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 2024.09.02 02:11:32
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
MAGMOM = 36*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 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 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 C 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.899 0.490 0.111- 3 1.71
2 0.744 0.138 0.369-
3 0.004 0.543 0.212- 1 1.71 17 2.61
4 0.980 0.161 0.184-
5 0.914 0.372 0.332- 36 1.19 6 1.50 16 2.41 15 2.61
6 0.936 0.441 0.391- 36 0.50 5 1.50 16 1.82 15 1.85
7 0.376 0.406 0.304- 23 0.98 20 2.23 29 2.55
8 0.546 0.521 0.635- 24 1.64 32 1.72 28 2.28
9 0.375 0.243 0.885- 26 1.27 12 2.18 21 2.50
10 0.965 0.774 0.831-
11 0.661 0.684 0.429-
12 0.319 0.257 0.689- 9 2.18 26 2.59
13 0.618 0.287 0.502- 25 1.50 20 2.05
14 0.772 0.424 0.833- 28 2.19
15 0.065 0.420 0.530- 16 0.32 29 1.74 6 1.85 5 2.61
16 0.076 0.408 0.512- 15 0.32 36 1.63 29 1.77 6 1.82 5 2.41
17 0.287 0.494 0.111- 19 2.19 3 2.61
18 0.129 0.219 0.479-
19 0.550 0.536 0.120- 17 2.19
20 0.394 0.308 0.406- 25 0.98 33 1.97 13 2.05 7 2.23 23 2.24
21 0.487 0.329 0.036- 35 1.48 9 2.50
22 0.401 0.019 0.132- 27 1.75
23 0.493 0.409 0.343- 7 0.98 20 2.24
24 0.349 0.513 0.578- 32 1.10 29 1.47 8 1.64 31 2.31
25 0.464 0.267 0.426- 20 0.98 13 1.50
26 0.502 0.203 0.865- 9 1.27 12 2.59
27 0.292 0.992 0.266- 22 1.75
28 0.521 0.420 0.738- 14 2.19 8 2.28
29 0.258 0.463 0.499- 24 1.47 15 1.74 16 1.77 32 2.14 7 2.55
30 0.188 0.389 0.914-
31 0.306 0.623 0.643- 32 2.07 24 2.31
32 0.411 0.553 0.522- 24 1.10 8 1.72 31 2.07 29 2.14
33 0.399 0.362 0.559- 20 1.97
34 0.912 0.274 0.403-
35 0.361 0.384 0.063- 21 1.48
36 0.973 0.421 0.382- 6 0.50 5 1.19 16 1.63
37 0.811 0.978 0.727-
-----------------------------------------------------------------------------
| |
| 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)
0.898697230 0.489521300 0.110994430
0.743825880 0.137923800 0.369380460
0.003663460 0.542561330 0.211609630
0.979620230 0.161406380 0.184416190
0.913532600 0.372407380 0.332381750
0.935699720 0.441272890 0.390839800
0.376362510 0.405943840 0.304453550
0.545700130 0.520525190 0.634892900
0.375280060 0.243430400 0.884603590
0.964567820 0.773652730 0.831153880
0.661088710 0.683881780 0.429111720
0.319010570 0.256518360 0.688933070
0.618406960 0.287242310 0.502073670
0.771992410 0.424489670 0.833474740
0.064801160 0.420067910 0.529929340
0.075952870 0.407947970 0.512115080
0.286505870 0.493665580 0.110747460
0.128552040 0.218783440 0.478963760
0.550218870 0.536307020 0.120374540
0.394399280 0.307677310 0.405744460
0.486512330 0.328852320 0.035724680
0.400527680 0.019327000 0.132331480
0.492568700 0.409301660 0.342797550
0.348760590 0.512731740 0.577618470
0.463567060 0.267457180 0.425751490
0.501578520 0.202785350 0.864714680
0.292432110 0.992456550 0.266284710
0.520859110 0.419789230 0.738038730
0.258051270 0.463087170 0.498510460
0.187734170 0.389100240 0.913574840
0.306057260 0.623298130 0.643266730
0.410925310 0.552997480 0.522165820
0.399093260 0.361519870 0.558639330
0.911815570 0.273795140 0.402910120
0.361356720 0.383889500 0.062767960
0.972950840 0.421103100 0.382247100
0.811173840 0.978487820 0.727249030
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
36 36
37 37
----------------------------------------------------------------------------------------
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= 87
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1222 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 4
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 = 644.9 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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.13 297.83
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 19
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)
0.89869723 0.48952130 0.11099443
0.74382588 0.13792380 0.36938046
0.00366346 0.54256133 0.21160963
0.97962023 0.16140638 0.18441619
0.91353260 0.37240738 0.33238175
0.93569972 0.44127289 0.39083980
0.37636251 0.40594384 0.30445355
0.54570013 0.52052519 0.63489290
0.37528006 0.24343040 0.88460359
0.96456782 0.77365273 0.83115388
0.66108871 0.68388178 0.42911172
0.31901057 0.25651836 0.68893307
0.61840696 0.28724231 0.50207367
0.77199241 0.42448967 0.83347474
0.06480116 0.42006791 0.52992934
0.07595287 0.40794797 0.51211508
0.28650587 0.49366558 0.11074746
0.12855204 0.21878344 0.47896376
0.55021887 0.53630702 0.12037454
0.39439928 0.30767731 0.40574446
0.48651233 0.32885232 0.03572468
0.40052768 0.01932700 0.13233148
0.49256870 0.40930166 0.34279755
0.34876059 0.51273174 0.57761847
0.46356706 0.26745718 0.42575149
0.50157852 0.20278535 0.86471468
0.29243211 0.99245655 0.26628471
0.52085911 0.41978923 0.73803873
0.25805127 0.46308717 0.49851046
0.18773417 0.38910024 0.91357484
0.30605726 0.62329813 0.64326673
0.41092531 0.55299748 0.52216582
0.39909326 0.36151987 0.55863933
0.91181557 0.27379514 0.40291012
0.36135672 0.38388950 0.06276796
0.97295084 0.42110310 0.38224710
0.81117384 0.97848782 0.72724903
position of ions in cartesian coordinates (Angst):
6.88680674 9.62550627 1.20287550
5.70001210 2.71200947 4.00307208
0.02807346 10.66843769 2.29326858
