vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 12:21:15
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 0.237 0.043 0.670- 6 2.15 17 2.39
2 0.522 0.733 0.318- 24 1.45
3 0.660 0.964 0.793- 17 2.11 5 2.65
4 0.500 0.300 0.797- 11 1.16 28 2.43 29 2.60
5 0.460 0.864 0.711- 17 1.66 3 2.65
6 0.195 0.021 0.478- 1 2.15
7 0.111 0.886 0.171- 21 0.30 14 2.11
8 0.255 0.492 0.285- 20 2.56
9 0.431 0.537 0.718-
10 0.614 0.130 0.963- 34 0.93 27 2.55 19 2.66
11 0.639 0.296 0.757- 4 1.16
12 0.697 0.956 0.281- 14 1.85
13 0.035 0.483 0.760- 22 1.99
14 0.937 0.948 0.273- 12 1.85 21 1.96 7 2.11
15 0.877 0.425 0.089-
16 0.789 0.682 0.735- 35 1.42 33 2.07
17 0.407 0.946 0.725- 5 1.66 3 2.11 1 2.39
18 0.911 0.590 0.197- 25 0.80 20 0.95
19 0.489 0.214 0.135- 29 2.30 10 2.66
20 0.018 0.579 0.237- 18 0.95 25 0.97 8 2.56
21 0.109 0.886 0.199- 7 0.30 14 1.96
22 0.126 0.417 0.637- 13 1.99
23 0.550 0.332 0.473- 30 1.50
24 0.427 0.765 0.418- 2 1.45
25 0.956 0.556 0.171- 18 0.80 20 0.97
26 0.006 0.950 0.859-
27 0.944 0.119 0.982- 34 1.67 10 2.55
28 0.264 0.238 0.899- 4 2.43
29 0.529 0.316 0.035- 19 2.30 31 2.58 4 2.60
30 0.595 0.355 0.345- 23 1.50
31 0.829 0.290 0.134- 29 2.58
32 0.203 0.273 0.574-
33 0.991 0.709 0.619- 16 2.07
34 0.734 0.130 0.948- 10 0.93 27 1.67
35 0.891 0.670 0.843- 16 1.42
-----------------------------------------------------------------------------
| |
| 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)
0.237076420 0.042927110 0.670366740
0.522345110 0.732698970 0.318382760
0.660218550 0.963941950 0.792909860
0.499685470 0.299651150 0.797419240
0.459887730 0.863958350 0.711289730
0.195328380 0.020723580 0.478424220
0.110535980 0.886274160 0.171050660
0.255458410 0.491685180 0.285113470
0.430799680 0.536563830 0.717897410
0.614265480 0.130329840 0.963218460
0.639343070 0.296206020 0.756501330
0.697250550 0.955744930 0.280723360
0.035026260 0.482672470 0.760177080
0.936945500 0.947756320 0.273493130
0.877272800 0.424863920 0.088597950
0.789471190 0.682178410 0.735376630
0.406581900 0.945566290 0.725239310
0.910801770 0.589853720 0.197302350
0.489190960 0.213584220 0.134816220
0.017807860 0.579140350 0.237160670
0.108505040 0.886248990 0.198654430
0.126215890 0.416636770 0.637388990
0.549754240 0.331733510 0.472888080
0.426906030 0.765198760 0.417852650
0.956137910 0.555922670 0.170908740
0.006446410 0.949844300 0.859419650
0.944019340 0.118674750 0.981731950
0.263732670 0.238440030 0.898570280
0.529403810 0.315827220 0.035053370
0.594971000 0.355377660 0.345406580
0.828902030 0.290299750 0.133508170
0.203389050 0.273012520 0.574012770
0.990835850 0.709206580 0.618528800
0.733735950 0.129568650 0.947802680
0.890864010 0.669555680 0.842969260
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)
0.23707642 0.04292711 0.67036674
0.52234511 0.73269897 0.31838276
0.66021855 0.96394195 0.79290986
0.49968547 0.29965115 0.79741924
0.45988773 0.86395835 0.71128973
0.19532838 0.02072358 0.47842422
0.11053598 0.88627416 0.17105066
0.25545841 0.49168518 0.28511347
0.43079968 0.53656383 0.71789741
0.61426548 0.13032984 0.96321846
0.63934307 0.29620602 0.75650133
0.69725055 0.95574493 0.28072336
0.03502626 0.48267247 0.76017708
0.93694550 0.94775632 0.27349313
0.87727280 0.42486392 0.08859795
0.78947119 0.68217841 0.73537663
0.40658190 0.94556629 0.72523931
0.91080177 0.58985372 0.19730235
0.48919096 0.21358422 0.13481622
0.01780786 0.57914035 0.23716067
0.10850504 0.88624899 0.19865443
0.12621589 0.41663677 0.63738899
0.54975424 0.33173351 0.47288808
0.42690603 0.76519876 0.41785265
0.95613791 0.55592267 0.17090874
0.00644641 0.94984430 0.85941965
0.94401934 0.11867475 0.98173195
0.26373267 0.23844003 0.89857028
0.52940381 0.31582722 0.03505337
0.59497100 0.35537766 0.34540658
0.82890203 0.29029975 0.13350817
0.20338905 0.27301252 0.57401277
0.99083585 0.70920658 0.61852880
0.73373595 0.12956865 0.94780268
0.89086401 0.66955568 0.84296926
position of ions in cartesian coordinates (Angst):
1.81674031 0.84408006 7.26493866
4.00278281 14.40713312 3.45039675
5.05932077 18.95408696 8.59297031
3.82913973 5.89207053 8.64183963
3.52416566 16.98809943 7.70843174
1.49682091 0.40748983 5.18480766
0.84704827 17.42689744 1.85372048
1.95760334 9.66805486 3.08984880
3.30126103 10.55050825 7.78004089
4.70717780 2.56268868 10.43864889
4.89934988 5.82432859 8.19840160
5.34310069 18.79290813 3.04227204
0.26840973 9.49083704 8.23823666
7.17990706 18.63582730 2.96391616
6.72262919 8.35414175 0.96015902
6.04979668 13.41374229 7.96946774
