vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 03:08:18
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.150 0.519 0.661- 11 2.11 6 2.63
2 0.259 0.160 0.928- 33 2.15
3 0.745 0.304 0.162- 30 1.13 9 1.67
4 0.763 0.785 0.836- 20 1.65 19 2.28
5 0.608 0.465 0.892- 29 0.32
6 0.053 0.485 0.886- 28 2.23 1 2.63
7 0.389 0.741 0.355- 14 1.78 23 2.20
8 0.717 0.965 0.993- 12 2.03 10 2.22 19 2.56 20 2.66
9 0.807 0.328 0.303- 3 1.67
10 0.950 0.032 0.000- 12 1.56 8 2.22
11 0.176 0.592 0.520- 16 1.13 1 2.11
12 0.835 0.026 0.119- 10 1.56 8 2.03 18 2.20
13 0.643 0.905 0.292- 31 2.01 18 2.64
14 0.407 0.744 0.518- 25 1.65 7 1.78 17 1.98
15 0.014 0.855 0.352- 31 2.02
16 0.145 0.580 0.420- 11 1.13
17 0.263 0.705 0.653- 25 1.33 14 1.98
18 0.584 0.031 0.216- 12 2.20 13 2.64
19 0.913 0.863 0.949- 20 1.51 4 2.28 8 2.56
20 0.735 0.831 0.961- 19 1.51 4 1.65 21 2.56 8 2.66
21 0.461 0.785 0.067- 23 1.21 20 2.56
22 0.072 0.259 0.818-
23 0.378 0.772 0.160- 21 1.21 7 2.20
24 0.632 0.253 0.835-
25 0.240 0.767 0.604- 17 1.33 14 1.65
26 0.018 0.941 0.727-
27 0.317 0.285 0.418-
28 0.175 0.443 0.056- 6 2.23
29 0.576 0.457 0.880- 5 0.32
30 0.728 0.310 0.059- 3 1.13
31 0.848 0.861 0.208- 13 2.01 15 2.02
32 0.012 0.649 0.099-
33 0.367 0.127 0.100- 2 2.15
34 0.494 0.166 0.649-
35 0.567 0.617 0.789-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.149751790 0.518784030 0.661174100
0.259004730 0.160357710 0.927772290
0.745200160 0.303573220 0.162150370
0.762568240 0.784629410 0.835751440
0.608113920 0.464604520 0.892098180
0.052741080 0.484903790 0.885944030
0.388757600 0.740733130 0.354577790
0.717115140 0.965027010 0.993397390
0.806970610 0.328091290 0.302588280
0.949648790 0.032364000 0.000439150
0.175902480 0.591807450 0.519893460
0.835478440 0.026216150 0.119056620
0.642816990 0.905042960 0.291925290
0.407275320 0.743700040 0.517996070
0.014281650 0.854772910 0.351892380
0.145245360 0.580295820 0.420138710
0.263271750 0.705242580 0.652793740
0.583652800 0.030645040 0.216341140
0.912999920 0.862766520 0.948809320
0.734598340 0.831127720 0.961288810
0.460724500 0.784675240 0.067035750
0.071989410 0.258602600 0.818300580
0.378367280 0.772296010 0.160032860
0.632309100 0.253295870 0.835469320
0.240413860 0.766731730 0.604098870
0.017547650 0.941447030 0.726942670
0.317181700 0.285332720 0.418143530
0.175431330 0.443325270 0.056266500
0.575810800 0.457057320 0.879826790
0.728354810 0.309749530 0.058901120
0.847757590 0.861305450 0.207814570
0.012235120 0.649077060 0.099433730
0.367480070 0.126594950 0.100396470
0.494282920 0.165504700 0.649405460
0.566769930 0.616886490 0.788757170
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.14975179 0.51878403 0.66117410
0.25900473 0.16035771 0.92777229
0.74520016 0.30357322 0.16215037
0.76256824 0.78462941 0.83575144
0.60811392 0.46460452 0.89209818
0.05274108 0.48490379 0.88594403
0.38875760 0.74073313 0.35457779
0.71711514 0.96502701 0.99339739
0.80697061 0.32809129 0.30258828
0.94964879 0.03236400 0.00043915
0.17590248 0.59180745 0.51989346
0.83547844 0.02621615 0.11905662
0.64281699 0.90504296 0.29192529
0.40727532 0.74370004 0.51799607
0.01428165 0.85477291 0.35189238
0.14524536 0.58029582 0.42013871
0.26327175 0.70524258 0.65279374
0.58365280 0.03064504 0.21634114
0.91299992 0.86276652 0.94880932
0.73459834 0.83112772 0.96128881
0.46072450 0.78467524 0.06703575
0.07198941 0.25860260 0.81830058
0.37836728 0.77229601 0.16003286
0.63230910 0.25329587 0.83546932
0.24041386 0.76673173 0.60409887
0.01754765 0.94144703 0.72694267
0.31718170 0.28533272 0.41814353
0.17543133 0.44332527 0.05626650
0.57581080 0.45705732 0.87982679
0.72835481 0.30974953 0.05890112
0.84775759 0.86130545 0.20781457
0.01223512 0.64907706 0.09943373
0.36748007 0.12659495 0.10039647
0.49428292 0.16550470 0.64940546
0.56676993 0.61688649 0.78875717
position of ions in cartesian coordinates (Angst):
1.14756294 10.20090226 7.16531563
1.98477915 3.15312969 10.05450953
5.71054335 5.96919058 1.75726572
5.84363668 15.42824655 9.05725565
4.66003778 9.13556514 9.66789992
0.40416017 9.53471171 9.60120580
2.97908836 14.56510961 3.84265170
5.49532503 18.97542260 10.76570580
6.18389648 6.45129184 3.27922786
7.27725364 0.63637657 0.00475918
1.34795829 11.63676907 5.63422060
6.40235483 0.51549078 1.29024755
4.92597088 17.79595023 3.16367027
3.12099150 14.62344826 5.61365809
0.10944171 16.80748521 3.81354921
1.11302972 11.41041474 4.55315244
2.01747775 13.86725537 7.07449549
4.47258977 0.60257649 2.34454518
6.99640969 16.96466436 10.28249329
5.62930054 16.34254747 10.41773677
3.53057792 15.42914771 0.72648385
0.55166205 5.08492878 8.86813614
2.89946630 15.18573367 1.73431771
4.84544786 4.98058202 9.05419824
1.84231545 15.07632268 6.54677652
0.13446940 18.51176710 7.87806672
2.43059509 5.61052581 4.53153015
1.34434782 8.71714912 0.60977469
4.41249574 8.98716379 9.53491168
5.58145574 6.09063598 0.63832675
