35364E+02
rms(prec ) = 0.35383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5411
1.2176 1.2679 1.2679 0.9969 0.9969 0.5753 0.5753 0.4585 0.4585 0.5429
0.5429 0.3579 0.3579 0.4279 0.4279 0.3970 0.3970 0.4246 0.3395 0.2659
0.2231 0.2005 0.1394 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1733.75447786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.53429243
PAW double counting = 557840.50474012 -557283.27732583
entropy T*S EENTRO = 0.04124560
eigenvalues EBANDS = -607.34668485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.90115135 eV
energy without entropy = 380.85990575 energy(sigma->0) = 380.88740282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1008743E+00 (-0.3456713E-01)
number of electron 135.9999982 magnetization 0.2237324
augmentation part -8.1496934 magnetization 0.0079384
Broyden mixing:
rms(total) = 0.36743E+02 rms(broyden)= 0.36743E+02
rms(prec ) = 0.36761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
1.2326 1.2844 1.2844 0.9981 0.9981 0.7121 0.7121 0.4889 0.4889 0.5436
0.5436 0.4275 0.4275 0.4345 0.4345 0.4327 0.3255 0.3255 0.3350 0.2460
0.2460 0.2205 0.2020 0.1394 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1733.43209942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.67382212
PAW double counting = 530177.94985618 -529620.63023789
entropy T*S EENTRO = 0.03666460
eigenvalues EBANDS = -607.51628232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.00202562 eV
energy without entropy = 380.96536102 energy(sigma->0) = 380.98980409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1778418E+00 (-0.6102102E-01)
number of electron 135.9999983 magnetization 0.2200570
augmentation part -8.1250538 magnetization 0.0091794
Broyden mixing:
rms(total) = 0.36782E+02 rms(broyden)= 0.36782E+02
rms(prec ) = 0.36798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
1.2091 1.2953 1.2953 1.0252 1.0252 0.7096 0.7096 0.5619 0.4872 0.4872
0.5556 0.5556 0.3295 0.3295 0.4536 0.4536 0.4434 0.4434 0.4416 0.3115
0.3115 0.3015 0.2224 0.2009 0.1394 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1734.17580605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.67074868
PAW double counting = 524491.95639184 -523934.61142827
entropy T*S EENTRO = 0.05499354
eigenvalues EBANDS = -606.99716509
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.82418387 eV
energy without entropy = 380.76919033 energy(sigma->0) = 380.80585269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1108862E+00 (-0.4290516E-02)
number of electron 135.9999983 magnetization 0.2446458
augmentation part -8.1400505 magnetization 0.0262766
Broyden mixing:
rms(total) = 0.36491E+02 rms(broyden)= 0.36491E+02
rms(prec ) = 0.36508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5529
1.2632 1.3107 1.3107 1.0065 1.0065 0.6413 0.6413 0.5502 0.5502 0.4818
0.4818 0.5667 0.5667 0.4540 0.4540 0.4580 0.4580 0.3265 0.3265 0.4238
0.3348 0.3348 0.2891 0.2225 0.2009 0.1394 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1733.92819750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.66142536
PAW double counting = 524086.71990769 -523529.37215870
entropy T*S EENTRO = 0.05646214
eigenvalues EBANDS = -607.14746481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.93507003 eV
energy without entropy = 380.87860789 energy(sigma->0) = 380.91624932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1052374E+00 (-0.2331513E-01)
number of electron 135.9999982 magnetization 0.2570392
augmentation part -8.1138479 magnetization 0.0821942
Broyden mixing:
rms(total) = 0.36797E+02 rms(broyden)= 0.36797E+02
rms(prec ) = 0.36812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
1.3608 1.3380 1.3380 0.9571 0.9571 0.9792 0.9792 0.7155 0.7155 0.4923
0.4923 0.5599 0.5599 0.3242 0.3242 0.4730 0.4730 0.4544 0.4544 0.4467
0.3518 0.3263 0.3263 0.2825 0.2225 0.2009 0.1394 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1734.78937586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.61165744
PAW double counting = 513296.51387002 -512739.16618798
entropy T*S EENTRO = 0.05630555
eigenvalues EBANDS = -606.44106820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.82983266 eV
energy without entropy = 380.77352712 energy(sigma->0) = 380.81106415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6183756E-01 (-0.7536466E-02)
number of electron 135.9999982 magnetization 0.2523334
augmentation part -8.1081971 magnetization 0.0167814
Broyden mixing:
rms(total) = 0.37133E+02 rms(broyden)= 0.37133E+02
rms(prec ) = 0.37148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
1.1698 1.1698 1.3365 1.3365 1.0031 1.0031 0.8339 0.8339 0.6589 0.6589
0.4938 0.4938 0.5711 0.5711 0.3233 0.3233 0.4897 0.4897 0.4451 0.4451