3.11567776 18.59276452 7.85960696
6.97956504 11.59835268 2.13821687
3.74871925 4.19972788 1.46103843
0.13646341 11.38769462 2.57017184
0.83148497 17.42640252 2.15286971
0.96720499 8.19237047 6.90755021
4.21282172 6.52290918 5.12481107
3.27142360 15.04617974 4.52837781
7.32698042 10.93116305 1.85218245
0.04939948 18.67688346 9.31375420
7.23411460 2.33351348 10.63928439
2.02100982 4.68847015 9.73803975
4.05687434 6.21014221 0.37988248
4.55932227 6.98782647 3.74326091
6.35195915 5.70819301 1.44686275
1.55859063 5.36827248 6.22072563
7.59287420 13.94519990 6.70315742
5.62269196 2.54772132 10.27158407
6.82678000 13.16554029 9.13547704
--------------------------------------------------------------------------------------------------------
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 1352
Maximum index for augmentation-charges 1055 (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) : 0.1463514E+04 (-0.3850982E+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 = -856.46886342
-Hartree energ DENC = -1525.75510614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.65592845
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00092615
eigenvalues EBANDS = -198.86158762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1463.51397852 eV
energy without entropy = 1463.51490467 energy(sigma->0) = 1463.51428724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6532237E+03 (-0.6258653E+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 = -856.46886342
-Hartree energ DENC = -1525.75510614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.65592845
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00345358
eigenvalues EBANDS = -852.08273315
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 810.29030557 eV
energy without entropy = 810.29375915 energy(sigma->0) = 810.29145676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.1694330E+03 (-0.1562501E+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 = -856.46886342
-Hartree energ DENC = -1525.75510614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.65592845
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02060606
eigenvalues EBANDS = -1021.53978020
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.85731815 eV
energy without entropy = 640.83671209 energy(sigma->0) = 640.85044946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2751015E+02 (-0.2684483E+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 = -856.46886342
-Hartree energ DENC = -1525.75510614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.65592845
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00404954
eigenvalues EBANDS = -1049.03337284
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.34716899 eV
energy without entropy = 613.34311945 energy(sigma->0) = 613.34581915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1196535E+01 (-0.1177562E+01)
number of electron 136.0000005 magnetization 0.1014591
augmentation part -8.4937557 magnetization 0.0304790
Broyden mixing:
rms(total) = 0.13898E+03 rms(broyden)= 0.13898E+03
rms(prec ) = 0.13908E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1525.75510614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.65592845
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00935270
eigenvalues EBANDS = -1050.21650549
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 612.15063410 eV
energy without entropy = 612.15998680 energy(sigma->0) = 612.15375167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.4139353E+02 (-0.2319845E+03)
number of electron 135.9999982 magnetization 0.0988383
augmentation part -8.6088333 magnetization 0.0167398
Broyden mixing:
rms(total) = 0.43485E+02 rms(broyden)= 0.43484E+02
rms(prec ) = 0.43908E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
0.7698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1825.46340212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.95454895
PAW double counting = 2307420.77286709 -2306865.57062793
entropy T*S EENTRO = -0.05211459
eigenvalues EBANDS = -799.59399173
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 570.75710604 eV
energy without entropy = 570.80922064 energy(sigma->0) = 570.77447757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.1387078E+03 (-0.7504706E+02)
number of electron 136.0000004 magnetization 0.0598412
augmentation part -7.2734660 magnetization 0.5046065
Broyden mixing:
rms(total) = 0.17626E+02 rms(broyden)= 0.17625E+02
rms(prec ) = 0.17979E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6321