6.49645119 16.93593519 2.25214053
0.09375895 12.76286714 1.07758918
2.81603652 2.48924916 1.08802265
3.78773944 3.25433547 7.03777582
4.34321465 12.12990074 8.54796653
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3162. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1049 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1288697E+04 (-0.3834757E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2115.26044401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.45357506
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00740048
eigenvalues EBANDS = -201.23321802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1288.69705831 eV
energy without entropy = 1288.68965782 energy(sigma->0) = 1288.69459148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6584927E+03 (-0.6332318E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2115.26044401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.45357506
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01628089
eigenvalues EBANDS = -859.70220319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 630.20439177 eV
energy without entropy = 630.22067265 energy(sigma->0) = 630.20981873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1286352E+03 (-0.1193538E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2115.26044401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.45357506
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00487145
eigenvalues EBANDS = -988.34882335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 501.56918105 eV
energy without entropy = 501.57405250 energy(sigma->0) = 501.57080486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2318646E+02 (-0.2156284E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2115.26044401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.45357506
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04290227
eigenvalues EBANDS = -1011.58305729
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.38272083 eV
energy without entropy = 478.33981856 energy(sigma->0) = 478.36842008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1514876E+01 (-0.1499841E+01)
number of electron 135.9999985 magnetization 0.1648454
augmentation part -8.8882827 magnetization -0.3249567
Broyden mixing:
rms(total) = 0.12259E+03 rms(broyden)= 0.12259E+03
rms(prec ) = 0.12266E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2115.26044401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.45357506
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04027557
eigenvalues EBANDS = -1013.09530697
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.86784445 eV
energy without entropy = 476.82756887 energy(sigma->0) = 476.85441926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.5781457E+01 (-0.1708028E+03)
number of electron 135.9999981 magnetization 0.2477598
augmentation part -8.6358185 magnetization -0.6932200
Broyden mixing:
rms(total) = 0.48020E+02 rms(broyden)= 0.48019E+02
rms(prec ) = 0.48163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
0.7188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2375.16751141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.28709906
PAW double counting = 1789788.10688645 -1789233.67007004
entropy T*S EENTRO = -0.04122641
eigenvalues EBANDS = -764.32288473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 471.08638712 eV
energy without entropy = 471.12761353 energy(sigma->0) = 471.10012926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.7784627E+02 (-0.2701389E+02)
number of electron 135.9999988 magnetization 0.2499289
augmentation part -7.9952344 magnetization -0.1648662
Broyden mixing:
rms(total) = 0.24921E+02 rms(broyden)= 0.24921E+02
rms(prec ) = 0.25106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3804
0.7231 0.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2323.98183672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.84966122
PAW double counting = 937696.49705029 -937142.80127826
entropy T*S EENTRO = -0.01888974
eigenvalues EBANDS = -735.38101628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.93266038 eV
energy without entropy = 548.95155012 energy(sigma->0) = 548.93895696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1014807E+01 (-0.6219895E+01)
number of electron 135.9999990 magnetization 0.2515586
augmentation part -7.9888083 magnetization -0.8229497
Broyden mixing:
rms(total) = 0.33127E+02 rms(broyden)= 0.33127E+02
rms(prec ) = 0.33240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2752
0.7252 0.0502 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2319.96505258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.76833371
PAW double counting = 940541.62488923 -939987.99670878
entropy T*S EENTRO = -0.02430663
eigenvalues EBANDS = -740.42092626
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.91785359 eV
