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 2025.02.05 23:08:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
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 0.75 0.73 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 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 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 B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.582 0.837 0.280-
2 0.155 0.108 0.748- 19 1.14 28 1.93 12 2.12 7 2.31
3 0.723 0.370 0.841- 25 0.82
4 0.165 0.610 0.089- 24 1.49
5 0.099 0.475 0.262- 14 1.68 27 2.08
6 0.064 0.783 0.085- 9 0.23 34 1.99 11 1.99
7 0.236 0.186 0.941- 19 1.96 18 2.23 2 2.31
8 0.968 0.776 0.579- 9 2.62
9 0.070 0.787 0.120- 6 0.23 11 1.98 34 2.09 8 2.62
10 0.905 0.218 0.173- 44 1.52 17 1.90 18 2.51
11 0.299 0.808 0.981- 13 1.62 9 1.98 6 1.99
12 0.180 0.045 0.001- 28 0.31 2 2.12
13 0.393 0.844 0.773- 11 1.62 20 2.49
14 0.029 0.441 0.017- 27 1.22 5 1.68 15 2.48
15 0.289 0.440 0.745- 27 2.21 14 2.48
16 0.524 0.548 0.428- 40 0.53
17 0.939 0.246 0.494- 22 1.04 10 1.90 18 2.53
18 0.216 0.246 0.239- 30 2.01 21 2.09 7 2.23 10 2.51 17 2.53
19 0.286 0.128 0.712- 2 1.14 7 1.96
20 0.307 0.934 0.634- 31 1.74 13 2.49
21 0.338 0.317 0.142- 30 1.28 18 2.09 32 2.16
22 0.925 0.261 0.670- 17 1.04
23 0.729 0.916 0.924-
24 0.043 0.608 0.874- 4 1.49
25 0.823 0.377 0.796- 3 0.82
26 0.172 0.380 0.411-
27 0.051 0.480 0.885- 14 1.22 5 2.08 15 2.21
28 0.186 0.046 0.944- 12 0.31 2 1.93
29 0.677 0.474 0.506-
30 0.403 0.298 0.340- 21 1.28 18 2.01
31 0.396 0.994 0.546- 20 1.74
32 0.442 0.249 0.947- 21 2.16
33 0.837 0.089 0.706-
34 0.147 0.708 0.082- 6 1.99 9 2.09
35 0.749 0.472 0.046-
36 0.495 0.119 0.051-
37 0.527 0.692 0.303-
38 0.614 0.626 0.144-
39 0.743 0.526 0.374-
40 0.538 0.567 0.466- 16 0.53
41 0.315 0.074 0.216-
42 0.377 0.178 0.321-
43 0.866 0.857 0.397-
44 0.795 0.174 0.059- 10 1.52
-----------------------------------------------------------------------------
| |
| 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)
0.581953370 0.837028440 0.279995040
0.154819330 0.108427890 0.748344440
0.723123910 0.369873250 0.840845990
0.165466360 0.609542120 0.088681220
0.098941810 0.475418690 0.262156030
0.063562740 0.782563150 0.084993610
0.235789490 0.185913820 0.941335630
0.967634600 0.775688820 0.578901860
0.069901980 0.787115930 0.119925240
0.904821750 0.217941200 0.172747050
0.299008490 0.807789850 0.981469080
0.180211780 0.045285630 0.001342140
0.392920480 0.843605840 0.772981980
0.029490060 0.441044640 0.016865430
0.289378640 0.440462660 0.745449930
0.524008830 0.547648460 0.427547320
0.939229770 0.245658030 0.493925110
0.215609270 0.246196690 0.239463350
0.285901480 0.128121250 0.712447420
0.306848720 0.933648400 0.633639790
0.337865410 0.316797190 0.141932330
0.925070830 0.260744350 0.670413290
0.728616330 0.915812010 0.924370300
0.043474800 0.608027380 0.873754780
0.823103340 0.376624310 0.796391050
0.172080790 0.380258180 0.410534200
0.051259510 0.479649890 0.884956090
0.186018250 0.045530360 0.943809670
0.676747560 0.474249390 0.506311200
0.403132790 0.297557050 0.340298670
0.395729930 0.994044270 0.546053310
0.442257860 0.249159020 0.947484770
0.836970480 0.089146170 0.706047160
0.147101800 0.708215670 0.081611970
0.749406300 0.471842110 0.046052510
0.495424380 0.119492780 0.051225260
0.527112780 0.691902190 0.303210780
0.614121330 0.626190350 0.143736100
0.742754060 0.526247390 0.374156000
0.538492710 0.566520210 0.465607750
0.314872670 0.074108170 0.215632060
0.376724210 0.177535680 0.321193940
0.866316760 0.857243290 0.396631710
0.794656660 0.174201090 0.059240110
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= 105
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 = 2567 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 = 24 3 6 1 10
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 = 627.1 eV augmentation charge cutoff
NELM = 60; 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 14.00 16.00 10.81 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.73 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.90 161.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.873964 1.651552 10.392305 0.763813