7.50692778 3.17374979 1.99856620
7.00049167 7.32268355 3.60210744
7.17036052 8.67679296 4.23563253
2.88410355 7.98211432 3.29944228
4.18175467 10.23513886 6.88049943
2.87580863 4.78659630 9.58667910
7.39157966 15.21241100 9.00743070
5.06598889 13.44723583 4.65039528
2.44460990 5.04394616 7.46614680
4.73891438 5.64807427 5.44110290
5.91585504 8.34678283 9.03258246
0.49657777 8.25983732 5.74298204
0.58203444 8.02152173 5.54992427
2.19552313 9.70699567 1.20019902
0.98510714 4.30196066 5.19065480
4.21638222 10.54545856 1.30453019
3.02232112 6.04988971 4.39715821
3.72819264 6.46625605 0.38715765
3.06928366 0.38002873 1.43411065
3.77460320 8.04813947 3.71498618
2.67258728 10.08189548 6.25980154
3.55236074 5.25903728 4.61397959
3.84364636 3.98738862 9.37113781
2.24093650 19.51477239 2.88579664
3.99139545 8.25435761 7.99831761
1.97747269 9.10572933 5.40248747
1.43862572 7.65091693 9.90064807
2.34534739 12.25597346 6.97124880
3.14896174 10.87364475 5.65884675
3.05829156 7.10860136 6.05411967
6.98733389 5.38366122 4.36644173
2.76911268 7.54845763 0.68023270
7.45581958 8.28019237 4.14251121
6.21610625 19.24010385 7.88138682
--------------------------------------------------------------------------------------------------------
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 590071. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3145. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 227. kBytes
wavefun : 334291. 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 1135
Maximum index for augmentation-charges 4133 (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 : 1392
total energy-change (2. order) : 0.1551480E+04 (-0.3923999E+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 = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7622.48113964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.08167409
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02374079
eigenvalues EBANDS = -214.46943000
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1551.48019517 eV
energy without entropy = 1551.45645437 energy(sigma->0) = 1551.47228157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7856059E+03 (-0.7516931E+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 = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7622.48113964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.08167409
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.00822114
eigenvalues EBANDS = -1000.04334131
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.87432192 eV
energy without entropy = 765.88254306 energy(sigma->0) = 765.87706230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.1902366E+03 (-0.1843931E+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 = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7622.48113964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.08167409
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.01787891
eigenvalues EBANDS = -1190.30599724
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.63776605 eV
energy without entropy = 575.61988714 energy(sigma->0) = 575.63180641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2032266E+02 (-0.1976858E+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 = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7622.48113964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.08167409
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.01884322
eigenvalues EBANDS = -1210.62962165
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 555.31510595 eV
energy without entropy = 555.29626273 energy(sigma->0) = 555.30882488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1093700E+01 (-0.1078279E+01)
number of electron 136.0000007 magnetization 0.1044053
augmentation part -9.7362304 magnetization 0.0158369
Broyden mixing:
rms(total) = 0.12439E+03 rms(broyden)= 0.12439E+03
rms(prec ) = 0.12448E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7622.48113964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.08167409
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.01972998
eigenvalues EBANDS = -1211.72420817
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 554.22140618 eV
energy without entropy = 554.20167620 energy(sigma->0) = 554.21482952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2302
total energy-change (2. order) : 0.5480788E+02 (-0.1144442E+03)
number of electron 136.0000001 magnetization 0.1130529
augmentation part -8.4601637 magnetization -0.0573169
Broyden mixing:
rms(total) = 0.23018E+02 rms(broyden)= 0.23018E+02
rms(prec ) = 0.23448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
0.8559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8143.29366108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.77457032
PAW double counting = 1782792.55391401 -1782237.48983356
entropy T*S EENTRO = 0.00369272
eigenvalues EBANDS = -639.07884423
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.02928375 eV
energy without entropy = 609.02559103 energy(sigma->0) = 609.02805284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2129
total energy-change (2. order) : 0.4460636E+02 (-0.3563018E+02)
number of electron 136.0000008 magnetization 0.1398717
