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 2025.01.09 16:31:09
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 = 1
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 0.77 0.32 0.72
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE F 08Apr2002
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 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
POTCAR: PAW_PBE F 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
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 = 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
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.732 0.106 0.828- 6 1.64 2 2.36
2 0.573 0.041 0.038- 1 2.36
3 0.063 0.436 0.497- 17 2.22 20 2.66
4 0.916 0.790 0.536- 26 2.14
5 0.729 0.258 0.943- 19 1.89
6 0.930 0.082 0.809- 1 1.64 11 2.00
7 0.352 0.834 0.703- 44 1.57
8 0.577 0.492 0.276- 16 2.21 15 2.26 9 2.30
9 0.623 0.447 0.638- 12 0.46 16 0.71 13 2.03 8 2.30
10 0.911 0.195 0.349-
11 0.099 0.120 0.589- 22 1.95 6 2.00
12 0.594 0.439 0.702- 9 0.46 16 0.93 13 1.94 20 2.64
13 0.802 0.411 0.859- 28 1.81 12 1.94 17 1.95 9 2.03 16 2.25
14 0.943 0.569 0.003- 31 1.18 29 1.53 17 2.63
15 0.374 0.556 0.344- 8 2.26
16 0.620 0.427 0.542- 9 0.71 12 0.93 8 2.21 13 2.25 20 2.38
17 0.963 0.471 0.845- 43 1.71 13 1.95 24 2.15 3 2.22 14 2.63
18 0.399 0.176 0.363- 22 1.37
19 0.756 0.315 0.163- 35 1.49 5 1.89 28 1.98
20 0.356 0.379 0.484- 32 2.01 16 2.38 12 2.64 3 2.66
21 0.315 0.979 0.398-
22 0.328 0.153 0.569- 18 1.37 11 1.95
23 0.206 0.709 0.151- 27 0.61 26 1.99 34 2.03
24 0.210 0.500 0.975- 17 2.15
25 0.591 0.799 0.021-
26 0.157 0.751 0.453- 23 1.99 4 2.14
27 0.266 0.694 0.135- 23 0.61
28 0.916 0.350 0.926- 13 1.81 19 1.98
29 0.842 0.556 0.767- 14 1.53 33 1.70
30 0.217 0.915 0.821-
31 0.816 0.592 0.060- 14 1.18
32 0.477 0.316 0.622- 20 2.01
33 0.826 0.572 0.462- 29 1.70
34 0.028 0.740 0.915- 23 2.03
35 0.666 0.304 0.400- 19 1.49
36 0.230 0.061 0.145-
37 0.140 0.808 0.509-
38 0.575 0.537 0.810-
39 0.549 0.212 0.566- 42 0.32
40 0.631 0.839 0.649-
41 0.170 0.639 0.562-
42 0.581 0.220 0.554- 39 0.32
43 0.069 0.521 0.696- 17 1.71
44 0.373 0.772 0.689- 7 1.57
-----------------------------------------------------------------------------
| |
| 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 = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 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 .
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 : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.732203740 0.106320270 0.827565980
0.572851930 0.040725990 0.038402650
0.063053890 0.435527260 0.497411310
0.915618270 0.789981540 0.536239950
0.728702220 0.258061890 0.942704970
0.929872170 0.082250980 0.809413940
0.351515330 0.833654230 0.703124920
0.576776800 0.492444920 0.276180930
0.623392730 0.446697240 0.637672200
0.911390790 0.195326180 0.348724240
0.098934810 0.119676370 0.589195740
0.594060910 0.438543800 0.701547230
0.802226670 0.411026240 0.859427390
0.942702540 0.568507480 0.002677450
0.374415020 0.555641260 0.343712330
0.620118710 0.427373670 0.541715010
0.962505670 0.470560150 0.845213780
0.399338290 0.175942170 0.362916180
0.755959080 0.315285050 0.162907780
0.356131040 0.379400380 0.483921930
0.314642080 0.978758910 0.397633950
0.328007470 0.153190440 0.568616570
0.205622730 0.709230740 0.150828200
0.209928010 0.499897830 0.974777060
0.591356380 0.799152490 0.020698170
0.156830430 0.751119150 0.452914950
0.265860490 0.694118390 0.135163210
0.915988620 0.350170420 0.926046380
0.842323890 0.555792260 0.766590100
0.216742660 0.915073670 0.821155470
0.816442880 0.591854780 0.060062020
0.476991950 0.315576300 0.621928210
0.825763980 0.571673480 0.461839000
0.027834980 0.740144470 0.914589260
0.666424950 0.303856720 0.400445500
0.230039670 0.060561100 0.144527640
0.139657010 0.807596680 0.508719100
0.575450230 0.536635660 0.810214940
0.548551750 0.212419620 0.566038750
0.630760170 0.838607850 0.648812640
0.169746830 0.639439210 0.562235760
0.580702320 0.219844690 0.554287580
0.068520410 0.520540210 0.695658020
0.372968480 0.772205020 0.689222710
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
38 38
39 39
40 40
41 41
42 42
43 43
44 44
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
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 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
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 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 44
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 25 8 1 9 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 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 = 1 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 41.30 8.84*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 -0.00050
ROPT = -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 12.01 1.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 168.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.90 161.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.888294 1.678632 10.735891 0.789066
Thomas-Fermi vector in A = 2.009704
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
non-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 24
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 : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.73220374 0.10632027 0.82756598
0.57285193 0.04072599 0.03840265
0.06305389 0.43552726 0.49741131
0.91561827 0.78998154 0.53623995
0.72870222 0.25806189 0.94270497
0.92987217 0.08225098 0.80941394
0.35151533 0.83365423 0.70312492
0.57677680 0.49244492 0.27618093
0.62339273 0.44669724 0.63767220
0.91139079 0.19532618 0.34872424
0.09893481 0.11967637 0.58919574
0.59406091 0.43854380 0.70154723
0.80222667 0.41102624 0.85942739
0.94270254 0.56850748 0.00267745
0.37441502 0.55564126 0.34371233
0.62011871 0.42737367 0.54171501
0.96250567 0.47056015 0.84521378
0.39933829 0.17594217 0.36291618
0.75595908 0.31528505 0.16290778
0.35613104 0.37940038 0.48392193
0.31464208 0.97875891 0.39763395
0.32800747 0.15319044 0.56861657
0.20562273 0.70923074 0.15082820
0.20992801 0.49989783 0.97477706
0.59135638 0.79915249 0.02069817
0.15683043 0.75111915 0.45291495
0.26586049 0.69411839 0.13516321
0.91598862 0.35017042 0.92604638
0.84232389 0.55579226 0.76659010
0.21674266 0.91507367 0.82115547
0.81644288 0.59185478 0.06006202
0.47699195 0.31557630 0.62192821
0.82576398 0.57167348 0.46183900
0.02783498 0.74014447 0.91458926
0.66642495 0.30385672 0.40044550
0.23003967 0.06056110 0.14452764
0.13965701 0.80759668 0.50871910
0.57545023 0.53663566 0.81021494
0.54855175 0.21241962 0.56603875
0.63076017 0.83860785 0.64881264
0.16974683 0.63943921 0.56223576
0.58070232 0.21984469 0.55428758
0.06852041 0.52054021 0.69565802
0.37296848 0.77220502 0.68922271
position of ions in cartesian coordinates (Angst):
5.61095048 2.69268842 4.48427385
4.38982162 1.03143457 0.20808975
0.48318826 11.03025049 2.69528785
7.01647436 20.00723048 2.90568588
5.58411798 6.53572704 5.10816943
7.12570343 2.08310477 4.38591466
2.69369713 21.11329376 3.80997379
4.41989830 12.47175853 1.49652227
4.77712083 11.31314364 3.45530971
6.98407876 4.94686990 1.88960763
0.75814734 3.03094768 3.19263371
4.55234816 11.10664799 3.80142487
6.14754319 10.40973276 4.65691904
7.22402383 14.39813414 0.01450811
2.86917974 14.07228168 1.86244994
4.75203169 10.82375104 2.93535320
7.37577720 11.91750047 4.57990074
3.06016925 4.45594659 1.96650850
5.79299003 7.98497223 0.88273698
2.72906777 9.60876990 2.62219389
2.41113372 24.78824391 2.15463125
2.51355404 3.87973172 3.08112280
1.57570754 17.96211957 0.81728221
1.60869933 12.66051242 5.28195622
4.53162308 20.23949579 0.11215572
1.20180727 19.02299382 2.45417854
2.03731552 17.57938117 0.73239942
7.01931239 8.86848609 5.01790270
6.45481220 14.07610594 4.15386811
1.66092068 23.17533878 4.44953766
6.25648343 14.98943253 0.32545386
3.65523701 7.99234849 3.36999886
6.32791196 14.47831689 2.50253466
0.21330224 18.74504688 4.95582080
5.10688103 7.69553606 2.16986600
1.76281700 1.53378253 0.78314181
1.07020563 20.45335504 2.75656058
4.40973266 13.59094205 4.39025498
4.20360692 5.37978178 3.06715455
4.83357826 21.23875013 3.51567564
1.30078693 16.19456532 3.04654756
4.44997995 5.56783059 3.00347931
0.52507875 13.18330547 3.76951342
2.85809476 19.55701878 3.73464285
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
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 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 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 107434. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4318. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1441
Maximum index for augmentation-charges 1111 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1690310E+04 (-0.5843751E+04)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6802.37744892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.70720448
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.02283755
eigenvalues EBANDS = -201.09960064
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1690.31027388 eV
energy without entropy = 1690.33311143 energy(sigma->0) = 1690.31788640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1082742E+04 (-0.1028933E+04)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6802.37744892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.70720448