Thomas-Fermi vector in A = 1.993428
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 25
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)
0.58195337 0.83702844 0.27999504
0.15481933 0.10842789 0.74834444
0.72312391 0.36987325 0.84084599
0.16546636 0.60954212 0.08868122
0.09894181 0.47541869 0.26215603
0.06356274 0.78256315 0.08499361
0.23578949 0.18591382 0.94133563
0.96763460 0.77568882 0.57890186
0.06990198 0.78711593 0.11992524
0.90482175 0.21794120 0.17274705
0.29900849 0.80778985 0.98146908
0.18021178 0.04528563 0.00134214
0.39292048 0.84360584 0.77298198
0.02949006 0.44104464 0.01686543
0.28937864 0.44046266 0.74544993
0.52400883 0.54764846 0.42754732
0.93922977 0.24565803 0.49392511
0.21560927 0.24619669 0.23946335
0.28590148 0.12812125 0.71244742
0.30684872 0.93364840 0.63363979
0.33786541 0.31679719 0.14193233
0.92507083 0.26074435 0.67041329
0.72861633 0.91581201 0.92437030
0.04347480 0.60802738 0.87375478
0.82310334 0.37662431 0.79639105
0.17208079 0.38025818 0.41053420
0.05125951 0.47964989 0.88495609
0.18601825 0.04553036 0.94380967
0.67674756 0.47424939 0.50631120
0.40313279 0.29755705 0.34029867
0.39572993 0.99404427 0.54605331
0.44225786 0.24915902 0.94748477
0.83697048 0.08914617 0.70604716
0.14710180 0.70821567 0.08161197
0.74940630 0.47184211 0.04605251
0.49542438 0.11949278 0.05122526
0.52711278 0.69190219 0.30321078
0.61412133 0.62619035 0.14373610
0.74275406 0.52624739 0.37415600
0.53849271 0.56652021 0.46560775
0.31487267 0.07410817 0.21563206
0.37672421 0.17753568 0.32119394
0.86631676 0.85724329 0.39663171
0.79465666 0.17420109 0.05924011
position of ions in cartesian coordinates (Angst):
4.45956687 21.19874968 1.51718952
1.18639601 2.74606643 4.05500163
5.54137083 9.36748390 4.55623331
1.26798526 15.43738564 0.48053072
0.75820098 12.04054883 1.42052653
0.48708763 19.81935085 0.46054892
1.80687844 4.70849059 5.10074948
7.41508070 19.64525019 3.13685499
0.53566586 19.93465547 0.64983050
6.93373955 5.51962242 0.93605235
2.29133196 20.45824730 5.31821780
1.38098089 1.14691292 0.00727256
3.01098893 21.36533023 4.18850335
0.22598528 11.16998476 0.09138752
2.21753746 11.15524542 4.03931735
4.01553207 13.86985443 2.31672073
7.19741165 6.22158440 2.67639742
1.65223540 6.23522661 1.29756329
2.19089163 3.24482440 3.86048896
2.35141243 23.64576611 3.43345958
2.58909642 8.02326899 0.76907878
7.08891028 6.60366356 3.63272157
5.58345980 23.19403813 5.00882064
0.33315174 15.39902303 4.73455386
6.30752320 9.53846260 4.31534844
1.31867230 9.63049472 2.22453293
0.39280675 12.14770904 4.79524962
1.42547645 1.15311100 5.11415539
5.18598423 12.01093490 2.74351306
3.08924688 7.53598936 1.84395258
3.03251803 25.17536399 2.95886085
3.38906621 6.31025117 5.13406940
6.41378849 2.25773373 3.82580832
1.12725580 17.93641170 0.44222507
5.74277542 11.94996765 0.24954151
3.79648657 3.02629804 0.27757073
4.03931794 17.52325324 1.64298703
4.70607316 15.85902204 0.77885274
5.69179864 13.32784665 2.02741293
4.12652349 14.34780414 2.52295612
2.41290076 1.87687834 1.16843035
2.88687529 4.49630414 1.74043112
6.63867196 21.71071501 2.14920048
6.08953345 4.41185165 0.32100024
--------------------------------------------------------------------------------------------------------
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 129885. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5280. kBytes
fftplans : 13813. kBytes
grid : 37078. kBytes
one-center: 135. kBytes
wavefun : 43579. 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 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2460
Maximum index for augmentation-charges 1563 (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 : 840
total energy-change (2. order) : 0.2575224E+04 (-0.5522569E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4610.24267688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.15927665
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = -0.01185882