0.8312 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1688.80685641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.64923359
PAW double counting = 1375127.40135975 -1374572.07996134
entropy T*S EENTRO = 0.00094297
eigenvalues EBANDS = -792.02027073
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 709.46490492 eV
energy without entropy = 709.46396196 energy(sigma->0) = 709.46459060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1473440E+02 (-0.2905302E+02)
number of electron 136.0000010 magnetization 0.0564944
augmentation part -7.3728594 magnetization 0.1758641
Broyden mixing:
rms(total) = 0.30333E+02 rms(broyden)= 0.30333E+02
rms(prec ) = 0.30362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5649
0.7511 0.5934 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1697.89365955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.44441584
PAW double counting = 1390950.23816201 -1390395.34931118
entropy T*S EENTRO = -0.05393938
eigenvalues EBANDS = -769.91645130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.19930904 eV
energy without entropy = 724.25324842 energy(sigma->0) = 724.21728883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1373122E+02 (-0.6497625E+01)
number of electron 136.0000011 magnetization 0.0635184
augmentation part -7.5171285 magnetization 0.1921404
Broyden mixing:
rms(total) = 0.38555E+02 rms(broyden)= 0.38555E+02
rms(prec ) = 0.38607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
0.9488 0.7550 0.4613 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1684.49089463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.12982200
PAW double counting = 1285046.97285201 -1284491.67679219
entropy T*S EENTRO = 0.00599373
eigenvalues EBANDS = -796.83217138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 710.46808981 eV
energy without entropy = 710.46209608 energy(sigma->0) = 710.46609190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8260453E+01 (-0.4557782E+01)
number of electron 136.0000011 magnetization -0.0670114
augmentation part -7.4093267 magnetization -0.3232199
Broyden mixing:
rms(total) = 0.43844E+02 rms(broyden)= 0.43844E+02
rms(prec ) = 0.43879E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
1.0467 1.0467 0.5852 0.5852 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1660.63142444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.90829946
PAW double counting = 1175338.16244833 -1174782.43684928
entropy T*S EENTRO = -0.01901898
eigenvalues EBANDS = -827.57814314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 702.20763730 eV
energy without entropy = 702.22665628 energy(sigma->0) = 702.21397696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1526225E+02 (-0.1403819E+02)
number of electron 136.0000002 magnetization -0.1415560
augmentation part -7.9545998 magnetization 0.0157217
Broyden mixing:
rms(total) = 0.25623E+02 rms(broyden)= 0.25623E+02
rms(prec ) = 0.25828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
2.1472 1.0715 0.5385 0.5385 0.3448 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1748.84538749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.28304554
PAW double counting = 1693018.14233072 -1692464.21962792
entropy T*S EENTRO = -0.01870462
eigenvalues EBANDS = -728.92460165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.46988778 eV
energy without entropy = 717.48859241 energy(sigma->0) = 717.47612266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.4108196E+01 (-0.1348023E+02)
number of electron 135.9999985 magnetization -0.2062289
augmentation part -8.7054190 magnetization 1.0156322
Broyden mixing:
rms(total) = 0.15162E+02 rms(broyden)= 0.15162E+02
rms(prec ) = 0.15282E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
2.3972 0.9617 0.5822 0.5822 0.3702 0.3702 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1787.00418213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.01717763
PAW double counting = 2027552.12286833 -2026999.15062841
entropy T*S EENTRO = -0.03493749
eigenvalues EBANDS = -688.95678306
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 721.57808388 eV
energy without entropy = 721.61302138 energy(sigma->0) = 721.58972971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.7446222E+01 (-0.5016326E+01)
number of electron 135.9999998 magnetization -0.2839601
augmentation part -8.1323464 magnetization 1.5799022
Broyden mixing:
rms(total) = 0.16729E+02 rms(broyden)= 0.16728E+02