augmentation part -8.7316774 magnetization -0.2235660
Broyden mixing:
rms(total) = 0.34389E+02 rms(broyden)= 0.34389E+02
rms(prec ) = 0.34598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
1.1892 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7800.32739384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.08274289
PAW double counting = 1225230.38118695 -1224676.43193640
entropy T*S EENTRO = -0.04879066
eigenvalues EBANDS = -936.96326801
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.63564137 eV
energy without entropy = 653.68443203 energy(sigma->0) = 653.65190492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2022255E+02 (-0.2582321E+02)
number of electron 136.0000002 magnetization 0.1414456
augmentation part -8.5431903 magnetization -0.1234065
Broyden mixing:
rms(total) = 0.22743E+02 rms(broyden)= 0.22743E+02
rms(prec ) = 0.22840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5849
1.2205 0.4693 0.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7976.15731928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.92829342
PAW double counting = 1678518.42793696 -1677965.99479018
entropy T*S EENTRO = 0.00919229
eigenvalues EBANDS = -741.60712095
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.85819163 eV
energy without entropy = 673.84899935 energy(sigma->0) = 673.85512754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.6191290E+01 (-0.7827317E+01)
number of electron 136.0000002 magnetization 0.0723349
augmentation part -8.7807324 magnetization 0.0476839
Broyden mixing:
rms(total) = 0.18110E+02 rms(broyden)= 0.18110E+02
rms(prec ) = 0.18254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
1.2254 0.5872 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7970.92064998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.77223556
PAW double counting = 1702473.56603938 -1701921.21640687
entropy T*S EENTRO = 0.00334081
eigenvalues EBANDS = -753.10177204
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 667.66690194 eV
energy without entropy = 667.66356113 energy(sigma->0) = 667.66578834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3271588E+01 (-0.1670798E+01)
number of electron 136.0000003 magnetization 0.0055461
augmentation part -8.7085165 magnetization 0.2013321
Broyden mixing:
rms(total) = 0.22319E+02 rms(broyden)= 0.22319E+02
rms(prec ) = 0.22400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
1.2412 0.5632 0.5632 0.5158 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7978.93863281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.81472682
PAW double counting = 1556525.69453239 -1555974.11320902
entropy T*S EENTRO = 0.05250857
eigenvalues EBANDS = -742.05056833
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.93849018 eV
energy without entropy = 670.88598161 energy(sigma->0) = 670.92098732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.9073063E+01 (-0.1867663E+01)
number of electron 136.0000001 magnetization -0.1501630
augmentation part -8.6320355 magnetization 0.4163614
Broyden mixing:
rms(total) = 0.26675E+02 rms(broyden)= 0.26675E+02
rms(prec ) = 0.26758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5697
1.2341 0.6433 0.6433 0.5111 0.2221 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8010.06743689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.38987366
PAW double counting = 1497888.14883121 -1497336.94991808
entropy T*S EENTRO = -0.03195276
eigenvalues EBANDS = -719.95280911
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.86542692 eV
energy without entropy = 661.89737968 energy(sigma->0) = 661.87607784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4125017E+01 (-0.6633657E+00)
number of electron 136.0000002 magnetization -1.0569838
augmentation part -8.5823542 magnetization -0.1255947
Broyden mixing:
rms(total) = 0.30146E+02 rms(broyden)= 0.30146E+02
rms(prec ) = 0.30237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
1.4872 1.4872 1.4723 0.6553 0.3660 0.3660 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8019.35855098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.76445993
PAW double counting = 1398480.11005240 -1397929.27668634
entropy T*S EENTRO = 0.03095936
eigenvalues EBANDS = -715.10949074
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 657.74040998 eV
energy without entropy = 657.70945062 energy(sigma->0) = 657.73009019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1801
total energy-change (2. order) :-0.1921249E+02 (-0.1651223E+02)
number of electron 136.0000002 magnetization -1.4723867
augmentation part -8.4051138 magnetization 0.0545427
Broyden mixing:
rms(total) = 0.41986E+02 rms(broyden)= 0.41986E+02
rms(prec ) = 0.42150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
1.6690 1.6690 1.6452 0.6428 0.3744 0.3744 0.4049 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8032.81704624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.23304300
PAW double counting = 1215391.62441135 -1214843.01400246
entropy T*S EENTRO = 0.02109970
eigenvalues EBANDS = -728.16208527
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 638.52792028 eV
energy without entropy = 638.50682058 energy(sigma->0) = 638.52088705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1985