eigenvalues EBANDS = -272.26890953
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2575.22402733 eV
energy without entropy = 2575.23588615 energy(sigma->0) = 2575.22798027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1069362E+04 (-0.1023546E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4610.24267688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.15927665
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = 0.03830692
eigenvalues EBANDS = -1341.68118379
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1505.86191881 eV
energy without entropy = 1505.82361189 energy(sigma->0) = 1505.84914984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.2115845E+03 (-0.2040718E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4610.24267688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.15927665
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = -0.00097960
eigenvalues EBANDS = -1553.22644555
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1294.27737052 eV
energy without entropy = 1294.27835012 energy(sigma->0) = 1294.27769706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.1166327E+02 (-0.1151705E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4610.24267688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.15927665
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = -0.01247667
eigenvalues EBANDS = -1564.87821859
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1282.61410041 eV
energy without entropy = 1282.62657708 energy(sigma->0) = 1282.61825930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.3876310E+00 (-0.3862940E+00)
number of electron 159.9999889 magnetization
augmentation part 0.3654575 magnetization
Broyden mixing:
rms(total) = 0.33214E+03 rms(broyden)= 0.33214E+03
rms(prec ) = 0.33215E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4610.24267688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.15927665
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = -0.01379444
eigenvalues EBANDS = -1565.26453181
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1282.22646943 eV
energy without entropy = 1282.24026386 energy(sigma->0) = 1282.23106757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) : 0.8950442E+02 (-0.1077791E+03)
number of electron 159.9999945 magnetization
augmentation part -2.3531534 magnetization
Broyden mixing:
rms(total) = 0.17040E+03 rms(broyden)= 0.17040E+03
rms(prec ) = 0.17043E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
1.4703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -5070.98367865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.31749682
PAW double counting = 10767727.37025330-10767333.82602679
entropy T*S EENTRO = -0.02677788
eigenvalues EBANDS = -1023.06824685
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1371.73088623 eV
energy without entropy = 1371.75766411 energy(sigma->0) = 1371.73981219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.2800633E+03 (-0.2693030E+03)
number of electron 159.9999860 magnetization
augmentation part -0.9354860 magnetization
Broyden mixing:
rms(total) = 0.59170E+02 rms(broyden)= 0.59170E+02
rms(prec ) = 0.60212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.8767 0.6736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -5043.57622651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.78372587
PAW double counting = 29331928.60673760-29331544.61601535
entropy T*S EENTRO = 0.01283848
eigenvalues EBANDS = -1315.49134022
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1091.66758614 eV
energy without entropy = 1091.65474765 energy(sigma->0) = 1091.66330664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) :-0.7625292E+03 (-0.1989031E+04)
number of electron 159.9999931 magnetization
augmentation part 0.6572044 magnetization
Broyden mixing:
rms(total) = 0.46934E+02 rms(broyden)= 0.46934E+02
rms(prec ) = 0.50235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
1.8445 0.7658 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4472.62854858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.94218179