rms(prec ) = 0.16834E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.2300 1.1018 0.5937 0.5937 0.3806 0.3806 0.2650 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1772.19434356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.29153265
PAW double counting = 2170041.42445394 -2169488.57525033
entropy T*S EENTRO = 0.01434083
eigenvalues EBANDS = -695.97228705
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 729.02430547 eV
energy without entropy = 729.00996463 energy(sigma->0) = 729.01952519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1929039E+01 (-0.1782455E+01)
number of electron 136.0000003 magnetization -0.3668540
augmentation part -7.9225409 magnetization 2.1735021
Broyden mixing:
rms(total) = 0.15792E+02 rms(broyden)= 0.15792E+02
rms(prec ) = 0.15843E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
1.9000 1.2319 0.3916 0.3916 0.5701 0.5701 0.3560 0.3560 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1767.57808502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.51295237
PAW double counting = 2201414.09544648 -2200861.27691841
entropy T*S EENTRO = -0.03423579
eigenvalues EBANDS = -698.35883482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 730.95334434 eV
energy without entropy = 730.98758014 energy(sigma->0) = 730.96475627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1813344E+01 (-0.2412442E+01)
number of electron 135.9999990 magnetization -0.3292822
augmentation part -8.5447536 magnetization 1.7897877
Broyden mixing:
rms(total) = 0.18375E+02 rms(broyden)= 0.18375E+02
rms(prec ) = 0.18472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
2.0748 1.0842 0.5062 0.6917 0.4205 0.4205 0.4040 0.4040 0.4290 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1777.12135835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.40796321
PAW double counting = 2146467.22975754 -2145914.35006186
entropy T*S EENTRO = 0.00892410
eigenvalues EBANDS = -690.83822233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 729.14000017 eV
energy without entropy = 729.13107607 energy(sigma->0) = 729.13702547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2390389E+01 (-0.3702532E+00)
number of electron 135.9999989 magnetization -0.2488986
augmentation part -8.6369090 magnetization 1.5892981
Broyden mixing:
rms(total) = 0.16507E+02 rms(broyden)= 0.16507E+02
rms(prec ) = 0.16640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.0645 0.9672 1.0973 0.5840 0.5840 0.4661 0.4661 0.3651 0.3651 0.2187
0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1779.45451215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.19052322
PAW double counting = 2144200.27672202 -2143647.41290985
entropy T*S EENTRO = 0.00365756
eigenvalues EBANDS = -691.09174768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.74961096 eV
energy without entropy = 726.74595340 energy(sigma->0) = 726.74839177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7661217E+00 (-0.4927924E+00)
number of electron 135.9999988 magnetization -0.2494121
augmentation part -8.6103147 magnetization 1.2925095
Broyden mixing:
rms(total) = 0.14692E+02 rms(broyden)= 0.14692E+02
rms(prec ) = 0.14851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
2.1813 1.0863 0.7014 0.7014 0.6061 0.6061 0.4782 0.4782 0.3657 0.3657
0.2288 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1781.14270837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.16603972
PAW double counting = 2099104.98901020 -2098552.11873700
entropy T*S EENTRO = 0.00777724
eigenvalues EBANDS = -690.20473735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.98348927 eV
energy without entropy = 725.97571204 energy(sigma->0) = 725.98089686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.7620723E+01 (-0.1329056E+01)
number of electron 135.9999986 magnetization -0.2528365
augmentation part -8.7662473 magnetization 1.3014431
Broyden mixing:
rms(total) = 0.14643E+02 rms(broyden)= 0.14643E+02
rms(prec ) = 0.14853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.5281 1.5281 0.9546 0.9546 0.6208 0.6208 0.5160 0.5160 0.3532 0.3532
0.2297 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1795.66552522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.44242209
PAW double counting = 2187699.29622301 -2187146.58982574
entropy T*S EENTRO = 0.02824572
eigenvalues EBANDS = -683.88285377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.36276619 eV
energy without entropy = 718.33452047 energy(sigma->0) = 718.35335095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1609373E+01 (-0.2216916E+00)
number of electron 135.9999987 magnetization -0.2434772