total energy-change (2. order) : 0.1175568E+01 (-0.1097350E+02)
number of electron 136.0000004 magnetization -1.5087813
augmentation part -8.4119196 magnetization 0.1067494
Broyden mixing:
rms(total) = 0.51893E+02 rms(broyden)= 0.51893E+02
rms(prec ) = 0.51978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
1.7351 1.5744 1.5744 0.5380 0.4358 0.4358 0.4166 0.3203 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8016.83734771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.17593961
PAW double counting = 1236713.09642242 -1236165.26995429
entropy T*S EENTRO = -0.00510146
eigenvalues EBANDS = -746.21317723
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.70348833 eV
energy without entropy = 639.70858979 energy(sigma->0) = 639.70518882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5025389E+01 (-0.2832409E+01)
number of electron 136.0000005 magnetization -1.3730464
augmentation part -8.4375241 magnetization 0.2430860
Broyden mixing:
rms(total) = 0.55997E+02 rms(broyden)= 0.55997E+02
rms(prec ) = 0.56106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
1.7449 1.5312 1.5312 0.5201 0.5201 0.4203 0.4203 0.3824 0.3824 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8012.75739204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.03021332
PAW double counting = 1336952.43173842 -1336404.74946363
entropy T*S EENTRO = -0.00428397
eigenvalues EBANDS = -755.32087210
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 634.67809957 eV
energy without entropy = 634.68238354 energy(sigma->0) = 634.67952756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3556597E+00 (-0.1151015E+01)
number of electron 136.0000007 magnetization -1.2012781
augmentation part -8.4993480 magnetization 0.1241388
Broyden mixing:
rms(total) = 0.52520E+02 rms(broyden)= 0.52520E+02
rms(prec ) = 0.52636E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7595
1.7412 1.4688 1.4688 0.6309 0.6309 0.5319 0.5319 0.3734 0.3734 0.3016
0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7983.05908042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.98259259
PAW double counting = 1490036.63568443 -1489488.71437600
entropy T*S EENTRO = 0.00388278
eigenvalues EBANDS = -782.66966452
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 634.32243989 eV
energy without entropy = 634.31855711 energy(sigma->0) = 634.32114563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1831
total energy-change (2. order) : 0.1267298E+02 (-0.1064250E+01)
number of electron 136.0000006 magnetization -1.1792717
augmentation part -8.4947971 magnetization -0.4055284
Broyden mixing:
rms(total) = 0.40531E+02 rms(broyden)= 0.40531E+02
rms(prec ) = 0.40637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
1.7628 1.4671 1.4671 0.7573 0.7573 0.5161 0.5161 0.3767 0.3767 0.3155
0.3155 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7992.36631970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.99153525
PAW double counting = 1737653.29915595 -1737105.01828925
entropy T*S EENTRO = -0.00119991
eigenvalues EBANDS = -759.03497483
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.99542322 eV
energy without entropy = 646.99662313 energy(sigma->0) = 646.99582319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7928683E+01 (-0.4080341E+00)
number of electron 136.0000006 magnetization -1.7111756
augmentation part -8.5348267 magnetization -0.9276461
Broyden mixing:
rms(total) = 0.33401E+02 rms(broyden)= 0.33401E+02
rms(prec ) = 0.33513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7564
2.1939 1.1922 1.1922 0.7874 0.7874 0.6433 0.6433 0.5877 0.3621 0.3621
0.3878 0.3878 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7996.86301438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.92674068
PAW double counting = 1851381.26307011 -1850832.80393886
entropy T*S EENTRO = 0.00043222
eigenvalues EBANDS = -748.85428829
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.92410633 eV
energy without entropy = 654.92367412 energy(sigma->0) = 654.92396226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) : 0.1755059E+02 (-0.3384492E+01)
number of electron 136.0000005 magnetization -2.0071469
augmentation part -8.5344371 magnetization 0.5822890
Broyden mixing:
rms(total) = 0.33840E+02 rms(broyden)= 0.33840E+02
rms(prec ) = 0.33929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
2.7732 1.0640 1.0640 1.0707 1.0707 0.6012 0.6012 0.5669 0.3674 0.3674
0.4111 0.4111 0.3366 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8042.69437492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.75570165
PAW double counting = 1919034.08773508 -1918486.38253591
entropy T*S EENTRO = 0.01730098
eigenvalues EBANDS = -700.90631490
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 672.47469490 eV
energy without entropy = 672.45739392 energy(sigma->0) = 672.46892790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3591048E+01 (-0.1337143E+01)
number of electron 136.0000006 magnetization -1.9946001
augmentation part -8.4228031 magnetization 0.8058395
Broyden mixing:
rms(total) = 0.36031E+02 rms(broyden)= 0.36031E+02
rms(prec ) = 0.36157E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7763