PAW double counting = 35440881.38638594-35440498.85896398
entropy T*S EENTRO = -0.02422647
eigenvalues EBANDS = -2648.62630905
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.13838592 eV
energy without entropy = 329.16261239 energy(sigma->0) = 329.14646141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.1054142E+04 (-0.2823861E+03)
number of electron 159.9999905 magnetization
augmentation part 0.6564736 magnetization
Broyden mixing:
rms(total) = 0.21076E+02 rms(broyden)= 0.21075E+02
rms(prec ) = 0.22938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
1.8425 0.7665 0.2891 0.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4748.95102588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 24.06028518
PAW double counting = 34804967.80957315-34804584.02479861
entropy T*S EENTRO = 0.00003245
eigenvalues EBANDS = -1316.56150721
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1383.28042535 eV
energy without entropy = 1383.28039289 energy(sigma->0) = 1383.28041453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2477545E+02 (-0.6610884E+02)
number of electron 159.9999884 magnetization
augmentation part 0.5457949 magnetization
Broyden mixing:
rms(total) = 0.18843E+02 rms(broyden)= 0.18843E+02
rms(prec ) = 0.19764E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
1.8895 0.7308 0.3883 0.2316 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4785.87103929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 24.79028239
PAW double counting = 34949645.10531971-34949261.60032066
entropy T*S EENTRO = -0.03697029
eigenvalues EBANDS = -1304.83016333
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1358.50497480 eV
energy without entropy = 1358.54194509 energy(sigma->0) = 1358.51729823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) :-0.6309490E+02 (-0.1105256E+02)
number of electron 159.9999902 magnetization
augmentation part 0.4430390 magnetization
Broyden mixing:
rms(total) = 0.16228E+02 rms(broyden)= 0.16228E+02
rms(prec ) = 0.18283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
1.8786 0.7353 0.3761 0.2640 0.2640 0.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4813.06092660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.71322767
PAW double counting = 35928608.10266858-35928226.16480764
entropy T*S EENTRO = 0.02042251
eigenvalues EBANDS = -1343.14837383
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1295.41007695 eV
energy without entropy = 1295.38965444 energy(sigma->0) = 1295.40326945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) : 0.1246677E+01 (-0.1986856E+01)
number of electron 159.9999908 magnetization
augmentation part 0.3620022 magnetization
Broyden mixing:
rms(total) = 0.17203E+02 rms(broyden)= 0.17203E+02
rms(prec ) = 0.19206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
1.8618 0.7500 0.3522 0.3390 0.3390 0.3632 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4813.86114872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.82221447
PAW double counting = 35778596.23361202-35778214.26284418
entropy T*S EENTRO = 0.00528472
eigenvalues EBANDS = -1341.22823023
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1296.65675435 eV
energy without entropy = 1296.65146963 energy(sigma->0) = 1296.65499278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.2111436E+02 (-0.1615158E+01)
number of electron 159.9999924 magnetization
augmentation part 0.2345423 magnetization
Broyden mixing:
rms(total) = 0.20561E+02 rms(broyden)= 0.20561E+02
rms(prec ) = 0.22150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5669
1.8562 0.7545 0.3382 0.3382 0.3132 0.3132 0.3783 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4813.88025340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.38320269
PAW double counting = 35405527.29507409-35405145.08611936
entropy T*S EENTRO = 0.00305269
eigenvalues EBANDS = -1319.89171120
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1317.77111179 eV