energy without entropy = 547.94216022 energy(sigma->0) = 547.92595580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.6391167E+00 (-0.4483864E+00)
number of electron 135.9999990 magnetization 0.2589782
augmentation part -7.9910850 magnetization -0.8198364
Broyden mixing:
rms(total) = 0.35565E+02 rms(broyden)= 0.35565E+02
rms(prec ) = 0.35673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2524
0.7161 0.1135 0.1135 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2320.39834543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.74484359
PAW double counting = 942756.14029106 -942202.52048732
entropy T*S EENTRO = -0.02547753
eigenvalues EBANDS = -740.64069257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.27873693 eV
energy without entropy = 547.30421446 energy(sigma->0) = 547.28722944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.7692812E+01 (-0.5484594E+00)
number of electron 135.9999989 magnetization 0.2495517
augmentation part -7.9940351 magnetization -0.6128191
Broyden mixing:
rms(total) = 0.37250E+02 rms(broyden)= 0.37250E+02
rms(prec ) = 0.37307E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2838
0.7106 0.2295 0.2295 0.1308 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2319.30552372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.46336143
PAW double counting = 868114.26305256 -867560.79409251
entropy T*S EENTRO = -0.03914210
eigenvalues EBANDS = -734.15767609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 554.97154902 eV
energy without entropy = 555.01069111 energy(sigma->0) = 554.98459638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5666493E+01 (-0.1483431E+01)
number of electron 135.9999988 magnetization 0.2703913
augmentation part -8.0592425 magnetization -0.4477235
Broyden mixing:
rms(total) = 0.38469E+02 rms(broyden)= 0.38469E+02
rms(prec ) = 0.38551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2958
0.7153 0.2590 0.2590 0.2034 0.1780 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2330.59722689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.10809733
PAW double counting = 802664.93221051 -802111.44572215
entropy T*S EENTRO = 0.00112632
eigenvalues EBANDS = -728.94552634
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 549.30505643 eV
energy without entropy = 549.30393011 energy(sigma->0) = 549.30468099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6175300E+01 (-0.1455677E+01)
number of electron 135.9999989 magnetization 0.2582625
augmentation part -8.0483621 magnetization -0.2692861
Broyden mixing:
rms(total) = 0.32145E+02 rms(broyden)= 0.32145E+02
rms(prec ) = 0.32243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2842
0.7163 0.2386 0.2386 0.1685 0.1360 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2329.99205046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.05042336
PAW double counting = 978530.21137622 -977976.73965503
entropy T*S EENTRO = -0.00628504
eigenvalues EBANDS = -735.76149820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 543.12975644 eV
energy without entropy = 543.13604149 energy(sigma->0) = 543.13185146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5140578E+01 (-0.3964320E+00)
number of electron 135.9999988 magnetization 0.2315895
augmentation part -8.0549536 magnetization -0.2081135
Broyden mixing:
rms(total) = 0.30742E+02 rms(broyden)= 0.30742E+02
rms(prec ) = 0.30827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3955
0.6375 0.6375 0.7000 0.1425 0.3346 0.3346 0.1888 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2324.11400828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.08108326
PAW double counting = 867326.73098944 -866773.32392486
entropy T*S EENTRO = 0.00758975
eigenvalues EBANDS = -736.41752109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.27033401 eV
energy without entropy = 548.26274426 energy(sigma->0) = 548.26780410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.8322023E+01 (-0.7170541E+00)
number of electron 135.9999988 magnetization 0.2236675
augmentation part -8.0940120 magnetization -0.6555221
Broyden mixing:
rms(total) = 0.35595E+02 rms(broyden)= 0.35595E+02
rms(prec ) = 0.35647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
1.0302 1.0302 0.6350 0.5071 0.5071 0.1427 0.2092 0.2092 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2324.56818116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.82476250
PAW double counting = 691012.23072007 -690459.04966763
entropy T*S EENTRO = 0.04201999
eigenvalues EBANDS = -727.70606398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 556.59235710 eV
energy without entropy = 556.55033712 energy(sigma->0) = 556.57835044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4247300E+00 (-0.6594850E+01)
number of electron 135.9999980 magnetization 0.2205492
augmentation part -8.4530602 magnetization -1.3276389
Broyden mixing:
rms(total) = 0.53918E+02 rms(broyden)= 0.53918E+02