2.8918 1.1619 1.1619 1.1870 0.9936 0.5717 0.5717 0.5608 0.3997 0.3997
0.3498 0.3498 0.3685 0.3685 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8041.20034409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.43926058
PAW double counting = 1976946.04548993 -1976398.70203243
entropy T*S EENTRO = 0.02605479
eigenvalues EBANDS = -707.95484703
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.88364680 eV
energy without entropy = 668.85759202 energy(sigma->0) = 668.87496188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7385735E+01 (-0.5661413E+00)
number of electron 136.0000005 magnetization -2.0113972
augmentation part -8.5165225 magnetization 0.5428773
Broyden mixing:
rms(total) = 0.30837E+02 rms(broyden)= 0.30837E+02
rms(prec ) = 0.30924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
2.4473 1.3019 1.3019 1.5436 1.0595 0.6110 0.6110 0.5108 0.5108 0.3613
0.3613 0.5079 0.4043 0.4043 0.3094 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8041.72095029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.37513242
PAW double counting = 2106423.36232575 -2105875.75622289
entropy T*S EENTRO = 0.00884396
eigenvalues EBANDS = -698.35806869
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.26938162 eV
energy without entropy = 676.26053766 energy(sigma->0) = 676.26643363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3851336E+00 (-0.4603300E+00)
number of electron 136.0000005 magnetization -2.0607897
augmentation part -8.5917937 magnetization 0.3945584
Broyden mixing:
rms(total) = 0.23934E+02 rms(broyden)= 0.23934E+02
rms(prec ) = 0.24022E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
2.5303 1.5247 1.3221 1.3221 0.9579 0.6170 0.6170 0.5348 0.5348 0.5243
0.3635 0.3635 0.3819 0.3819 0.3039 0.2634 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8021.92664397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.78679799
PAW double counting = 2202127.15542489 -2201579.22196786
entropy T*S EENTRO = -0.01618975
eigenvalues EBANDS = -711.42816352
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 675.88424802 eV
energy without entropy = 675.90043777 energy(sigma->0) = 675.88964460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.8299801E+00 (-0.1684688E+00)
number of electron 136.0000005 magnetization -2.0364499
augmentation part -8.6009534 magnetization 0.4362132
Broyden mixing:
rms(total) = 0.21288E+02 rms(broyden)= 0.21288E+02
rms(prec ) = 0.21371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
2.3889 1.5594 1.3216 1.3216 0.9849 0.6226 0.6226 0.5327 0.5327 0.5254
0.3623 0.3623 0.3874 0.3874 0.3022 0.3022 0.2145 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8019.23158474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.88555604
PAW double counting = 2210579.33782871 -2210031.33334417
entropy T*S EENTRO = -0.00463866
eigenvalues EBANDS = -712.27706316
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.71422815 eV
energy without entropy = 676.71886680 energy(sigma->0) = 676.71577437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6637792E+00 (-0.2207303E-01)
number of electron 136.0000005 magnetization -2.0016826
augmentation part -8.6104202 magnetization 0.4496542
Broyden mixing:
rms(total) = 0.21211E+02 rms(broyden)= 0.21211E+02
rms(prec ) = 0.21294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
2.4336 1.3323 1.3323 1.4758 1.0031 0.6161 0.6161 0.3835 0.5461 0.5461
0.5279 0.3673 0.3673 0.3929 0.3929 0.3354 0.3354 0.3050 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8015.16077125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.00782493
PAW double counting = 2193104.02338525 -2192555.93219027
entropy T*S EENTRO = -0.00564399
eigenvalues EBANDS = -715.97509208
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.05044893 eV
energy without entropy = 676.05609292 energy(sigma->0) = 676.05233026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.3200907E+00 (-0.1282946E-01)
number of electron 136.0000005 magnetization -2.1455984
augmentation part -8.6134609 magnetization 0.3622042
Broyden mixing:
rms(total) = 0.20394E+02 rms(broyden)= 0.20394E+02
rms(prec ) = 0.20479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
2.3045 1.7981 1.3309 1.3309 0.7397 0.7397 0.9098 0.6048 0.6048 0.5887
0.5887 0.4991 0.3635 0.3635 0.3916 0.3916 0.3957 0.3957 0.3069 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8015.97253203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41905695
PAW double counting = 2218038.83846101 -2217490.75404555
entropy T*S EENTRO = -0.00659145
eigenvalues EBANDS = -715.06446300
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 675.73035822 eV
energy without entropy = 675.73694968 energy(sigma->0) = 675.73255538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4413612E+01 (-0.2034319E+00)
number of electron 136.0000004 magnetization -2.1995346
augmentation part -8.6235115 magnetization 0.7870727
Broyden mixing:
rms(total) = 0.19744E+02 rms(broyden)= 0.19744E+02
rms(prec ) = 0.19811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
2.3676 1.7805 1.3092 1.3092 0.9283 0.9283 0.8979 0.5993 0.5993 0.6010
0.6010 0.4978 0.3619 0.3619 0.3882 0.3882 0.3909 0.3909 0.3063 0.3063