energy without entropy = 1317.76805909 energy(sigma->0) = 1317.77009422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.1998134E+02 (-0.5178950E+00)
number of electron 159.9999926 magnetization
augmentation part 0.1984732 magnetization
Broyden mixing:
rms(total) = 0.21859E+02 rms(broyden)= 0.21859E+02
rms(prec ) = 0.23537E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
1.8300 0.6503 0.5575 0.5575 0.7113 0.3068 0.3068 0.3688 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4805.06006562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.50610972
PAW double counting = 35330566.08149221-35330183.87617555
entropy T*S EENTRO = -0.03570629
eigenvalues EBANDS = -1348.77374615
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1297.78977457 eV
energy without entropy = 1297.82548087 energy(sigma->0) = 1297.80167667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) : 0.8371663E+01 (-0.2913474E+01)
number of electron 159.9999926 magnetization
augmentation part -0.0964237 magnetization
Broyden mixing:
rms(total) = 0.26036E+02 rms(broyden)= 0.26036E+02
rms(prec ) = 0.27492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6299
1.8583 0.7945 0.7005 0.7005 0.7338 0.3342 0.3342 0.3806 0.2432 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4835.61065242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.34101200
PAW double counting = 35209820.28709858-35209438.31940364
entropy T*S EENTRO = -0.00551242
eigenvalues EBANDS = -1310.47897040
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1306.16143797 eV
energy without entropy = 1306.16695038 energy(sigma->0) = 1306.16327544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.3678078E+02 (-0.3698845E+01)
number of electron 159.9999916 magnetization
augmentation part -0.0035461 magnetization
Broyden mixing:
rms(total) = 0.20234E+02 rms(broyden)= 0.20234E+02
rms(prec ) = 0.21657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
1.9071 1.0727 1.0606 1.0606 0.7612 0.3956 0.3956 0.3550 0.3165 0.3165
0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4844.28005322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.06658469
PAW double counting = 35523208.13250979-35522826.19344188
entropy T*S EENTRO = 0.00580916
eigenvalues EBANDS = -1264.73705346
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1342.94222135 eV
energy without entropy = 1342.93641219 energy(sigma->0) = 1342.94028496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1149
total energy-change (2. order) : 0.4325861E+02 (-0.2883482E+02)
number of electron 159.9999951 magnetization
augmentation part -1.2479914 magnetization
Broyden mixing:
rms(total) = 0.31519E+02 rms(broyden)= 0.31519E+02
rms(prec ) = 0.31623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
1.9071 1.0718 1.0599 1.0599 0.7622 0.3956 0.3956 0.3550 0.3170 0.3170
0.2014 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4926.98766804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.81654745
PAW double counting = 35832660.80209664-35832277.91200761
entropy T*S EENTRO = 0.01230179
eigenvalues EBANDS = -1139.47830887
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1386.20082762 eV
energy without entropy = 1386.18852584 energy(sigma->0) = 1386.19672703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.9891329E+01 (-0.1088157E+02)
number of electron 159.9999942 magnetization
augmentation part -1.3669803 magnetization
Broyden mixing:
rms(total) = 0.40119E+02 rms(broyden)= 0.40119E+02
rms(prec ) = 0.40210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
1.9176 1.0918 1.1005 1.1005 0.7845 0.4052 0.4052 0.3447 0.3160 0.3160
0.1744 0.1744 0.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4919.84352862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.55002430
PAW double counting = 35851159.37035527-35850776.35468423
entropy T*S EENTRO = 0.05002432
eigenvalues EBANDS = -1156.41055899
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1376.30949833 eV
energy without entropy = 1376.25947401 energy(sigma->0) = 1376.29282356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.9953498E+01 (-0.1130541E+01)