augmentation part -8.7050801 magnetization 0.7528496
Broyden mixing:
rms(total) = 0.15141E+02 rms(broyden)= 0.15141E+02
rms(prec ) = 0.15342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
1.5405 1.5405 1.0922 1.0922 0.5622 0.5622 0.6073 0.6073 0.3601 0.3601
0.3226 0.3226 0.2276 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1790.36993103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.85448648
PAW double counting = 2177543.32695735 -2176990.56673717
entropy T*S EENTRO = 0.02342153
eigenvalues EBANDS = -687.20600885
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.97213963 eV
energy without entropy = 719.94871810 energy(sigma->0) = 719.96433245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3805286E+00 (-0.1025851E+00)
number of electron 135.9999987 magnetization -0.3081123
augmentation part -8.7129723 magnetization 0.5007346
Broyden mixing:
rms(total) = 0.13893E+02 rms(broyden)= 0.13893E+02
rms(prec ) = 0.14100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
1.5982 1.5982 1.1046 1.1046 0.6054 0.6054 0.6061 0.6061 0.4124 0.4124
0.3702 0.3702 0.3158 0.2347 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1790.80211907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.88657464
PAW double counting = 2192143.26761964 -2191590.53010727
entropy T*S EENTRO = -0.00093274
eigenvalues EBANDS = -686.31414199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 720.35266819 eV
energy without entropy = 720.35360093 energy(sigma->0) = 720.35297910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1988534E+01 (-0.1962880E+00)
number of electron 135.9999988 magnetization -0.7323695
augmentation part -8.6997095 magnetization 0.8473231
Broyden mixing:
rms(total) = 0.14136E+02 rms(broyden)= 0.14136E+02
rms(prec ) = 0.14329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
1.6465 1.6465 1.1306 1.1306 0.8466 0.8466 0.5021 0.5021 0.5905 0.5905
0.3884 0.3884 0.3596 0.3596 0.2309 0.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1791.52135110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.62286517
PAW double counting = 2244863.44107286 -2244310.75556902
entropy T*S EENTRO = 0.01266013
eigenvalues EBANDS = -683.83167027
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 722.34120171 eV
energy without entropy = 722.32854158 energy(sigma->0) = 722.33698166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1517819E+02 (-0.7602058E+01)
number of electron 135.9999987 magnetization -1.0015149
augmentation part -8.6957556 magnetization 1.3461445
Broyden mixing:
rms(total) = 0.13621E+02 rms(broyden)= 0.13621E+02
rms(prec ) = 0.13816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.6793 1.6793 1.1273 1.1273 0.9812 0.9812 0.5182 0.5182 0.6295 0.5629
0.3673 0.3673 0.3577 0.3577 0.3100 0.2323 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1796.80344434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.30501952
PAW double counting = 2455834.82761282 -2455282.41963536
entropy T*S EENTRO = -0.01853782
eigenvalues EBANDS = -672.38050655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 737.51939351 eV
energy without entropy = 737.53793133 energy(sigma->0) = 737.52557279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.9709531E+01 (-0.1408411E+01)
number of electron 135.9999990 magnetization -1.0620019
augmentation part -8.5537451 magnetization 1.8796717
Broyden mixing:
rms(total) = 0.11680E+02 rms(broyden)= 0.11679E+02
rms(prec ) = 0.11799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
1.6760 1.6760 1.1285 1.1285 0.9769 0.9769 0.5186 0.5186 0.6234 0.5683
0.3704 0.3704 0.3594 0.3594 0.3219 0.2321 0.2321 0.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1796.09429683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.67125047
PAW double counting = 2609760.80887583 -2609208.58187197
entropy T*S EENTRO = -0.01874450
eigenvalues EBANDS = -667.83271176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 747.22892458 eV
energy without entropy = 747.24766908 energy(sigma->0) = 747.23517275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6350375E-01 (-0.1714807E+00)
number of electron 135.9999995 magnetization -1.1152144
augmentation part -8.3704231 magnetization 1.7034875
Broyden mixing:
rms(total) = 0.12356E+02 rms(broyden)= 0.12356E+02
rms(prec ) = 0.12450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
1.7037 1.7037 1.1184 1.1184 1.0002 1.0002 0.6791 0.5131 0.5131 0.5135