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01129913
eigenvalues EBANDS = -1283.87524356
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.56876762 eV
energy without entropy = 607.55746850 energy(sigma->0) = 607.56500125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2483397E+03 (-0.2423726E+03)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6802.37744892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.70720448
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00881134
eigenvalues EBANDS = -1532.19486707
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.22903365 eV
energy without entropy = 359.23784499 energy(sigma->0) = 359.23197076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1573372E+02 (-0.1544463E+02)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6802.37744892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.70720448
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.04033242
eigenvalues EBANDS = -1547.97773404
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.49531044 eV
energy without entropy = 343.45497802 energy(sigma->0) = 343.48186630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.6647353E+00 (-0.6529622E+00)
number of electron 168.0000000 magnetization
augmentation part 0.6659671 magnetization
Broyden mixing:
rms(total) = 0.42188E+03 rms(broyden)= 0.42188E+03
rms(prec ) = 0.42189E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6802.37744892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.70720448
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.04056720
eigenvalues EBANDS = -1548.64270416
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.83057511 eV
energy without entropy = 342.79000790 energy(sigma->0) = 342.81705270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1581732E+02 (-0.1533235E+03)
number of electron 167.9999966 magnetization
augmentation part -0.9862295 magnetization
Broyden mixing:
rms(total) = 0.13708E+03 rms(broyden)= 0.13707E+03
rms(prec ) = 0.13739E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7421.26404865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.29190155
PAW double counting = 16564641.45974660-16564232.72938546
entropy T*S EENTRO = -0.00067197
eigenvalues EBANDS = -923.52080591
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.64789765 eV
energy without entropy = 358.64856962 energy(sigma->0) = 358.64812164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1011817E+04 (-0.1471844E+04)
number of electron 168.0000072 magnetization
augmentation part -0.4419930 magnetization
Broyden mixing:
rms(total) = 0.16483E+03 rms(broyden)= 0.16483E+03
rms(prec ) = 0.16596E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
1.1895 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6584.45928070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.36080099
PAW double counting = 14692869.79689666-14692461.00883636
entropy T*S EENTRO = -0.03550494
eigenvalues EBANDS = -2767.23389861
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -653.16866146 eV
energy without entropy = -653.13315653 energy(sigma->0) = -653.15682649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9927398E+03 (-0.1613253E+04)
number of electron 167.9999929 magnetization
augmentation part 0.2973031 magnetization
Broyden mixing:
rms(total) = 0.36486E+02 rms(broyden)= 0.36485E+02
rms(prec ) = 0.38356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
1.1487 0.5056 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7137.77828253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.30589124
PAW double counting = 18372197.24683282-18371786.48787456
entropy T*S EENTRO = -0.01041021
eigenvalues EBANDS = -1212.11619583
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.57112242 eV
energy without entropy = 339.58153263 energy(sigma->0) = 339.57459249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1402891E+03 (-0.4157939E+03)
number of electron 167.9999964 magnetization
augmentation part 2.2473513 magnetization
Broyden mixing:
rms(total) = 0.29006E+02 rms(broyden)= 0.29006E+02
rms(prec ) = 0.29216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
1.2859 0.8209 0.3708 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6716.25637521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.03343494
PAW double counting = 17602888.96845955-17602477.40201148
entropy T*S EENTRO = 0.01584463
eigenvalues EBANDS = -1491.91024536
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 479.86026855 eV
energy without entropy = 479.84442392 energy(sigma->0) = 479.85498701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) :-0.5183204E+02 (-0.1219502E+03)
number of electron 167.9999945 magnetization
augmentation part 0.7580995 magnetization
Broyden mixing:
rms(total) = 0.53582E+02 rms(broyden)= 0.53582E+02
rms(prec ) = 0.53960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
1.3069 0.8045 0.3754 0.3754 0.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7134.76112414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.69674955
PAW double counting = 17476003.27378928-17475594.61092140
entropy T*S EENTRO = 0.02768564
eigenvalues EBANDS = -1132.00911637
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.02822405 eV
energy without entropy = 428.00053841 energy(sigma->0) = 428.01899550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.9895456E+01 (-0.2969559E+02)
number of electron 167.9999963 magnetization
augmentation part -0.2961971 magnetization
Broyden mixing:
rms(total) = 0.65557E+02 rms(broyden)= 0.65557E+02
rms(prec ) = 0.65922E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.3730 1.1696 0.3217 0.3217 0.3682 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7129.92493519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.09539747
PAW double counting = 17618183.41803798-17617775.00164083
entropy T*S EENTRO = -0.01553865
eigenvalues EBANDS = -1146.84971442
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.13276785 eV
energy without entropy = 418.14830649 energy(sigma->0) = 418.13794740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1397185E+03 (-0.1372855E+03)
number of electron 167.9999945 magnetization
augmentation part -0.6203532 magnetization
Broyden mixing:
rms(total) = 0.31988E+02 rms(broyden)= 0.31988E+02
rms(prec ) = 0.33303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
1.2439 1.2439 0.5560 0.5560 0.3833 0.2776 0.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6992.16676600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.07038538
PAW double counting = 17390656.64134199-17390248.30195498
entropy T*S EENTRO = -0.03345338
eigenvalues EBANDS = -1421.20646092
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 278.41425356 eV
energy without entropy = 278.44770695 energy(sigma->0) = 278.42540469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3206917E+02 (-0.6010759E+02)
number of electron 167.9999988 magnetization
augmentation part 2.3550277 magnetization
Broyden mixing:
rms(total) = 0.36634E+02 rms(broyden)= 0.36633E+02
rms(prec ) = 0.37289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
1.2403 1.2403 0.4763 0.4763 0.4025 0.3909 0.2690 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6787.85479170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.38809182
PAW double counting = 15866269.24523333-15865859.81331816
entropy T*S EENTRO = 0.01556468
eigenvalues EBANDS = -1652.04685722
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.34508424 eV
energy without entropy = 246.32951956 energy(sigma->0) = 246.33989601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1763538E+02 (-0.1156856E+02)
number of electron 167.9999965 magnetization
augmentation part 2.8609027 magnetization
Broyden mixing:
rms(total) = 0.41777E+02 rms(broyden)= 0.41777E+02
rms(prec ) = 0.42353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
1.3639 1.3639 0.8403 0.8403 0.3655 0.3655 0.3084 0.3084 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6791.59373057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.05502166
PAW double counting = 16059830.40830294-16059420.62306984
entropy T*S EENTRO = -0.03163348
eigenvalues EBANDS = -1631.64559106
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.98046112 eV
energy without entropy = 264.01209461 energy(sigma->0) = 263.99100562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2641394E+02 (-0.1303407E+02)
number of electron 167.9999951 magnetization
augmentation part 3.6814629 magnetization
Broyden mixing:
rms(total) = 0.56046E+02 rms(broyden)= 0.56045E+02
rms(prec ) = 0.56250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
1.3620 1.3620 0.8111 0.8111 0.3710 0.3710 0.3042 0.3042 0.2232 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6777.11411284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.76974752
PAW double counting = 14527238.35516361-14526828.89455474
entropy T*S EENTRO = 0.01267159
eigenvalues EBANDS = -1668.97355824
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.56651839 eV
energy without entropy = 237.55384680 energy(sigma->0) = 237.56229453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.8855286E+01 (-0.3185996E+01)
number of electron 167.9999962 magnetization
augmentation part 3.8113797 magnetization