0.4822 0.3730 0.3460 0.3460 0.2847 0.2225 0.2009 0.1394 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1735.06863151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.58512446
PAW double counting = 500923.29854910 -500365.93654395
entropy T*S EENTRO = 0.04969959
eigenvalues EBANDS = -606.13422513
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.89167022 eV
energy without entropy = 380.84197063 energy(sigma->0) = 380.87510369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1751826E+00 (-0.3098578E-01)
number of electron 135.9999983 magnetization 0.2529850
augmentation part -8.1426389 magnetization 0.1378351
Broyden mixing:
rms(total) = 0.34690E+02 rms(broyden)= 0.34690E+02
rms(prec ) = 0.34708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.3474 1.3474 1.3531 1.3531 1.0408 1.0408 0.8880 0.8880 0.7078 0.7078
0.4978 0.4978 0.5756 0.5756 0.3235 0.3235 0.4967 0.4967 0.4432 0.4432
0.4573 0.3495 0.3495 0.3625 0.2225 0.2009 0.2769 0.2706 0.1394 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1736.50986201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.42283572
PAW double counting = 551114.18573901 -550556.90273320
entropy T*S EENTRO = 0.05223011
eigenvalues EBANDS = -604.60363194
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.06685283 eV
energy without entropy = 381.01462273 energy(sigma->0) = 381.04944280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.5939624E+00 (-0.2312375E+00)
number of electron 135.9999981 magnetization 0.2243483
augmentation part -7.9184538 magnetization 0.1463389
Broyden mixing:
rms(total) = 0.31107E+02 rms(broyden)= 0.31107E+02
rms(prec ) = 0.31118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
1.4949 1.4949 1.1945 1.1945 1.3996 1.3996 0.8917 0.8917 0.7639 0.7639
0.5017 0.5017 0.3235 0.3235 0.5701 0.5701 0.5131 0.5131 0.4340 0.4340
0.4572 0.4572 0.4466 0.3677 0.3444 0.3444 0.2854 0.2225 0.2009 0.1394
0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1735.33176589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.10655463
PAW double counting = 611534.46773285 -610977.23675234
entropy T*S EENTRO = 0.04093934
eigenvalues EBANDS = -605.44073064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.66081526 eV
energy without entropy = 381.61987592 energy(sigma->0) = 381.64716882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6320367E+00 (-0.7851350E-01)
number of electron 135.9999981 magnetization 0.1619565
augmentation part -7.9180337 magnetization 0.3015304
Broyden mixing:
rms(total) = 0.29816E+02 rms(broyden)= 0.29815E+02
rms(prec ) = 0.29828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
1.7065 1.7065 1.2692 1.2692 1.4530 1.4530 0.8897 0.8897 0.8053 0.8053
0.5048 0.5048 0.5396 0.5396 0.5847 0.5847 0.3235 0.3235 0.4968 0.4968
0.4360 0.4360 0.4170 0.4170 0.3506 0.3506 0.3572 0.2856 0.2225 0.2009
0.1394 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1736.48143346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.06562631
PAW double counting = 646728.60444995 -646171.37868266
entropy T*S EENTRO = 0.04429204
eigenvalues EBANDS = -604.96216764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.02877851 eV
energy without entropy = 380.98448647 energy(sigma->0) = 381.01401450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.8117706E+01 (-0.2975050E+01)
number of electron 135.9999982 magnetization 0.1521281
augmentation part -7.9247562 magnetization 0.8121874
Broyden mixing:
rms(total) = 0.21906E+02 rms(broyden)= 0.21906E+02
rms(prec ) = 0.21927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
1.9053 1.9053 1.2780 1.2780 1.4562 1.4562 0.8922 0.8922 0.8420 0.8420
0.5209 0.5209 0.5088 0.5088 0.6078 0.6078 0.3235 0.3235 0.5135 0.5135
0.4378 0.4378 0.4335 0.4335 0.4364 0.3662 0.3472 0.3472 0.2855 0.2225
0.2009 0.1394 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1737.12171710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.09783256
PAW double counting = 831152.97288551 -830595.74305107
entropy T*S EENTRO = 0.05124672
eigenvalues EBANDS = -601.18299378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.14648430 eV
energy without entropy = 389.09523759 energy(sigma->0) = 389.12940206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1407801E+02 (-0.1471605E+01)
number of electron 135.9999979 magnetization 0.1528498
augmentation part -8.2078524 magnetization 0.8821132
Broyden mixing:
rms(total) = 0.18607E+02 rms(broyden)= 0.18606E+02
rms(prec ) = 0.18649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
1.8899 1.8899 1.2772 1.2772 1.4575 1.4575 0.8922 0.8922 0.8407 0.8407
0.5272 0.5272 0.5101 0.5101 0.6109 0.6109 0.3235 0.3235 0.5134 0.5134