0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8005.67655095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.76156146
PAW double counting = 2175590.11507014 -2175041.83375353
entropy T*S EENTRO = -0.02895765
eigenvalues EBANDS = -722.77886223
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 680.14397053 eV
energy without entropy = 680.17292818 energy(sigma->0) = 680.15362308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3603176E+00 (-0.3944848E-01)
number of electron 136.0000005 magnetization -2.3608222
augmentation part -8.6290079 magnetization 0.4955998
Broyden mixing:
rms(total) = 0.19832E+02 rms(broyden)= 0.19832E+02
rms(prec ) = 0.19904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
2.2663 1.8593 1.4661 1.4661 1.2076 1.2076 0.8758 0.5948 0.5948 0.6673
0.6673 0.5111 0.3971 0.3971 0.3621 0.3621 0.3973 0.3973 0.3696 0.3696
0.3090 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -8003.00698301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.16358758
PAW double counting = 2152748.68534019 -2152200.39404597
entropy T*S EENTRO = -0.02246886
eigenvalues EBANDS = -725.70255289
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 680.50428809 eV
energy without entropy = 680.52675695 energy(sigma->0) = 680.51177771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1175833E+01 (-0.2084569E+00)
number of electron 136.0000004 magnetization -2.4522317
augmentation part -8.6420029 magnetization 0.7347336
Broyden mixing:
rms(total) = 0.21082E+02 rms(broyden)= 0.21082E+02
rms(prec ) = 0.21145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
2.2921 1.7777 1.7777 1.7768 1.2374 1.2374 0.9296 0.5913 0.5913 0.6971
0.6971 0.4451 0.4451 0.3620 0.3620 0.4902 0.4102 0.4102 0.3945 0.3945
0.3051 0.3051 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7993.89930937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.80311305
PAW double counting = 2049572.09800982 -2049023.68739292
entropy T*S EENTRO = -0.00553844
eigenvalues EBANDS = -734.13112075
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 681.68012149 eV
energy without entropy = 681.68565994 energy(sigma->0) = 681.68196764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7849797E+00 (-0.8289566E-01)
number of electron 136.0000004 magnetization -2.5868242
augmentation part -8.6527668 magnetization 0.5248694
Broyden mixing:
rms(total) = 0.21668E+02 rms(broyden)= 0.21668E+02
rms(prec ) = 0.21728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
2.1486 2.1486 1.9853 1.9853 1.2996 1.2996 1.0217 0.5886 0.5886 0.7300
0.7300 0.5084 0.5084 0.4786 0.4786 0.5119 0.3612 0.3612 0.3904 0.3904
0.3139 0.3139 0.3478 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7989.26720156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.09539236
PAW double counting = 2002934.19423555 -2002385.71242817
entropy T*S EENTRO = -0.00987250
eigenvalues EBANDS = -737.75282593
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 682.46510124 eV
energy without entropy = 682.47497373 energy(sigma->0) = 682.46839207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3575637E+01 (-0.4439068E+00)
number of electron 136.0000004 magnetization -2.6396892
augmentation part -8.6686345 magnetization 1.0842546
Broyden mixing:
rms(total) = 0.20837E+02 rms(broyden)= 0.20837E+02
rms(prec ) = 0.20885E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8118
2.2388 2.2388 1.9754 1.9754 1.2886 1.2886 1.0201 0.5883 0.5883 0.6621
0.6621 0.6277 0.6277 0.4205 0.4205 0.3612 0.3612 0.4947 0.3904 0.3904
0.3938 0.3938 0.3059 0.3059 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7982.16575838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.41520886
PAW double counting = 1959975.88450903 -1959427.16670521
entropy T*S EENTRO = 0.00542014
eigenvalues EBANDS = -741.21010496
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.04073797 eV
energy without entropy = 686.03531783 energy(sigma->0) = 686.03893126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1883
total energy-change (2. order) : 0.2982298E+00 (-0.6121294E-01)
number of electron 136.0000003 magnetization -2.6515460
augmentation part -8.6735742 magnetization 1.0610477
Broyden mixing:
rms(total) = 0.20246E+02 rms(broyden)= 0.20246E+02
rms(prec ) = 0.20294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
2.2947 2.2947 1.9793 1.9793 1.2807 1.2807 1.0037 0.5882 0.5882 0.6273
0.6273 0.6661 0.6661 0.4111 0.4111 0.4917 0.3619 0.3619 0.3968 0.3968
0.3890 0.3890 0.3092 0.3092 0.2912 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7981.26001587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.31999225
PAW double counting = 1945075.58355551 -1944526.84782167
entropy T*S EENTRO = 0.00184111
eigenvalues EBANDS = -741.92718524
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.33896780 eV
energy without entropy = 686.33712669 energy(sigma->0) = 686.33835410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3391912E+00 (-0.7443675E-02)
number of electron 136.0000003 magnetization -2.7012432
augmentation part -8.6741602 magnetization 1.0284095
Broyden mixing:
rms(total) = 0.20330E+02 rms(broyden)= 0.20330E+02
rms(prec ) = 0.20377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