Broyden mixing:
rms(total) = 0.54326E+02 rms(broyden)= 0.54326E+02
rms(prec ) = 0.54516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5706
1.3561 1.3561 0.7992 0.7992 0.2637 0.3765 0.3765 0.3060 0.3060 0.2167
0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6779.54861593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.83351138
PAW double counting = 14532688.63315329-14532279.08987524
entropy T*S EENTRO = 0.03239196
eigenvalues EBANDS = -1657.84992221
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.42180475 eV
energy without entropy = 246.38941279 energy(sigma->0) = 246.41100743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.5331708E+01 (-0.2099742E+00)
number of electron 167.9999961 magnetization
augmentation part 3.7721592 magnetization
Broyden mixing:
rms(total) = 0.54892E+02 rms(broyden)= 0.54892E+02
rms(prec ) = 0.55084E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6959
1.4121 1.4121 1.2033 1.2033 0.5356 0.5356 0.3896 0.3896 0.4198 0.3473
0.2511 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6788.29364512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.19686578
PAW double counting = 14476934.43498389-14476524.94859185
entropy T*S EENTRO = 0.05658769
eigenvalues EBANDS = -1644.10384960
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.75351227 eV
energy without entropy = 251.69692458 energy(sigma->0) = 251.73464971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1344298E+03 (-0.6692979E+01)
number of electron 167.9999963 magnetization
augmentation part 4.2664862 magnetization
Broyden mixing:
rms(total) = 0.57117E+02 rms(broyden)= 0.57117E+02
rms(prec ) = 0.57367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
1.0294 1.1107 1.1107 1.1637 1.1637 0.4837 0.4837 0.4856 0.3807 0.3807
0.3326 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6716.96650551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.53892592
PAW double counting = 15397349.92312335-15396939.70931140
entropy T*S EENTRO = -0.04214248
eigenvalues EBANDS = -1846.83152062
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.32373073 eV
energy without entropy = 117.36587322 energy(sigma->0) = 117.33777823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.5508104E+02 (-0.2045434E+01)
number of electron 167.9999963 magnetization
augmentation part 4.1873360 magnetization
Broyden mixing:
rms(total) = 0.49029E+02 rms(broyden)= 0.49029E+02
rms(prec ) = 0.49324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6130
0.9466 1.0947 1.0947 1.1694 1.1694 0.4796 0.4796 0.4885 0.3795 0.3795
0.3310 0.2550 0.2550 0.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6747.51452703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.26375531
PAW double counting = 15091906.17965673-15091495.75386412
entropy T*S EENTRO = -0.02318431
eigenvalues EBANDS = -1762.15822588
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 172.40477219 eV
energy without entropy = 172.42795649 energy(sigma->0) = 172.41250029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2915746E+01 (-0.3108870E+00)
number of electron 167.9999963 magnetization
augmentation part 4.1240988 magnetization
Broyden mixing:
rms(total) = 0.52370E+02 rms(broyden)= 0.52370E+02
rms(prec ) = 0.52628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
2.4003 2.4003 0.8629 0.8629 0.9011 0.9011 0.5022 0.5022 0.6199 0.6199
0.3660 0.3660 0.2956 0.2820 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6753.16853973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.84294144
PAW double counting = 14872288.14207319-14871877.80266720
entropy T*S EENTRO = 0.00107736
eigenvalues EBANDS = -1754.10552810
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.32051845 eV
energy without entropy = 175.31944109 energy(sigma->0) = 175.32015933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.4908546E+03 (-0.5833787E+02)
number of electron 167.9999938 magnetization
augmentation part 5.2781502 magnetization
Broyden mixing:
rms(total) = 0.38694E+02 rms(broyden)= 0.38694E+02
rms(prec ) = 0.39367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
2.4844 2.4844 1.0210 1.0210 0.7654 0.7654 0.5150 0.5150 0.6628 0.6628
0.3576 0.3576 0.2488 0.2873 0.2873 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6453.96724328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.73686540
PAW double counting = 19461706.69163625-19461296.95436982
entropy T*S EENTRO = -0.00094971
eigenvalues EBANDS = -2542.45117941
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.53407908 eV
energy without entropy = -315.53312937 energy(sigma->0) = -315.53376251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2740017E+03 (-0.5357010E+02)
number of electron 167.9999969 magnetization
augmentation part 5.5912013 magnetization
Broyden mixing:
rms(total) = 0.64697E+02 rms(broyden)= 0.64696E+02
rms(prec ) = 0.65265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
2.3276 2.3276 1.0630 1.0630 0.8127 0.8127 0.5215 0.5215 0.5231 0.5231
0.3985 0.3985 0.2935 0.2857 0.2485 0.3566 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6485.18049453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.77461426
PAW double counting = 19989918.97680330-19989511.18891071
entropy T*S EENTRO = 0.03399200
eigenvalues EBANDS = -2791.36290719
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -589.53574139 eV
energy without entropy = -589.56973339 energy(sigma->0) = -589.54707206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1313899E+03 (-0.1044262E+02)
number of electron 167.9999966 magnetization
augmentation part 5.3996111 magnetization
Broyden mixing:
rms(total) = 0.69368E+02 rms(broyden)= 0.69368E+02
rms(prec ) = 0.69920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.3391 2.3391 1.0625 1.0625 0.7885 0.7885 0.5286 0.5286 0.5392 0.5392
0.3480 0.3480 0.3785 0.3785 0.3006 0.2811 0.2486 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6503.32506114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.00388213
PAW double counting = 19212680.41087017-19212272.93065993
entropy T*S EENTRO = 0.02898292
eigenvalues EBANDS = -2640.74499665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.14582101 eV
energy without entropy = -458.17480393 energy(sigma->0) = -458.15548198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1218826E+04 (-0.1305869E+03)
number of electron 167.9999944 magnetization
augmentation part 5.7909379 magnetization
Broyden mixing:
rms(total) = 0.68490E+02 rms(broyden)= 0.68489E+02
rms(prec ) = 0.69069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
2.3415 2.3415 1.0696 1.0696 0.7841 0.7841 0.5298 0.5298 0.5304 0.5304
0.3627 0.3627 0.3828 0.3828 0.3016 0.2805 0.2486 0.1798 0.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6514.34639911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.38692171
PAW double counting = 18820400.88632751-18819995.40319703
entropy T*S EENTRO = -0.02703895
eigenvalues EBANDS = -3847.88003440
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1676.97225877 eV
energy without entropy = -1676.94521982 energy(sigma->0) = -1676.96324579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1129841E+04 (-0.7312669E+02)
number of electron 167.9999955 magnetization
augmentation part 5.4223254 magnetization
Broyden mixing:
rms(total) = 0.70271E+02 rms(broyden)= 0.70270E+02
rms(prec ) = 0.70841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
2.3198 2.3198 1.0371 1.0371 0.8185 0.8185 0.5333 0.5333 0.5272 0.5272
0.3809 0.3809 0.3296 0.3296 0.2979 0.2824 0.2486 0.2275 0.2275 0.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6514.65433442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.69267199
PAW double counting = 18839185.74524255-18838779.02947964
entropy T*S EENTRO = -0.02785029
eigenvalues EBANDS = -2719.26861644
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -547.13120477 eV
energy without entropy = -547.10335448 energy(sigma->0) = -547.12192134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.7619538E+04 (-0.1372692E+04)
number of electron 167.9999919 magnetization
augmentation part 6.1960720 magnetization
Broyden mixing:
rms(total) = 0.74064E+02 rms(broyden)= 0.74064E+02
rms(prec ) = 0.74642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.3304 2.3304 1.0624 1.0624 0.8067 0.8067 0.5478 0.5478 0.5146 0.5146
0.3813 0.3813 0.3978 0.3978 0.2966 0.2828 0.2487 0.2047 0.2047 0.0874
0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6518.32571036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.50007912
PAW double counting = 18551055.79038906-18550652.59969423
entropy T*S EENTRO = -0.05524609
eigenvalues EBANDS = -10331.39060536
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8166.66962636 eV
energy without entropy = -8166.61438028 energy(sigma->0) = -8166.65121100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.3512205E+04 (-0.7725515E+02)
number of electron 167.9999931 magnetization
augmentation part 6.0381344 magnetization
Broyden mixing:
rms(total) = 0.73184E+02 rms(broyden)= 0.73184E+02
rms(prec ) = 0.73761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.3306 2.3306 1.0602 1.0602 0.8090 0.8090 0.5483 0.5483 0.5137 0.5137
0.3969 0.3969 0.3805 0.3805 0.2966 0.2828 0.2487 0.2089 0.2089 0.0917