rms(prec ) = 0.53965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5167
1.1882 1.1882 0.6225 0.5611 0.5611 0.1428 0.2463 0.2463 0.2051 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2318.57811971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.15695282
PAW double counting = 360747.81529173 -360195.33500834
entropy T*S EENTRO = -0.02255534
eigenvalues EBANDS = -735.17386072
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 557.01708711 eV
energy without entropy = 557.03964244 energy(sigma->0) = 557.02460555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7250296E+01 (-0.8691546E+01)
number of electron 135.9999986 magnetization 0.2117644
augmentation part -8.2544727 magnetization -1.0162087
Broyden mixing:
rms(total) = 0.77827E+02 rms(broyden)= 0.77827E+02
rms(prec ) = 0.77846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4791
1.2145 1.2145 0.6205 0.5606 0.5606 0.1428 0.2471 0.2471 0.2018 0.2018
0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2306.41028152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.60423649
PAW double counting = 121670.04757296 -121118.08311660
entropy T*S EENTRO = -0.00303583
eigenvalues EBANDS = -749.14781212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 564.26738272 eV
energy without entropy = 564.27041855 energy(sigma->0) = 564.26839466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1230425E+01 (-0.2400573E+01)
number of electron 135.9999987 magnetization 0.2056374
augmentation part -8.1620340 magnetization -0.2542827
Broyden mixing:
rms(total) = 0.85395E+02 rms(broyden)= 0.85395E+02
rms(prec ) = 0.85424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4546
1.2043 1.2043 0.6068 0.6068 0.6188 0.1428 0.2481 0.2481 0.2060 0.2060
0.0814 0.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2305.98103401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.57693620
PAW double counting = 95110.95426218 -94559.08460949
entropy T*S EENTRO = -0.00643613
eigenvalues EBANDS = -752.73658076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.03695792 eV
energy without entropy = 563.04339405 energy(sigma->0) = 563.03910330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1726159E+00 (-0.6928240E+00)
number of electron 135.9999988 magnetization 0.2088696
augmentation part -8.1528988 magnetization 0.4274117
Broyden mixing:
rms(total) = 0.87749E+02 rms(broyden)= 0.87749E+02
rms(prec ) = 0.87781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4215
1.2024 1.2024 0.6215 0.6013 0.6013 0.1428 0.2486 0.2486 0.2050 0.2050
0.0708 0.0708 0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2307.22428597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.34078463
PAW double counting = 97837.08080815 -97285.25181922
entropy T*S EENTRO = 0.00900424
eigenvalues EBANDS = -751.87687285
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 562.86434203 eV
energy without entropy = 562.85533779 energy(sigma->0) = 562.86134062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.4079988E-01 (-0.8312846E-01)
number of electron 135.9999988 magnetization 0.2025826
augmentation part -8.1507530 magnetization 0.3498336
Broyden mixing:
rms(total) = 0.88143E+02 rms(broyden)= 0.88143E+02
rms(prec ) = 0.88176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3961
1.2014 1.2014 0.6238 0.6010 0.6010 0.1428 0.2494 0.2494 0.2052 0.2052
0.0816 0.0816 0.0770 0.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2307.22499125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.13099365
PAW double counting = 96163.70738205 -95611.88625771
entropy T*S EENTRO = 0.01557329
eigenvalues EBANDS = -752.12546289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 562.82354215 eV
energy without entropy = 562.80796886 energy(sigma->0) = 562.81835105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3554563E+00 (-0.1654177E-01)
number of electron 135.9999988 magnetization 0.2035138
augmentation part -8.1537531 magnetization 0.3554481
Broyden mixing:
rms(total) = 0.87551E+02 rms(broyden)= 0.87551E+02
rms(prec ) = 0.87585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3846
1.2096 1.2096 0.6261 0.6126 0.6126 0.1428 0.2389 0.2389 0.2014 0.2014
0.1034 0.1034 0.0985 0.0985 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -444.61949538
-Hartree energ DENC = -2307.03679409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.84647293
PAW double counting = 91985.81921989 -91434.00015807
entropy T*S EENTRO = 0.01925155
eigenvalues EBANDS = -752.24434023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.17899842 eV
energy without entropy = 563.15974688 energy(sigma->0) = 563.17258124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
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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 = 14 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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