2.4683 2.4683 1.9938 1.9938 1.2603 1.2603 1.0066 0.7527 0.7527 0.5920
0.5920 0.6931 0.6931 0.4826 0.4826 0.4597 0.4597 0.3613 0.3613 0.4945
0.3840 0.3840 0.3862 0.3862 0.3074 0.3074 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7981.35272655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.64712164
PAW double counting = 1940163.97713146 -1939615.23697826
entropy T*S EENTRO = 0.00118769
eigenvalues EBANDS = -741.85030227
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 685.99977664 eV
energy without entropy = 685.99858895 energy(sigma->0) = 685.99938074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1633
total energy-change (2. order) : 0.6153036E-01 (-0.2536454E-01)
number of electron 136.0000003 magnetization -3.0292107
augmentation part -8.6755624 magnetization 0.7513618
Broyden mixing:
rms(total) = 0.20418E+02 rms(broyden)= 0.20418E+02
rms(prec ) = 0.20465E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
3.1601 3.1601 1.7931 1.7931 1.3045 1.3045 1.0967 1.0967 1.2148 0.5901
0.5901 0.7592 0.7592 0.5907 0.5907 0.4579 0.4579 0.3614 0.3614 0.5122
0.4525 0.4525 0.3952 0.3952 0.3742 0.3082 0.3176 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7981.33068596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.95956655
PAW double counting = 1930834.11328927 -1930285.34951414
entropy T*S EENTRO = 0.00392508
eigenvalues EBANDS = -741.52472691
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.06130700 eV
energy without entropy = 686.05738192 energy(sigma->0) = 686.05999864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) : 0.3776616E+01 (-0.6706336E+00)
number of electron 136.0000003 magnetization -3.0335240
augmentation part -8.6975841 magnetization 0.3612170
Broyden mixing:
rms(total) = 0.18463E+02 rms(broyden)= 0.18463E+02
rms(prec ) = 0.18501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
3.3728 3.3728 1.6448 1.6448 1.3500 1.3500 1.3458 1.1092 1.1092 0.5900
0.5900 0.7369 0.7369 0.6263 0.6263 0.4561 0.4561 0.3614 0.3614 0.5063
0.4492 0.4492 0.3937 0.3937 0.3515 0.3099 0.3230 0.3230 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7977.00873643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.35094622
PAW double counting = 1941200.07314051 -1940651.06001626
entropy T*S EENTRO = -0.01688048
eigenvalues EBANDS = -741.90722448
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.83792285 eV
energy without entropy = 689.85480333 energy(sigma->0) = 689.84354968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4959189E+00 (-0.1401086E+00)
number of electron 136.0000003 magnetization -3.0202472
augmentation part -8.7142877 magnetization 0.1952083
Broyden mixing:
rms(total) = 0.16645E+02 rms(broyden)= 0.16645E+02
rms(prec ) = 0.16683E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
3.4006 3.4006 1.6486 1.6486 1.3599 1.3599 1.3323 1.1128 1.1128 0.5900
0.5900 0.7339 0.7339 0.6292 0.6292 0.4558 0.4558 0.3614 0.3614 0.4970
0.4495 0.4495 0.3957 0.3957 0.3673 0.3083 0.3177 0.3177 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7977.22673103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.44948138
PAW double counting = 1957968.38090693 -1957419.32637425
entropy T*S EENTRO = -0.00716795
eigenvalues EBANDS = -741.13773458
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.34200396 eV
energy without entropy = 689.34917191 energy(sigma->0) = 689.34439328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1556133E+00 (-0.7553642E-02)
number of electron 136.0000003 magnetization -3.0193025
augmentation part -8.7160328 magnetization 0.1722492
Broyden mixing:
rms(total) = 0.16484E+02 rms(broyden)= 0.16484E+02
rms(prec ) = 0.16521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
3.4071 3.4071 1.6432 1.6432 1.3596 1.3596 1.3379 1.1137 1.1137 0.5900
0.5900 0.7327 0.7327 0.6309 0.6309 0.4559 0.4559 0.3614 0.3614 0.4970
0.4502 0.4502 0.3957 0.3957 0.3666 0.3083 0.3179 0.3179 0.0678 0.2359
0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7977.45781876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65161733
PAW double counting = 1960965.94802733 -1960416.89180769
entropy T*S EENTRO = -0.00482856
eigenvalues EBANDS = -740.86415052
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.18639067 eV
energy without entropy = 689.19121923 energy(sigma->0) = 689.18800019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5602061E-03 (-0.5334672E-02)
number of electron 136.0000003 magnetization -2.9596522
augmentation part -8.7182170 magnetization 0.1853591
Broyden mixing:
rms(total) = 0.16014E+02 rms(broyden)= 0.16014E+02
rms(prec ) = 0.16051E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
3.4725 3.4725 1.7781 1.7781 1.3387 1.3387 1.0838 1.0838 1.1906 0.8169
0.8169 0.5902 0.5902 0.7178 0.7178 0.5990 0.5990 0.4568 0.4568 0.3614
0.3614 0.4983 0.4400 0.4400 0.4001 0.4001 0.3933 0.3933 0.3772 0.3078
0.3163 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7977.77886169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94442054
PAW double counting = 1976537.86998496 -1975988.80182253
entropy T*S EENTRO = -0.00100117
eigenvalues EBANDS = -740.26663478
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.18583046 eV