0.0917 0.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6525.22645604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.66599134
PAW double counting = 18294610.01217814-18294206.16441419
entropy T*S EENTRO = -0.02418758
eigenvalues EBANDS = -6813.13912318
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4654.46485003 eV
energy without entropy = -4654.44066245 energy(sigma->0) = -4654.45678750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.2922077E+04 (-0.3028295E+02)
number of electron 167.9999925 magnetization
augmentation part 6.0869527 magnetization
Broyden mixing:
rms(total) = 0.75317E+02 rms(broyden)= 0.75317E+02
rms(prec ) = 0.75892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.3958 2.3958 1.0314 1.0314 0.8071 0.8071 0.5457 0.5457 0.5294 0.5294
0.2898 0.4196 0.4196 0.3683 0.3683 0.2936 0.2848 0.2486 0.2188 0.2188
0.1610 0.1610 0.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6524.90981658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.61779783
PAW double counting = 18258996.49167273-18258593.52558353
entropy T*S EENTRO = -0.01461296
eigenvalues EBANDS = -9734.61291074
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7576.54229175 eV
energy without entropy = -7576.52767880 energy(sigma->0) = -7576.53742077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7641822E+04 (-0.1400292E+04)
number of electron 167.9999941 magnetization
augmentation part 6.1025582 magnetization
Broyden mixing:
rms(total) = 0.74371E+02 rms(broyden)= 0.74366E+02
rms(prec ) = 0.74827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
2.3320 2.3320 1.0518 1.0518 0.8049 0.8049 0.5437 0.5437 0.5169 0.5169
0.3482 0.4205 0.4205 0.3759 0.3759 0.2956 0.2835 0.2487 0.2454 0.2454
0.1663 0.0664 0.1224 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6517.88474987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.65706923
PAW double counting = 18660686.91908200-18660279.46045126
entropy T*S EENTRO = -0.00957401
eigenvalues EBANDS = -2104.35243232
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.28010527 eV
energy without entropy = 65.28967927 energy(sigma->0) = 65.28329660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7661475E+02 (-0.5710136E+04)
number of electron 168.0000071 magnetization
augmentation part 3.6079216 magnetization
Broyden mixing:
rms(total) = 0.48823E+02 rms(broyden)= 0.48818E+02
rms(prec ) = 0.49307E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
2.3509 2.3509 1.0640 1.0640 0.7810 0.7810 0.5486 0.5486 0.3575 0.5308
0.5308 0.4062 0.4062 0.3841 0.3841 0.2936 0.2848 0.2486 0.2282 0.2282
0.1869 0.1869 0.0664 0.0921 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6533.87816461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.87049929
PAW double counting = 18480879.26830336-18480463.58535666
entropy T*S EENTRO = 0.00756929
eigenvalues EBANDS = -2021.19915385
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.89485831 eV
energy without entropy = 141.88728902 energy(sigma->0) = 141.89233521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.2326073E+04 (-0.2347014E+04)
number of electron 167.9998037 magnetization
augmentation part 2.7933767 magnetization
Broyden mixing:
rms(total) = 0.12209E+03 rms(broyden)= 0.12209E+03
rms(prec ) = 0.12231E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5609
2.4442 2.4442 1.0493 1.0493 0.7506 0.7506 0.5649 0.5649 0.5433 0.5433
0.3351 0.4068 0.4068 0.3755 0.3755 0.3194 0.2785 0.2785 0.2482 0.2201
0.2201 0.0664 0.0172 0.1284 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6538.35245524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.77854632
PAW double counting = 18486113.60248122-18485687.10110244
entropy T*S EENTRO = -0.01594306
eigenvalues EBANDS = -4353.50060551
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2184.17791721 eV
energy without entropy = -2184.16197415 energy(sigma->0) = -2184.17260286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1364
total energy-change (2. order) : 0.1617372E+04 (-0.8250987E+03)
number of electron 167.9999860 magnetization
augmentation part 4.9350406 magnetization
Broyden mixing:
rms(total) = 0.71777E+02 rms(broyden)= 0.71776E+02
rms(prec ) = 0.72313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5377
2.2365 2.2365 1.0398 1.0398 0.7168 0.7168 0.5872 0.5872 0.3903 0.5294
0.5294 0.4806 0.4806 0.3748 0.3748 0.2634 0.2634 0.2944 0.2836 0.2488
0.2335 0.2335 0.0665 0.1235 0.1235 0.0242 0.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6548.63097939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.87145743
PAW double counting = 17916885.98580503-17916479.62925926
entropy T*S EENTRO = 0.02257602
eigenvalues EBANDS = -2704.83697204
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -566.80621072 eV
energy without entropy = -566.82878674 energy(sigma->0) = -566.81373606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) : 0.2273246E+03 (-0.6667465E+02)
number of electron 167.9999971 magnetization
augmentation part 5.2256617 magnetization
Broyden mixing:
rms(total) = 0.59502E+02 rms(broyden)= 0.59501E+02
rms(prec ) = 0.60101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5352
1.9974 1.9974 1.0996 1.0996 0.8712 0.8712 0.6695 0.6695 0.4346 0.5454
0.5454 0.4871 0.4871 0.3677 0.3677 0.3079 0.2820 0.2820 0.2484 0.2838
0.2838 0.1794 0.1794 0.1436 0.1436 0.0665 0.0502 0.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6569.52752740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.03359971
PAW double counting = 17023827.76472858-17023421.06074683
entropy T*S EENTRO = -0.02278660
eigenvalues EBANDS = -2455.08006614
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.48163719 eV
energy without entropy = -339.45885059 energy(sigma->0) = -339.47404166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2284538E+03 (-0.6949597E+02)
number of electron 167.9999942 magnetization
augmentation part 5.3182836 magnetization
Broyden mixing:
rms(total) = 0.59670E+02 rms(broyden)= 0.59669E+02
rms(prec ) = 0.60197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
2.0108 2.0108 1.1455 1.1455 0.8489 0.8489 0.7159 0.7159 0.4405 0.5496
0.5496 0.4987 0.4987 0.3657 0.3657 0.2921 0.2921 0.2954 0.2855 0.2786
0.2786 0.2486 0.1845 0.1845 0.0665 0.1317 0.1317 0.0252 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6614.41696047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.02421637
PAW double counting = 16281746.85121225-16281341.19787068
entropy T*S EENTRO = -0.04793002
eigenvalues EBANDS = -2638.55926107
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -567.93543213 eV
energy without entropy = -567.88750211 energy(sigma->0) = -567.91945546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.3258048E+03 (-0.5967859E+02)
number of electron 167.9999955 magnetization
augmentation part 4.9978065 magnetization
Broyden mixing:
rms(total) = 0.60333E+02 rms(broyden)= 0.60333E+02
rms(prec ) = 0.60869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
2.2566 2.2566 1.3171 1.3171 0.7704 0.7704 0.7815 0.7815 0.4458 0.5796
0.5796 0.5261 0.5261 0.4122 0.4122 0.3713 0.3713 0.2999 0.2999 0.3007
0.2484 0.2805 0.2805 0.1998 0.1998 0.1349 0.1349 0.0665 0.0252 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6632.70201902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.55685429
PAW double counting = 16284022.41767876-16283616.24428178
entropy T*S EENTRO = 0.00482278
eigenvalues EBANDS = -2296.57487988
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.13066336 eV
energy without entropy = -242.13548614 energy(sigma->0) = -242.13227095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.8129569E+02 (-0.6213649E+02)
number of electron 167.9999940 magnetization
augmentation part 4.3410587 magnetization
Broyden mixing:
rms(total) = 0.67870E+02 rms(broyden)= 0.67864E+02
rms(prec ) = 0.68355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5529
2.2549 2.2549 1.3347 1.3347 0.7738 0.7738 0.7940 0.7940 0.4460 0.5739
0.5739 0.5305 0.5305 0.4114 0.4114 0.3725 0.3725 0.2974 0.2974 0.2948
0.2800 0.2482 0.2647 0.2011 0.2011 0.0665 0.1352 0.1352 0.0252 0.0492
0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6722.99824953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.97707302
PAW double counting = 15387705.96349553-15387298.77160727
entropy T*S EENTRO = 0.00123509
eigenvalues EBANDS = -2132.41807847
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.83497014 eV
energy without entropy = -160.83620523 energy(sigma->0) = -160.83538183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.3095234E+02 (-0.1451235E+03)
number of electron 167.9999997 magnetization
augmentation part 4.4308367 magnetization
Broyden mixing:
rms(total) = 0.60718E+02 rms(broyden)= 0.60712E+02
rms(prec ) = 0.61179E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
2.2897 2.2897 1.4475 1.4475 0.8929 0.8929 0.7801 0.7801 0.6312 0.6312
0.4463 0.5290 0.5290 0.5029 0.5029 0.4236 0.3667 0.3667 0.2915 0.2915
0.2880 0.2880 0.2486 0.2529 0.2529 0.1991 0.1991 0.0665 0.0252 0.1352
0.1352 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6745.98704760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.47103553
PAW double counting = 15429345.58977418-15428940.35473006
entropy T*S EENTRO = -0.03818574
eigenvalues EBANDS = -2078.97463727
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.88262948 eV