number of electron 159.9999937 magnetization
augmentation part -1.5875444 magnetization
Broyden mixing:
rms(total) = 0.43506E+02 rms(broyden)= 0.43506E+02
rms(prec ) = 0.43602E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
1.9658 1.1022 1.1020 1.1020 0.7063 0.4132 0.4132 0.2002 0.3238 0.3238
0.3446 0.2088 0.2077 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4922.74667581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.19225109
PAW double counting = 35896616.22035792-35896233.20786601
entropy T*S EENTRO = 0.00173527
eigenvalues EBANDS = -1164.05166799
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1366.35600073 eV
energy without entropy = 1366.35426546 energy(sigma->0) = 1366.35542231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.2300370E+02 (-0.1356625E+01)
number of electron 159.9999937 magnetization
augmentation part -1.5472772 magnetization
Broyden mixing:
rms(total) = 0.45864E+02 rms(broyden)= 0.45864E+02
rms(prec ) = 0.46003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
2.0274 1.1017 1.0476 1.0476 0.2854 0.6300 0.3627 0.3627 0.3953 0.3953
0.3393 0.3393 0.3576 0.2291 0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4956.30066861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.71966733
PAW double counting = 36397306.85027643-36396924.27256038
entropy T*S EENTRO = -0.03724855
eigenvalues EBANDS = -1154.55503490
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1343.35229759 eV
energy without entropy = 1343.38954614 energy(sigma->0) = 1343.36471377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.4107995E+02 (-0.4003988E+02)
number of electron 159.9999904 magnetization
augmentation part -2.7030645 magnetization
Broyden mixing:
rms(total) = 0.47267E+02 rms(broyden)= 0.47267E+02
rms(prec ) = 0.47761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
2.0519 1.0671 0.7868 0.7868 0.7073 0.7073 0.4589 0.4589 0.3281 0.3832
0.3832 0.3048 0.3048 0.2729 0.2729 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -5040.68447755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.61872347
PAW double counting = 36525442.41044903-36525060.43039752
entropy T*S EENTRO = 0.00786291
eigenvalues EBANDS = -1112.59768272
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1302.27234388 eV
energy without entropy = 1302.26448097 energy(sigma->0) = 1302.26972291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.5508865E+02 (-0.5337894E+01)
number of electron 159.9999942 magnetization
augmentation part -1.4029681 magnetization
Broyden mixing:
rms(total) = 0.43669E+02 rms(broyden)= 0.43669E+02
rms(prec ) = 0.43920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
2.0566 1.0315 0.5813 0.5813 0.6783 0.6783 0.7195 0.7195 0.3469 0.3834
0.3834 0.3152 0.3152 0.3373 0.3373 0.2288 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4974.52958709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.25934267
PAW double counting = 36378415.34840468-36378033.04990080
entropy T*S EENTRO = -0.01118054
eigenvalues EBANDS = -1120.60394883
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1357.36099635 eV
energy without entropy = 1357.37217689 energy(sigma->0) = 1357.36472320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2503320E+02 (-0.1080838E+02)
number of electron 159.9999872 magnetization
augmentation part -1.6087428 magnetization
Broyden mixing:
rms(total) = 0.40529E+02 rms(broyden)= 0.40529E+02
rms(prec ) = 0.40817E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
2.0904 1.0235 0.8452 0.8452 0.6367 0.6367 0.5964 0.5964 0.3513 0.3888
0.3888 0.4503 0.3264 0.3264 0.2769 0.2567 0.2567 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4984.27407529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.13265317
PAW double counting = 36491176.68912188-36490794.57024552
entropy T*S EENTRO = 0.00346151
eigenvalues EBANDS = -1085.53458289
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1382.39419913 eV
energy without entropy = 1382.39073762 energy(sigma->0) = 1382.39304529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) : 0.3169728E+01 (-0.3849245E+01)