energy without entropy = 689.18683163 energy(sigma->0) = 689.18616418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) :-0.6545188E+00 (-0.1396298E-01)
number of electron 136.0000003 magnetization -2.7171685
augmentation part -8.7174811 magnetization 0.4987070
Broyden mixing:
rms(total) = 0.15643E+02 rms(broyden)= 0.15643E+02
rms(prec ) = 0.15681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
3.6149 3.6149 1.8475 1.8475 1.5860 1.5860 1.2484 1.2484 1.0522 0.8810
0.8810 0.5902 0.5902 0.7331 0.7331 0.5753 0.5753 0.4540 0.4540 0.4618
0.4618 0.5297 0.3614 0.3614 0.4404 0.4404 0.3959 0.3959 0.3818 0.3818
0.3075 0.3158 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7979.46523056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52242930
PAW double counting = 1996710.37044535 -1996161.33841885
entropy T*S EENTRO = -0.01088766
eigenvalues EBANDS = -738.61075358
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.53131162 eV
energy without entropy = 688.54219928 energy(sigma->0) = 688.53494084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1328233E+01 (-0.1818247E+00)
number of electron 136.0000003 magnetization -2.6609682
augmentation part -8.7311740 magnetization 0.3536001
Broyden mixing:
rms(total) = 0.13025E+02 rms(broyden)= 0.13025E+02
rms(prec ) = 0.13062E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
3.5706 3.5706 1.8599 1.8599 1.5292 1.5292 1.2490 1.2490 0.8658 0.8658
1.0315 0.5902 0.5902 0.7263 0.7263 0.2063 0.5732 0.5732 0.4561 0.4561
0.4724 0.4724 0.5365 0.3614 0.3614 0.4368 0.4368 0.3954 0.3954 0.3894
0.3894 0.3076 0.3158 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7979.58359485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.26629784
PAW double counting = 2098118.92866632 -2097569.78465415
entropy T*S EENTRO = -0.01224283
eigenvalues EBANDS = -737.18738420
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.20307865 eV
energy without entropy = 687.21532148 energy(sigma->0) = 687.20715959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2590225E-01 (-0.4724359E-01)
number of electron 136.0000003 magnetization -2.6128888
augmentation part -8.7479594 magnetization 0.3576487
Broyden mixing:
rms(total) = 0.11594E+02 rms(broyden)= 0.11594E+02
rms(prec ) = 0.11634E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
3.5977 3.5977 1.8680 1.8680 1.5899 1.5899 1.2637 1.2637 0.8687 0.8687
1.0077 0.5902 0.5902 0.7212 0.7212 0.3366 0.3366 0.5735 0.5735 0.4560
0.4560 0.5395 0.4745 0.4745 0.3614 0.3614 0.4314 0.4314 0.3931 0.3931
0.3921 0.3921 0.3076 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7979.92945187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.65209894
PAW double counting = 2117484.08709237 -2116934.92075661
entropy T*S EENTRO = -0.01523007
eigenvalues EBANDS = -736.50096470
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.17717640 eV
energy without entropy = 687.19240647 energy(sigma->0) = 687.18225309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4172065E+00 (-0.6701849E-02)
number of electron 136.0000003 magnetization -2.6260077
augmentation part -8.7478931 magnetization 0.3882242
Broyden mixing:
rms(total) = 0.11509E+02 rms(broyden)= 0.11509E+02
rms(prec ) = 0.11550E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
3.5795 3.5795 1.8754 1.8754 1.5674 1.5674 1.2631 1.2631 0.9084 0.9084
0.9895 0.7352 0.7352 0.5903 0.5903 0.6580 0.6580 0.5800 0.5800 0.4570
0.4570 0.5378 0.4877 0.4877 0.3614 0.3614 0.4248 0.4248 0.3939 0.3939
0.3919 0.3919 0.3076 0.3158 0.3158 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7980.59878916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.03718357
PAW double counting = 2125809.23073365 -2125260.07324501
entropy T*S EENTRO = -0.02274734
eigenvalues EBANDS = -735.84738490
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.75996989 eV
energy without entropy = 686.78271722 energy(sigma->0) = 686.76755233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2773423E+00 (-0.2810171E-02)
number of electron 136.0000003 magnetization -2.5206263
augmentation part -8.7497377 magnetization 0.4801794
Broyden mixing:
rms(total) = 0.11487E+02 rms(broyden)= 0.11487E+02
rms(prec ) = 0.11527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
3.9992 3.9992 2.1381 2.1381 1.9986 1.9986 1.3136 1.3136 1.2016 1.2016
0.9256 0.7853 0.7853 0.5902 0.5902 0.6515 0.6515 0.5990 0.5990 0.4587
0.4587 0.5565 0.5136 0.5136 0.3614 0.3614 0.4626 0.4626 0.3921 0.3921
0.3951 0.3951 0.3076 0.3160 0.3160 0.3638 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 5596.01212093
-Hartree energ DENC = -7980.78018056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.89866933
PAW double counting = 2124981.46914431 -2124432.30416395
entropy T*S EENTRO = -0.02276010
eigenvalues EBANDS = -735.53464435
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.03731223 eV
energy without entropy = 687.06007233 energy(sigma->0) = 687.04489893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
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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 |
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| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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