energy without entropy = -129.84444373 energy(sigma->0) = -129.86990090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.5595406E+03 (-0.8496345E+03)
number of electron 167.9999985 magnetization
augmentation part 1.7802596 magnetization
Broyden mixing:
rms(total) = 0.61801E+02 rms(broyden)= 0.61800E+02
rms(prec ) = 0.62054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
2.1756 2.1756 1.5005 1.5005 0.9437 0.9437 0.8219 0.8219 0.4462 0.6266
0.6266 0.5215 0.5215 0.4951 0.4951 0.3560 0.3560 0.3605 0.3605 0.2871
0.2871 0.2884 0.2884 0.2486 0.2480 0.2480 0.1994 0.1994 0.0665 0.0252
0.1352 0.1352 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6824.49341355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.07596841
PAW double counting = 15371121.74713451-15370714.42394023
entropy T*S EENTRO = -0.05371346
eigenvalues EBANDS = -1447.60525163
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.65794554 eV
energy without entropy = 429.71165900 energy(sigma->0) = 429.67585003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.1811813E+04 (-0.1633014E+04)
number of electron 167.9997936 magnetization
augmentation part 2.7574352 magnetization
Broyden mixing:
rms(total) = 0.68599E+02 rms(broyden)= 0.68597E+02
rms(prec ) = 0.68995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
2.1517 2.1517 1.5099 1.5099 0.9432 0.9432 0.8325 0.8325 0.6264 0.6264
0.4461 0.5190 0.5190 0.4971 0.4971 0.3550 0.3550 0.3595 0.3595 0.2869
0.2869 0.2884 0.2884 0.2486 0.2458 0.2458 0.1994 0.1994 0.0665 0.1352
0.1352 0.0252 0.0460 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6841.69772190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.18631403
PAW double counting = 15264203.79199292-15263801.98677346
entropy T*S EENTRO = 0.02527226
eigenvalues EBANDS = -3235.88535848
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1382.15511314 eV
energy without entropy = -1382.18038540 energy(sigma->0) = -1382.16353723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1537608E+05 (-0.2070734E+04)
number of electron 168.0022150 magnetization
augmentation part 4.0342256 magnetization
Broyden mixing:
rms(total) = 0.60597E+02 rms(broyden)= 0.60592E+02
rms(prec ) = 0.61040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
2.1269 2.1269 1.5353 1.5353 0.9454 0.9454 0.8466 0.8466 0.6429 0.6429
0.4464 0.5155 0.5155 0.4948 0.4948 0.3566 0.3566 0.3724 0.3724 0.2883
0.2883 0.2885 0.2885 0.2486 0.2349 0.2349 0.1990 0.1990 0.0665 0.0252
0.1352 0.1352 0.0967 0.0967 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6853.63587492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.86037912
PAW double counting = 15236949.63602047-15236552.19277967
entropy T*S EENTRO = -0.04248608
eigenvalues EBANDS = -18596.26945890
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16758.23303849 eV
energy without entropy = -16758.19055241 energy(sigma->0) = -16758.21887647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.1710176E+05 (-0.1715779E+04)
number of electron 168.0066886 magnetization
augmentation part 3.3803653 magnetization
Broyden mixing:
rms(total) = 0.60258E+02 rms(broyden)= 0.60257E+02
rms(prec ) = 0.60579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5359
1.9880 1.9880 1.5702 1.5702 0.9931 0.9931 0.8087 0.8087 0.6707 0.6707
0.4464 0.5106 0.5106 0.4979 0.4979 0.4474 0.4474 0.3629 0.3629 0.2903
0.2903 0.2883 0.2883 0.2487 0.2340 0.2340 0.1988 0.1988 0.0665 0.1771
0.1771 0.0252 0.1352 0.1352 0.0492 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6865.09435642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.80972193
PAW double counting = 15075299.43927023-15074895.52309146
entropy T*S EENTRO = -0.04781996
eigenvalues EBANDS = -1489.46337083
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.53151498 eV
energy without entropy = 343.57933494 energy(sigma->0) = 343.54745497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1420609E+03 (-0.3527103E+02)
number of electron 167.9997725 magnetization
augmentation part 3.1398594 magnetization
Broyden mixing:
rms(total) = 0.63080E+02 rms(broyden)= 0.63079E+02
rms(prec ) = 0.63436E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5336
2.0738 2.0738 1.5560 1.5560 1.0332 1.0332 0.7951 0.7951 0.6862 0.6862
0.4463 0.5040 0.5040 0.4509 0.4509 0.4175 0.4175 0.3595 0.3595 0.2863
0.2863 0.2789 0.2789 0.2887 0.2887 0.2486 0.2536 0.2536 0.1993 0.1993
0.0665 0.0252 0.1352 0.1352 0.0492 0.1350 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6876.07339928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.58619572
PAW double counting = 14998907.92135428-14998505.03910236
entropy T*S EENTRO = -0.00588436
eigenvalues EBANDS = -1619.32975046
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 201.47057502 eV
energy without entropy = 201.47645938 energy(sigma->0) = 201.47253647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.5570167E+02 (-0.2630787E+03)
number of electron 168.0043730 magnetization
augmentation part 2.8638258 magnetization
Broyden mixing:
rms(total) = 0.66592E+02 rms(broyden)= 0.66591E+02
rms(prec ) = 0.66970E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
2.0814 2.0814 1.5575 1.5575 1.0269 1.0269 0.7961 0.7961 0.6912 0.6912
0.4463 0.5080 0.5080 0.4732 0.4732 0.4191 0.4191 0.3699 0.3699 0.2891
0.2891 0.2890 0.2890 0.2857 0.2857 0.2486 0.1992 0.1992 0.1103 0.2036
0.2036 0.0665 0.0252 0.1352 0.1352 0.0492 0.1542 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6881.18638733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.78238623
PAW double counting = 15138191.16230415-15137788.15366733
entropy T*S EENTRO = -0.05915996
eigenvalues EBANDS = -1670.18773529
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.76890194 eV
energy without entropy = 145.82806191 energy(sigma->0) = 145.78862193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1680023E+02 (-0.1631102E+03)
number of electron 168.0011576 magnetization
augmentation part 2.1652407 magnetization
Broyden mixing:
rms(total) = 0.64106E+02 rms(broyden)= 0.64104E+02
rms(prec ) = 0.64523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5140
2.1164 2.1164 1.5528 1.5528 1.0267 1.0267 0.7780 0.7780 0.6928 0.6928
0.4463 0.5094 0.5094 0.4733 0.4733 0.4167 0.4167 0.3635 0.3635 0.2922
0.2922 0.2891 0.2891 0.2712 0.2712 0.2486 0.1279 0.1279 0.1992 0.1992
0.2003 0.2003 0.0665 0.0252 0.1352 0.1352 0.0492 0.1606 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6880.53281692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.30742029
PAW double counting = 15118644.53782147-15118242.08414141
entropy T*S EENTRO = 0.01053195
eigenvalues EBANDS = -1687.68130664
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.96867023 eV
energy without entropy = 128.95813827 energy(sigma->0) = 128.96515957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.1103709E+02 (-0.1115013E+01)
number of electron 168.0001417 magnetization
augmentation part 2.1591354 magnetization
Broyden mixing:
rms(total) = 0.64629E+02 rms(broyden)= 0.64629E+02
rms(prec ) = 0.65048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5026
2.0460 2.0460 1.5590 1.5590 1.0615 1.0615 0.6870 0.6870 0.7552 0.7552
0.4463 0.5139 0.5139 0.4420 0.4420 0.4301 0.4301 0.3622 0.3622 0.2957
0.2957 0.2896 0.2896 0.2894 0.2894 0.2485 0.1391 0.1506 0.1506 0.1987
0.1987 0.0665 0.0252 0.1857 0.1857 0.1799 0.0492 0.1352 0.1352 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6880.44161865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.82059669
PAW double counting = 15120254.98051261-15119852.54566783
entropy T*S EENTRO = 0.00307500
eigenvalues EBANDS = -1698.29647664
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.93158267 eV
energy without entropy = 117.92850767 energy(sigma->0) = 117.93055767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.7848348E+04 (-0.6566756E+04)
number of electron 168.1829767 magnetization
augmentation part 0.5313107 magnetization
Broyden mixing:
rms(total) = 0.11081E+03 rms(broyden)= 0.11076E+03
rms(prec ) = 0.11113E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
2.0571 2.0571 1.5556 1.5556 1.0641 1.0641 0.7585 0.7585 0.6869 0.6869
0.4462 0.5142 0.5142 0.4488 0.4488 0.4365 0.4365 0.3587 0.3587 0.2968
0.2968 0.2890 0.2890 0.2834 0.2834 0.2485 0.1986 0.1986 0.1667 0.1667
0.1233 0.1804 0.1804 0.0665 0.1352 0.1352 0.0252 0.0066 0.0492 0.1578
0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6894.82814776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.58193386
PAW double counting = 15109579.15575988-15109177.89927372
entropy T*S EENTRO = 0.01170439
eigenvalues EBANDS = -9531.84961269
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7730.41647456 eV
energy without entropy = -7730.42817895 energy(sigma->0) = -7730.42037602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.6130245E+04 (-0.2210570E+05)
number of electron 171.9390126 magnetization
augmentation part 1.4889636 magnetization
Broyden mixing:
rms(total) = 0.12207E+03 rms(broyden)= 0.12204E+03
rms(prec ) = 0.12229E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4799
2.0705 2.0705 1.5567 1.5567 1.0646 1.0646 0.7441 0.7441 0.6887 0.6887
0.4462 0.5144 0.5144 0.4505 0.4505 0.4394 0.4394 0.3591 0.3591 0.2963
0.2963 0.2891 0.2891 0.2869 0.2869 0.2485 0.1986 0.1986 0.1567 0.1567