0.4380 0.4380 0.4342 0.4342 0.4363 0.3661 0.3472 0.3472 0.2855 0.2225
0.2009 0.1394 0.0386 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1735.27018509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.03208367
PAW double counting = 932482.88619085 -931925.58188545
entropy T*S EENTRO = 0.02530169
eigenvalues EBANDS = -599.07079376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.22449116 eV
energy without entropy = 403.19918947 energy(sigma->0) = 403.21605726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1079068E+01 (-0.6443116E-01)
number of electron 135.9999980 magnetization -0.0434003
augmentation part -8.1448205 magnetization 0.5494703
Broyden mixing:
rms(total) = 0.19769E+02 rms(broyden)= 0.19769E+02
rms(prec ) = 0.19803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
1.9011 1.9011 1.4811 1.4811 1.2709 1.2709 0.8884 0.8884 0.8541 0.8541
0.5061 0.5061 0.5400 0.5400 0.5350 0.5350 0.5242 0.5242 0.5114 0.5114
0.4370 0.4370 0.3235 0.3235 0.4404 0.3685 0.3481 0.3481 0.2855 0.2225
0.2009 0.1394 0.1276 0.0794 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1735.27839728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.86211515
PAW double counting = 930433.15683717 -929875.85418781
entropy T*S EENTRO = 0.02205445
eigenvalues EBANDS = -599.30671507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.14542288 eV
energy without entropy = 402.12336843 energy(sigma->0) = 402.13807139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6416167E+01 (-0.2933662E+00)
number of electron 135.9999978 magnetization -0.0636260
augmentation part -8.2395755 magnetization 0.7914532
Broyden mixing:
rms(total) = 0.17551E+02 rms(broyden)= 0.17551E+02
rms(prec ) = 0.17601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6179
1.8590 1.8590 1.4819 1.4819 1.2598 1.2598 0.8869 0.8869 0.8539 0.8539
0.5057 0.5057 0.5470 0.5470 0.3235 0.3235 0.5393 0.5393 0.5144 0.5144
0.5050 0.5050 0.4377 0.4377 0.4386 0.3698 0.3482 0.3482 0.2855 0.2225
0.2009 0.1394 0.1187 0.1187 0.1276 0.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1736.17841694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.81859543
PAW double counting = 984516.12758030 -983958.69127823
entropy T*S EENTRO = 0.02570798
eigenvalues EBANDS = -598.17135469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.56158958 eV
energy without entropy = 408.53588160 energy(sigma->0) = 408.55302026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8522715E+00 (-0.2219058E-01)
number of electron 135.9999978 magnetization -0.0650496
augmentation part -8.2428564 magnetization 0.7891020
Broyden mixing:
rms(total) = 0.17082E+02 rms(broyden)= 0.17082E+02
rms(prec ) = 0.17133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
1.8597 1.8597 1.4842 1.4842 1.2587 1.2587 0.8869 0.8869 0.8542 0.8542
0.5056 0.5056 0.5458 0.5458 0.3235 0.3235 0.5402 0.5402 0.5152 0.5152
0.5015 0.5015 0.4373 0.4373 0.4400 0.3709 0.3480 0.3480 0.2855 0.2225
0.2009 0.1193 0.1193 0.1394 0.0290 0.1276 0.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1736.10114770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.47338933
PAW double counting = 980227.85144497 -979670.41071674
entropy T*S EENTRO = 0.02694405
eigenvalues EBANDS = -598.45176374
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.70931809 eV
energy without entropy = 407.68237404 energy(sigma->0) = 407.70033674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1394933E+00 (-0.1847703E-02)
number of electron 135.9999978 magnetization -0.0815340
augmentation part -8.2420424 magnetization 0.7798275
Broyden mixing:
rms(total) = 0.17075E+02 rms(broyden)= 0.17075E+02
rms(prec ) = 0.17126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
1.8581 1.8581 1.4829 1.4829 1.2495 1.2495 0.8873 0.8873 0.8559 0.8559
0.5054 0.5054 0.5451 0.5451 0.5565 0.5565 0.5223 0.5223 0.4909 0.4909
0.4344 0.4344 0.3235 0.3235 0.4058 0.3765 0.3486 0.3486 0.2855 0.2225
0.2009 0.1595 0.1595 0.1394 0.1105 0.0907 0.1276 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1322.81984111
-Hartree energ DENC = -1736.03349680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.58597875
PAW double counting = 980538.48184608 -979981.04210416
entropy T*S EENTRO = 0.02709898
eigenvalues EBANDS = -598.54548720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.56982475 eV
energy without entropy = 407.54272577 energy(sigma->0) = 407.56079175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
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| E R R R R O O R R ### ### ### |
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| 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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