number of electron 159.9999929 magnetization
augmentation part -1.9270302 magnetization
Broyden mixing:
rms(total) = 0.39917E+02 rms(broyden)= 0.39917E+02
rms(prec ) = 0.40133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
2.1415 1.0022 0.8058 0.8058 0.8911 0.8911 0.3562 0.5575 0.5575 0.3906
0.3906 0.4258 0.4258 0.3007 0.3007 0.2800 0.2800 0.2131 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4981.29295181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.26424560
PAW double counting = 36586211.16971752-36585828.83052833
entropy T*S EENTRO = 0.00333688
eigenvalues EBANDS = -1085.69775859
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1385.56392755 eV
energy without entropy = 1385.56059067 energy(sigma->0) = 1385.56281525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1185
total energy-change (2. order) : 0.2318652E+02 (-0.1499794E+01)
number of electron 159.9999890 magnetization
augmentation part -0.4560888 magnetization
Broyden mixing:
rms(total) = 0.33584E+02 rms(broyden)= 0.33584E+02
rms(prec ) = 0.33683E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
2.1705 1.0061 0.9662 0.9662 0.8193 0.8193 0.5744 0.5744 0.3568 0.4602
0.4602 0.3782 0.3782 0.2943 0.2943 0.2779 0.2779 0.2178 0.2178 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4967.24326227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.90870603
PAW double counting = 36866952.86077236-36866570.46529757
entropy T*S EENTRO = -0.01075416
eigenvalues EBANDS = -1076.24758587
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1408.75044479 eV
energy without entropy = 1408.76119895 energy(sigma->0) = 1408.75402951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.8955756E+01 (-0.5052873E+01)
number of electron 159.9999937 magnetization
augmentation part -1.5997375 magnetization
Broyden mixing:
rms(total) = 0.35048E+02 rms(broyden)= 0.35048E+02
rms(prec ) = 0.35212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.2050 1.0040 0.9202 0.9202 1.0057 1.0057 0.5797 0.5797 0.3578 0.6882
0.3875 0.3875 0.4506 0.3101 0.3101 0.3261 0.3261 0.2300 0.2300 0.2088
0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4982.10465963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.80650581
PAW double counting = 36954224.12277365-36953841.60614035
entropy T*S EENTRO = 0.01372124
eigenvalues EBANDS = -1071.38537774
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1399.79468925 eV
energy without entropy = 1399.78096801 energy(sigma->0) = 1399.79011550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1221
total energy-change (2. order) : 0.1939148E+02 (-0.3350264E+01)
number of electron 159.9999911 magnetization
augmentation part -0.2515029 magnetization
Broyden mixing:
rms(total) = 0.34712E+02 rms(broyden)= 0.34712E+02
rms(prec ) = 0.34741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6294
2.8027 1.0048 1.1794 1.1794 0.9363 0.9363 0.5708 0.5708 0.3582 0.5837
0.4363 0.4363 0.3392 0.3392 0.3572 0.3208 0.3208 0.2618 0.2618 0.2466
0.2208 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4924.15620368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.80378538
PAW double counting = 37320741.86623393-37320358.94671077
entropy T*S EENTRO = 0.03312563
eigenvalues EBANDS = -1109.36192335
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1419.18617341 eV
energy without entropy = 1419.15304778 energy(sigma->0) = 1419.17513153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) :-0.2330697E+01 (-0.1745975E+01)
number of electron 159.9999905 magnetization
augmentation part -0.1166571 magnetization
Broyden mixing:
rms(total) = 0.35631E+02 rms(broyden)= 0.35631E+02
rms(prec ) = 0.35664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
2.7308 1.0050 1.1416 1.1416 0.9731 0.9731 0.5526 0.5526 0.3583 0.6350
0.5045 0.5045 0.4704 0.3719 0.3719 0.3066 0.3066 0.3101 0.3101 0.2352
0.2352 0.2033 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4933.75250297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.67859287
PAW double counting = 38159348.35860556-38158965.79511748