0.1814 0.1814 0.1087 0.1352 0.1352 0.0665 0.0252 0.0245 0.0049 0.0492
0.1659 0.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6899.45933070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.67115697
PAW double counting = 15110018.64053735-15109615.78424309
entropy T*S EENTRO = -0.00244066
eigenvalues EBANDS = -15667.13795102
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13860.66110966 eV
energy without entropy = -13860.65866900 energy(sigma->0) = -13860.66029611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1329945E+05 (-0.3240135E+03)
number of electron 181.4893164 magnetization
augmentation part 5.2394001 magnetization
Broyden mixing:
rms(total) = 0.93592E+02 rms(broyden)= 0.93569E+02
rms(prec ) = 0.94212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4693
2.0628 2.0628 1.5558 1.5558 1.0658 1.0658 0.6884 0.6884 0.7451 0.7451
0.4462 0.5147 0.5147 0.4506 0.4506 0.4438 0.4438 0.3588 0.3588 0.2959
0.2959 0.2890 0.2890 0.2848 0.2848 0.2485 0.1986 0.1986 0.1676 0.1676
0.1779 0.1779 0.1730 0.1352 0.1352 0.0828 0.0665 0.0516 0.0252 0.0492
0.0092 0.0092 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6899.07270676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.46352421
PAW double counting = 15290788.81949564-15290386.47984298
entropy T*S EENTRO = 0.01983554
eigenvalues EBANDS = -2369.37063557
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -561.20916844 eV
energy without entropy = -561.22900397 energy(sigma->0) = -561.21578028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1853819E+01 ( 0.8516158E+02)
number of electron 180.8239419 magnetization
augmentation part 3.5268696 magnetization
Broyden mixing:
rms(total) = 0.75944E+02 rms(broyden)= 0.75941E+02
rms(prec ) = 0.76631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4598
2.0471 2.0471 1.5574 1.5574 1.0591 1.0591 0.7592 0.7592 0.6880 0.6880
0.4462 0.5136 0.5136 0.4511 0.4511 0.4578 0.4578 0.3637 0.3637 0.2949
0.2949 0.2890 0.2890 0.2729 0.2729 0.2485 0.1988 0.1988 0.1906 0.1461
0.1461 0.1747 0.1747 0.1014 0.1014 0.1352 0.1352 0.0665 0.1399 0.0252
0.0492 0.0172 0.0172 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6905.19144517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.04321026
PAW double counting = 15287310.64272372-15286908.52102534
entropy T*S EENTRO = -0.04765645
eigenvalues EBANDS = -2385.69231798
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -559.35534947 eV
energy without entropy = -559.30769303 energy(sigma->0) = -559.33946399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1216507E+10 (-0.9931840E+09)
number of electron 177.6086156 magnetization
augmentation part -4.6502894 magnetization
Broyden mixing:
rms(total) = 0.61160E+03 rms(broyden)= 0.61159E+03
rms(prec ) = 0.61166E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3976
1.9066 1.4791 1.4791 0.9445 0.9445 0.4866 0.6758 0.6758 0.6535 0.6535
0.3708 0.4907 0.4907 0.4779 0.4779 0.2905 0.2905 0.3082 0.3082 0.3000
0.3000 0.2694 0.1867 0.1867 0.1666 0.1666 0.1605 0.1372 0.1372 0.0681
0.0784 0.0784 0.0876 0.0380 0.0271 0.0102 0.0102 0.0100 0.0482 0.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6905.92735611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.14465931
PAW double counting = 15293399.90381304-15292992.82062454
entropy T*S EENTRO = -0.01239426
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1216505E+10 (-0.1858285E+04)
number of electron 176.7241955 magnetization
augmentation part 0.9764404 magnetization
Broyden mixing:
rms(total) = 0.70651E+02 rms(broyden)= 0.70649E+02
rms(prec ) = 0.71365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3960
1.8106 1.5851 1.5851 0.9289 0.9289 0.5085 0.6614 0.6614 0.6398 0.6398
0.3914 0.4859 0.4859 0.5133 0.5133 0.3384 0.3384 0.2968 0.2968 0.2769
0.2769 0.2770 0.1823 0.1823 0.1705 0.1705 0.1420 0.1420 0.1538 0.1538
0.0885 0.0885 0.0706 0.0561 0.0884 0.0228 0.0079 0.0126 0.0126 0.0332
0.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7044.97000902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.25223147
PAW double counting = 13935331.50655186-13934930.56927340
entropy T*S EENTRO = 0.00877771
eigenvalues EBANDS = -4033.56444274
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2355.92500264 eV
energy without entropy = -2355.93378035 energy(sigma->0) = -2355.92792854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1292
total energy-change (2. order) : 0.7461532E+03 (-0.2144645E+03)
number of electron 179.2802290 magnetization
augmentation part 0.7919091 magnetization
Broyden mixing:
rms(total) = 0.73946E+02 rms(broyden)= 0.73945E+02
rms(prec ) = 0.74245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3998
1.7577 1.6977 1.6977 0.8603 0.8603 0.6872 0.6872 0.5052 0.6555 0.6555
0.3752 0.5363 0.5363 0.4812 0.4812 0.3054 0.3054 0.3115 0.3115 0.3264
0.3264 0.2478 0.2478 0.2758 0.2480 0.2480 0.1394 0.1394 0.1413 0.1413
0.1112 0.1112 0.0646 0.0646 0.0700 0.0700 0.0257 0.0048 0.0141 0.0141
0.0179 0.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7046.11553877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.23303313
PAW double counting = 10580005.60363093-10579602.34286459
entropy T*S EENTRO = -0.03236456
eigenvalues EBANDS = -3282.52881992
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1609.77176229 eV
energy without entropy = -1609.73939772 energy(sigma->0) = -1609.76097410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.8576271E+03 (-0.2239912E+03)
number of electron 181.7069455 magnetization
augmentation part -0.5099282 magnetization
Broyden mixing:
rms(total) = 0.17121E+03 rms(broyden)= 0.17121E+03
rms(prec ) = 0.17142E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3952
1.8062 1.6932 1.6932 0.8507 0.8507 0.6904 0.6904 0.4994 0.6582 0.6582
0.4172 0.5398 0.5398 0.4762 0.4762 0.2670 0.2670 0.3023 0.3023 0.3144
0.3144 0.3258 0.3258 0.2733 0.2516 0.2516 0.1527 0.1527 0.1402 0.1402
0.1163 0.1163 0.0871 0.0871 0.0726 0.0571 0.0174 0.0174 0.0110 0.0110
0.0232 0.0232 0.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7174.37646197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.69389229
PAW double counting = 9034101.02407490 -9033698.79286790
entropy T*S EENTRO = 0.01793402
eigenvalues EBANDS = -4022.37661309
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2467.39888025 eV
energy without entropy = -2467.41681427 energy(sigma->0) = -2467.40485826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.2754552E+05 (-0.4679061E+04)
number of electron 177.1868956 magnetization
augmentation part -0.4196912 magnetization
Broyden mixing:
rms(total) = 0.17043E+03 rms(broyden)= 0.17042E+03
rms(prec ) = 0.17059E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3861
1.8108 1.7056 1.7056 0.8423 0.8423 0.6762 0.6762 0.6611 0.6611 0.4976
0.4016 0.5349 0.5349 0.4730 0.4730 0.2706 0.2706 0.3038 0.3038 0.3178
0.3178 0.3253 0.3253 0.2708 0.2522 0.2522 0.1588 0.1588 0.0813 0.1398
0.1398 0.1164 0.1164 0.0848 0.0848 0.0355 0.0355 0.0091 0.0091 0.0116
0.0116 0.0271 0.0271 0.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7141.25043731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.35181913
PAW double counting = 9214520.96554277 -9214118.65857742
entropy T*S EENTRO = -0.00116530
eigenvalues EBANDS = -31605.74131959
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30012.92297624 eV
energy without entropy = -30012.92181094 energy(sigma->0) = -30012.92258781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.1838837E+05 (-0.5003040E+03)
number of electron 173.7614314 magnetization
augmentation part 1.3774304 magnetization
Broyden mixing:
rms(total) = 0.19899E+03 rms(broyden)= 0.19899E+03
rms(prec ) = 0.19920E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3455
1.9594 1.0312 1.0312 0.8873 0.8873 0.6555 0.6555 0.5735 0.5735 0.3391
0.3539 0.3539 0.4945 0.3225 0.3225 0.3144 0.3144 0.3484 0.3398 0.2682
0.2682 0.1817 0.1817 0.1455 0.1248 0.1248 0.1045 0.1045 0.0801 0.0801
0.0738 0.0738 0.0888 0.0234 0.0234 0.0051 0.0051 0.0280 0.0280 0.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7100.48492836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.20827779
PAW double counting = 9211612.33345247 -9211209.53718562
entropy T*S EENTRO = 0.00980060
eigenvalues EBANDS = -13246.49434324
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11624.55376487 eV
energy without entropy = -11624.56356548 energy(sigma->0) = -11624.55703174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.9164123E+04 (-0.3440401E+03)
number of electron 169.1312587 magnetization
augmentation part -2.3376570 magnetization
Broyden mixing:
rms(total) = 0.21519E+03 rms(broyden)= 0.21519E+03
rms(prec ) = 0.21535E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3372
1.9680 1.0180 1.0180 0.9025 0.9025 0.5714 0.5714 0.6125 0.6125 0.3608
0.3608 0.5006 0.3522 0.3522 0.4054 0.3149 0.3149 0.1730 0.1730 0.2716
0.2352 0.2352 0.1816 0.1816 0.1888 0.1427 0.1427 0.0857 0.0942 0.0942
0.1044 0.1044 0.0887 0.0364 0.0240 0.0240 0.0458 0.0247 0.0247 0.0046
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7477.87275978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.15193051
PAW double counting = 8427357.93051557 -8426957.60275649
entropy T*S EENTRO = 0.02608114
eigenvalues EBANDS = -3713.47532250
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2460.43115007 eV
energy without entropy = -2460.45723121 energy(sigma->0) = -2460.43984379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.4434649E+04 (-0.3942690E+03)
number of electron 172.9059153 magnetization
augmentation part -1.4895834 magnetization
Broyden mixing:
rms(total) = 0.41637E+03 rms(broyden)= 0.41637E+03
rms(prec ) = 0.41646E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3247
2.0952 1.0023 1.0023 0.7451 0.7451 0.6256 0.6256 0.5360 0.5360 0.3664
0.3664 0.3340 0.3340 0.3899 0.3899 0.3129 0.3129 0.3241 0.2968 0.2968
0.1759 0.1845 0.1845 0.1375 0.1375 0.1533 0.1533 0.0982 0.0728 0.1178
0.1178 0.0815 0.0815 0.0958 0.0862 0.0500 0.0162 0.0162 0.0141 0.0141
0.0062 0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7443.59570939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.97656771
PAW double counting = 8773944.33841573 -8773543.68858942
entropy T*S EENTRO = -0.00393457
eigenvalues EBANDS = -8171.51849384
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6895.08058229 eV
energy without entropy = -6895.07664772 energy(sigma->0) = -6895.07927077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1276
total energy-change (2. order) :-0.1372582E+04 (-0.1579936E+04)
number of electron 165.6849744 magnetization
augmentation part -1.7834938 magnetization
Broyden mixing:
rms(total) = 0.33322E+03 rms(broyden)= 0.33322E+03
rms(prec ) = 0.33330E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3159
2.0995 0.9483 0.9483 0.7311 0.7311 0.6459 0.6459 0.5354 0.5354 0.3619
0.3619 0.3340 0.3340 0.3924 0.3924 0.1938 0.3245 0.3245 0.3151 0.2911
0.2911 0.1386 0.1386 0.1827 0.1827 0.1562 0.1562 0.0910 0.0680 0.1420
0.0796 0.0796 0.0971 0.0971 0.0798 0.0544 0.0221 0.0201 0.0201 0.0184
0.0184 0.0011 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7438.76342708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.41131572
PAW double counting = 8743518.34805386 -8743117.54924703
entropy T*S EENTRO = -0.00195898
eigenvalues EBANDS = -9556.51863668
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8267.66273869 eV
energy without entropy = -8267.66077972 energy(sigma->0) = -8267.66208570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.1508110E+05 (-0.2170636E+04)
number of electron 159.5241353 magnetization
augmentation part -3.1312981 magnetization
Broyden mixing:
rms(total) = 0.26699E+03 rms(broyden)= 0.26699E+03
rms(prec ) = 0.26706E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3084
2.0769 0.9168 0.9168 0.7439 0.7439 0.6534 0.6534 0.5372 0.5372 0.3599
0.3599 0.3298 0.3298 0.3894 0.3894 0.2080 0.3234 0.3234 0.3151 0.2879
0.2879 0.1441 0.1441 0.1802 0.1802 0.1576 0.1576 0.0913 0.1413 0.0647
0.0824 0.0824 0.0980 0.0980 0.0699 0.0560 0.0327 0.0278 0.0278 0.0169
0.0169 0.0047 0.0097 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7432.04194991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.26184491
PAW double counting = 8716528.85348140 -8716127.82676587
entropy T*S EENTRO = -0.02973944
eigenvalues EBANDS = -24629.39186665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23348.76383408 eV
energy without entropy = -23348.73409464 energy(sigma->0) = -23348.75392093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) :-0.8513248E+04 (-0.3116042E+04)
number of electron 163.0471862 magnetization
augmentation part -2.7848172 magnetization
Broyden mixing:
rms(total) = 0.31528E+03 rms(broyden)= 0.31528E+03
rms(prec ) = 0.31539E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2650
2.0769 1.4201 0.6168 0.6168 0.4912 0.4912 0.4658 0.3504 0.3504 0.2900
0.2900 0.2698 0.2698 0.2665 0.2665 0.2063 0.1909 0.1909 0.1625 0.1625
0.1384 0.1384 0.0910 0.0957 0.0957 0.0697 0.0697 0.0661 0.0661 0.0680
0.0680 0.0579 0.0309 0.0194 0.0194 0.0230 0.0230 0.0053 0.0053 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7435.32764555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.85889673
PAW double counting = 8709469.84411865 -8709068.88071928
entropy T*S EENTRO = -0.01725000
eigenvalues EBANDS = -33127.90081036
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31862.01224833 eV
energy without entropy = -31861.99499833 energy(sigma->0) = -31862.00649833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.6194924E+04 (-0.4312130E+04)
number of electron 165.1706417 magnetization
augmentation part 1.7626466 magnetization
Broyden mixing:
rms(total) = 0.25707E+03 rms(broyden)= 0.25707E+03
rms(prec ) = 0.25734E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2636
2.0573 1.4166 0.6188 0.6188 0.5154 0.5154 0.4353 0.3381 0.3381 0.3078
0.3078 0.2873 0.2587 0.2587 0.2195 0.2195 0.1736 0.1736 0.2227 0.2227
0.1679 0.1679 0.0956 0.1060 0.1060 0.0706 0.0668 0.0966 0.0675 0.0675
0.0587 0.0502 0.0502 0.0225 0.0225 0.0228 0.0228 0.0321 0.0043 0.0043
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7004.18090864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.06316596
PAW double counting = 12842934.88038868-12842527.35572255
entropy T*S EENTRO = -0.00146517
eigenvalues EBANDS = -39737.75331836
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38056.93669859 eV
energy without entropy = -38056.93523342 energy(sigma->0) = -38056.93621020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.2804971E+05 (-0.2003779E+05)
number of electron 154.9894087 magnetization
augmentation part 0.5231153 magnetization
Broyden mixing:
rms(total) = 0.26370E+03 rms(broyden)= 0.26369E+03
rms(prec ) = 0.26387E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2602
2.0102 1.4152 0.6251 0.6251 0.5113 0.5113 0.3367 0.3367 0.4011 0.2915
0.2915 0.2352 0.2352 0.2734 0.2734 0.2730 0.2564 0.2564 0.1838 0.1838
0.1765 0.1765 0.1053 0.1064 0.1064 0.0799 0.0881 0.0881 0.0857 0.0604
0.0604 0.0415 0.0305 0.0305 0.0225 0.0225 0.0546 0.0050 0.0050 0.0006
0.0279 0.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7013.25484762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.81096149
PAW double counting = 13080630.39376632-13080222.77643877
entropy T*S EENTRO = -0.01349466
eigenvalues EBANDS = -67784.21331209
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66106.64220383 eV
energy without entropy = -66106.62870918 energy(sigma->0) = -66106.63770561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1316
total energy-change (2. order) : 0.2179402E+05 (-0.2812821E+05)
number of electron 154.7320408 magnetization
augmentation part 2.5276587 magnetization
Broyden mixing:
rms(total) = 0.13741E+03 rms(broyden)= 0.13740E+03
rms(prec ) = 0.13806E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2608
2.0013 1.5229 0.6219 0.6219 0.5237 0.5237 0.2897 0.2897 0.2550 0.2550
0.3442 0.3442 0.3162 0.3162 0.2798 0.2798 0.2482 0.2482 0.2013 0.2013
0.1769 0.1769 0.1188 0.1188 0.1063 0.1281 0.0738 0.0738 0.0879 0.0879
0.0600 0.0600 0.0580 0.0292 0.0292 0.0323 0.0323 0.0273 0.0202 0.0202
0.0050 0.0050 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7000.53898180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.66894576
PAW double counting = 12826455.53852238-12826047.71555377
entropy T*S EENTRO = 0.01268530
eigenvalues EBANDS = -45981.00166008
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44312.62488072 eV
energy without entropy = -44312.63756602 energy(sigma->0) = -44312.62910915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.7356716E+05 (-0.2508669E+05)
number of electron 151.7561248 magnetization
augmentation part 1.3807821 magnetization
Broyden mixing:
rms(total) = 0.10535E+03 rms(broyden)= 0.10535E+03
rms(prec ) = 0.10625E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2607
2.1002 1.5703 0.6209 0.6209 0.5117 0.5117 0.2903 0.2903 0.2948 0.2948
0.3468 0.3468 0.3128 0.3128 0.2800 0.2800 0.2547 0.2547 0.2002 0.2002
0.1790 0.1790 0.1210 0.1210 0.1071 0.1288 0.0916 0.0916 0.0687 0.0505
0.0505 0.0616 0.0616 0.0597 0.0337 0.0337 0.0332 0.0332 0.0298 0.0186
0.0064 0.0064 0.0062 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7017.02832639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.02254395
PAW double counting = 12432095.51445164-12431687.74203034
entropy T*S EENTRO = -0.00528336
eigenvalues EBANDS = -119532.96149154
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117879.78897455 eV
energy without entropy = -117879.78369119 energy(sigma->0) = -117879.78721343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1316
total energy-change (2. order) :-0.1369588E+06 (-0.1596864E+06)
number of electron 141.5449107 magnetization
augmentation part 1.8352513 magnetization
Broyden mixing:
rms(total) = 0.71414E+02 rms(broyden)= 0.71412E+02
rms(prec ) = 0.72450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
2.1302 1.3264 0.5150 0.5150 0.5232 0.5232 0.3861 0.3861 0.3267 0.2300
0.2300 0.1392 0.1392 0.1794 0.1794 0.1382 0.1382 0.1514 0.1514 0.1435
0.1178 0.1178 0.0707 0.0737 0.0737 0.0782 0.0782 0.0353 0.0436 0.0436
0.0259 0.0259 0.0202 0.0397 0.0266 0.0266 0.0058 0.0058 0.0012 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7034.38608075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.41361514
PAW double counting = 12280969.95459511-12280561.89365304
entropy T*S EENTRO = 0.00022011
eigenvalues EBANDS = -256470.11517858
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254838.61532052 eV