entropy T*S EENTRO = -0.00652972
eigenvalues EBANDS = -1103.57543809
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1416.85547644 eV
energy without entropy = 1416.86200616 energy(sigma->0) = 1416.85765301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.3915182E+01 (-0.1942599E+01)
number of electron 159.9999959 magnetization
augmentation part -0.6102085 magnetization
Broyden mixing:
rms(total) = 0.39623E+02 rms(broyden)= 0.39623E+02
rms(prec ) = 0.39658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
2.3934 1.0039 1.2569 1.2569 1.0377 1.0377 0.5866 0.5866 0.3584 0.5735
0.5735 0.5580 0.5580 0.3750 0.3750 0.3122 0.3122 0.3092 0.3092 0.2374
0.2374 0.2237 0.2172 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4944.26317671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.17480515
PAW double counting = 38021840.54903467-38021458.11663075
entropy T*S EENTRO = 0.00644706
eigenvalues EBANDS = -1097.35805078
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1412.94029491 eV
energy without entropy = 1412.93384785 energy(sigma->0) = 1412.93814589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) : 0.5297477E+00 (-0.6999418E+00)
number of electron 159.9999951 magnetization
augmentation part -0.6027594 magnetization
Broyden mixing:
rms(total) = 0.38877E+02 rms(broyden)= 0.38877E+02
rms(prec ) = 0.38912E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.5414 1.0032 1.3250 1.3250 1.0901 1.0901 0.6234 0.6234 0.6317 0.6317
0.3584 0.4878 0.4878 0.4066 0.4066 0.3566 0.3566 0.3203 0.3203 0.3040
0.3040 0.2424 0.2424 0.2081 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4965.00164546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.56648284
PAW double counting = 37698558.90715390-37698177.01468390
entropy T*S EENTRO = -0.08348104
eigenvalues EBANDS = -1076.85164997
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1413.47004263 eV
energy without entropy = 1413.55352367 energy(sigma->0) = 1413.49786964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.5817485E+01 (-0.2778568E+01)
number of electron 159.9999971 magnetization
augmentation part -1.2334604 magnetization
Broyden mixing:
rms(total) = 0.39539E+02 rms(broyden)= 0.39539E+02
rms(prec ) = 0.39598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.5215 1.0031 1.3357 1.3357 1.0901 1.0901 0.6260 0.6260 0.6292 0.6292
0.3584 0.5003 0.5003 0.4091 0.4091 0.3475 0.3475 0.3155 0.3155 0.3041
0.3041 0.2414 0.2414 0.2079 0.1946 0.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4995.26991956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.03824347
PAW double counting = 37778397.91911896-37778016.83210976
entropy T*S EENTRO = 0.00584528
eigenvalues EBANDS = -1055.15648736
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1407.65255731 eV
energy without entropy = 1407.64671202 energy(sigma->0) = 1407.65060888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1466103E+06 (-0.1418664E+06)
number of electron 159.9999867 magnetization
augmentation part -0.3128790 magnetization
Broyden mixing:
rms(total) = 0.69510E+02 rms(broyden)= 0.69478E+02
rms(prec ) = 0.69647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5916
2.5267 1.0031 1.3363 1.3363 1.0901 1.0901 0.6264 0.6264 0.6298 0.6298
0.3584 0.4991 0.4991 0.4100 0.4100 0.3478 0.3478 0.3156 0.3156 0.3037
0.3037 0.2414 0.2414 0.2079 0.1946 0.0020 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 915.50887578
-Hartree energ DENC = -4996.56798539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.31941659
PAW double counting = 37773418.87018878-37773037.88457154
entropy T*S EENTRO = -0.00962971
eigenvalues EBANDS = -147664.36751698
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145202.69223199 eV
energy without entropy = -145202.68260228 energy(sigma->0) = -145202.68902209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
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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 12 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------