energy without entropy = -254838.61554063 energy(sigma->0) = -254838.61539389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) : 0.1086484E+06 (-0.1227351E+06)
number of electron 135.8421239 magnetization
augmentation part 2.5651347 magnetization
Broyden mixing:
rms(total) = 0.53825E+02 rms(broyden)= 0.53824E+02
rms(prec ) = 0.55421E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2358
2.1299 1.2901 0.4856 0.4856 0.5342 0.5342 0.4362 0.4362 0.2466 0.2466
0.2976 0.1591 0.1591 0.2345 0.2345 0.1428 0.1428 0.1520 0.1520 0.1183
0.1183 0.1354 0.1354 0.0659 0.0885 0.0885 0.0563 0.0563 0.0389 0.0265
0.0265 0.0200 0.0380 0.0380 0.0304 0.0304 0.0255 0.0255 0.0017 0.0017
0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -7125.49753327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.65297023
PAW double counting = 12079681.37160776-12079272.68979446
entropy T*S EENTRO = 0.00651567
eigenvalues EBANDS = -147713.42863061
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146190.17370318 eV
energy without entropy = -146190.18021886 energy(sigma->0) = -146190.17587508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.9041291E+05 (-0.2234320E+05)
number of electron 129.1652613 magnetization
augmentation part 3.0222503 magnetization
Broyden mixing:
rms(total) = 0.61174E+02 rms(broyden)= 0.61172E+02
rms(prec ) = 0.62567E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2356
2.1237 1.3555 0.4577 0.4577 0.5154 0.5154 0.4064 0.4064 0.3414 0.2655
0.2655 0.1745 0.1745 0.2057 0.2057 0.2127 0.2127 0.1488 0.1488 0.1542
0.1542 0.1176 0.1176 0.1260 0.0675 0.0547 0.0547 0.0378 0.0675 0.0675
0.0264 0.0264 0.0202 0.0411 0.0411 0.0345 0.0345 0.0243 0.0243 0.0018
0.0018 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6929.29913885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -10.61508756
PAW double counting = 12381266.44786190-12380854.32405710
entropy T*S EENTRO = 0.00405691
eigenvalues EBANDS = -57481.88763828
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55777.26284149 eV
energy without entropy = -55777.26689840 energy(sigma->0) = -55777.26419379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.3045989E+05 (-0.5503282E+05)
number of electron 139.1491299 magnetization
augmentation part 3.3841288 magnetization
Broyden mixing:
rms(total) = 0.61594E+02 rms(broyden)= 0.61584E+02
rms(prec ) = 0.63277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2337
2.1214 1.3609 0.5263 0.5263 0.4068 0.4068 0.3601 0.3601 0.3527 0.3315
0.3315 0.1954 0.1954 0.2112 0.2112 0.2121 0.2121 0.1521 0.1521 0.1573
0.1573 0.1273 0.0671 0.0946 0.0946 0.0974 0.0974 0.0863 0.0863 0.0603
0.0603 0.0272 0.0272 0.0247 0.0226 0.0269 0.0269 0.0254 0.0254 0.0018
0.0018 0.0035 0.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6895.38231514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -22.94559440
PAW double counting = 12502982.97149452-12502568.37173903
entropy T*S EENTRO = 0.01069432
eigenvalues EBANDS = -87965.84622515
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86237.15252340 eV
energy without entropy = -86237.16321772 energy(sigma->0) = -86237.15608818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) :-0.2612636E+06 (-0.1802506E+06)
number of electron 132.7869936 magnetization
augmentation part 1.0093320 magnetization
Broyden mixing:
rms(total) = 0.58362E+02 rms(broyden)= 0.58348E+02
rms(prec ) = 0.59893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2317
2.1272 1.3609 0.5286 0.5286 0.3999 0.3999 0.3773 0.3773 0.3628 0.3193
0.3193 0.2331 0.2331 0.1985 0.1985 0.2264 0.1483 0.1483 0.1947 0.1675
0.1675 0.0997 0.0997 0.1270 0.1117 0.1117 0.0665 0.0829 0.0829 0.0599
0.0599 0.0273 0.0273 0.0297 0.0236 0.0317 0.0317 0.0037 0.0019 0.0019
0.0159 0.0275 0.0275 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6895.17682492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -6.99101510
PAW double counting = 12476719.60761749-12476304.70875435
entropy T*S EENTRO = 0.00387348
eigenvalues EBANDS = -349245.92833777
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347500.78227968 eV
energy without entropy = -347500.78615316 energy(sigma->0) = -347500.78357084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.5685920E+05 (-0.4550467E+05)
number of electron 134.8178084 magnetization
augmentation part 0.4224200 magnetization
Broyden mixing:
rms(total) = 0.66024E+02 rms(broyden)= 0.66020E+02
rms(prec ) = 0.67399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2147
2.0993 1.3274 0.6220 0.3901 0.3901 0.3497 0.3162 0.3162 0.2910 0.2703
0.2703 0.1927 0.1927 0.1432 0.1432 0.1378 0.1378 0.1252 0.1252 0.0844
0.0844 0.0598 0.0832 0.0527 0.0527 0.0452 0.0452 0.0446 0.0191 0.0257
0.0257 0.0279 0.0279 0.0217 0.0217 0.0173 0.0019 0.0019 0.0011 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6842.01385688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.80716710
PAW double counting = 12603668.75293068-12603252.57424880
entropy T*S EENTRO = -0.01880630
eigenvalues EBANDS = -292428.32867855
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290641.57866546 eV
energy without entropy = -290641.55985917 energy(sigma->0) = -290641.57239670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) :-0.3043129E+07 (-0.3157338E+07)
number of electron 141.6262787 magnetization
augmentation part 0.4917151 magnetization
Broyden mixing:
rms(total) = 0.19845E+03 rms(broyden)= 0.19845E+03
rms(prec ) = 0.19897E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2135
2.1013 1.3520 0.6210 0.3904 0.3904 0.3669 0.3669 0.3389 0.3389 0.2265
0.2265 0.1966 0.1966 0.1779 0.1779 0.1448 0.1448 0.1001 0.1001 0.0764
0.0764 0.0659 0.0815 0.0467 0.0467 0.0504 0.0504 0.0484 0.0484 0.0297
0.0297 0.0400 0.0174 0.0212 0.0212 0.0151 0.0096 0.0096 0.0027 0.0003
0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6806.16345571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.52753562
PAW double counting = 12680777.85757468-12680364.11359622
entropy T*S EENTRO = 0.00386587
eigenvalues EBANDS = -3335592.45803129
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3333770.99001680 eV
energy without entropy = -3333770.99388267 energy(sigma->0) = -3333770.99130543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.3017996E+07 (-0.2475955E+06)
number of electron 133.0750022 magnetization
augmentation part 1.0278149 magnetization
Broyden mixing:
rms(total) = 0.12771E+03 rms(broyden)= 0.12771E+03
rms(prec ) = 0.12864E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2109
2.1032 1.3502 0.6355 0.4156 0.4156 0.3429 0.3429 0.3586 0.3283 0.2271
0.2271 0.2073 0.2073 0.1727 0.1727 0.1271 0.1271 0.1232 0.1042 0.1042
0.0862 0.0862 0.0632 0.0759 0.0574 0.0574 0.0395 0.0395 0.0225 0.0374
0.0374 0.0393 0.0132 0.0159 0.0159 0.0205 0.0205 0.0018 0.0007 0.0032
0.0161 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6798.67535163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.37554390
PAW double counting = 12684159.00676546-12683745.43385706
entropy T*S EENTRO = 0.00193264
eigenvalues EBANDS = -317614.16160170
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315775.22649470 eV
energy without entropy = -315775.22842734 energy(sigma->0) = -315775.22713891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.1332955E+06 (-0.1629176E+06)
number of electron 136.8129596 magnetization
augmentation part 0.4214490 magnetization
Broyden mixing:
rms(total) = 0.38384E+03 rms(broyden)= 0.38384E+03
rms(prec ) = 0.38415E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2055
2.1020 1.3445 0.5158 0.4178 0.4178 0.4434 0.3459 0.3459 0.3274 0.2262
0.2262 0.2119 0.2119 0.1673 0.1673 0.1252 0.1064 0.1064 0.0949 0.0949
0.0829 0.0829 0.0698 0.0698 0.0543 0.0543 0.0719 0.0430 0.0523 0.0239
0.0157 0.0286 0.0286 0.0206 0.0206 0.0296 0.0215 0.0215 0.0178 0.0178
0.0067 0.0020 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6792.14614973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.46212846
PAW double counting = 12653757.70342096-12653343.14484916
entropy T*S EENTRO = -0.01864085
eigenvalues EBANDS = -450904.10653096
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449070.76371670 eV
energy without entropy = -449070.74507585 energy(sigma->0) = -449070.75750309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1278615E+05 (-0.3839559E+06)
number of electron 133.1043986 magnetization
augmentation part -1.8721410 magnetization
Broyden mixing:
rms(total) = 0.29798E+03 rms(broyden)= 0.29798E+03
rms(prec ) = 0.29825E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2066
2.0996 1.3997 0.5207 0.5207 0.4147 0.4147 0.3464 0.3464 0.2351 0.2351
0.2277 0.2277 0.2045 0.2045 0.1562 0.1562 0.1309 0.1309 0.0992 0.0992
0.0933 0.0933 0.0668 0.0668 0.0552 0.0711 0.0560 0.0560 0.0417 0.0378
0.0378 0.0466 0.0383 0.0383 0.0153 0.0117 0.0117 0.0201 0.0201 0.0156
0.0156 0.0069 0.0025 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1204.77723772
-Hartree energ DENC = -6774.27879175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -15.60425130
PAW double counting = 12525652.01854026-12525237.50788352
entropy T*S EENTRO = -0.01880625
eigenvalues EBANDS = -438141.62911762
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436284.60914869 eV
energy without entropy = -436284.59034245 energy(sigma->0) = -436284.60287994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------