0.3756 0.3756 0.3601 0.3601 0.3506 0.2318 0.2318 0.2344 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1796.26049616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46429466
PAW double counting = 2633976.28464065 -2633424.06263349
entropy T*S EENTRO = -0.04728025
eigenvalues EBANDS = -667.90343953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 747.16542083 eV
energy without entropy = 747.21270108 energy(sigma->0) = 747.18118091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.3333593E-01 (-0.1167393E+00)
number of electron 135.9999990 magnetization -1.0976988
augmentation part -8.5462911 magnetization 1.6904161
Broyden mixing:
rms(total) = 0.11667E+02 rms(broyden)= 0.11667E+02
rms(prec ) = 0.11786E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
1.7359 1.7359 1.1146 1.1146 0.9675 0.9675 0.4146 0.4146 0.6847 0.5232
0.5232 0.3835 0.3835 0.4756 0.4036 0.3679 0.3679 0.2320 0.2320 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1797.91459790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.95066473
PAW double counting = 2672120.83920711 -2671568.66078495
entropy T*S EENTRO = 0.00047783
eigenvalues EBANDS = -666.80047674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 747.13208490 eV
energy without entropy = 747.13160707 energy(sigma->0) = 747.13192562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1750787E+00 (-0.2213607E+00)
number of electron 136.0000000 magnetization -1.0807024
augmentation part -8.1679245 magnetization 1.3330150
Broyden mixing:
rms(total) = 0.12672E+02 rms(broyden)= 0.12672E+02
rms(prec ) = 0.12747E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
1.7458 1.7458 1.1146 1.1146 0.9356 0.9356 0.5178 0.5178 0.6675 0.5200
0.5200 0.5118 0.3818 0.3818 0.3683 0.3683 0.3710 0.2322 0.2322 0.1683
0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1796.41678232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.34331373
PAW double counting = 2681153.82628042 -2680601.64033056
entropy T*S EENTRO = 0.01724649
eigenvalues EBANDS = -667.75486099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 747.30716359 eV
energy without entropy = 747.28991710 energy(sigma->0) = 747.30141476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1012079E+01 (-0.7453193E-01)
number of electron 135.9999996 magnetization -1.1328836
augmentation part -8.3152235 magnetization 1.5407375
Broyden mixing:
rms(total) = 0.10811E+02 rms(broyden)= 0.10811E+02
rms(prec ) = 0.10904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
1.8178 1.8178 1.0835 1.0835 0.9144 0.9144 0.6223 0.6223 0.7055 0.5233
0.5233 0.4770 0.3829 0.3829 0.3952 0.3685 0.3685 0.2317 0.2317 0.2501
0.2501 0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1798.58240947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.47851504
PAW double counting = 2725456.56868735 -2724904.44396692
entropy T*S EENTRO = -0.03795573
eigenvalues EBANDS = -666.34968012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.29508436 eV
energy without entropy = 746.33304009 energy(sigma->0) = 746.30773627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6757175E+00 (-0.3766530E-01)
number of electron 135.9999997 magnetization -1.4309463
augmentation part -8.2702351 magnetization 1.2628034
Broyden mixing:
rms(total) = 0.10085E+02 rms(broyden)= 0.10084E+02
rms(prec ) = 0.10182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
1.8054 1.8054 1.0760 1.0760 1.0042 1.0042 0.5657 0.5657 0.6905 0.5161
0.5161 0.4247 0.4247 0.4939 0.3878 0.3878 0.3730 0.3730 0.3594 0.3594
0.2315 0.2315 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1800.22558298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.49752380
PAW double counting = 2778176.84333070 -2777624.77260381
entropy T*S EENTRO = -0.03999496
eigenvalues EBANDS = -664.95574753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.97080190 eV
energy without entropy = 747.01079686 energy(sigma->0) = 746.98413356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.4027289E+01 (-0.2916790E+00)
number of electron 135.9999996 magnetization -1.5265491
augmentation part -8.2975429 magnetization 1.7347767
Broyden mixing:
rms(total) = 0.95523E+01 rms(broyden)= 0.95522E+01
rms(prec ) = 0.96499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.8054 1.8054 1.0774 1.0774 1.0043 1.0043 0.5607 0.5607 0.6909 0.5166
0.5166 0.4210 0.4210 0.4936 0.3879 0.3879 0.3728 0.3728 0.3627 0.3627
0.2315 0.2315 0.1344 0.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1800.24875093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.69486245
PAW double counting = 2856159.34009812 -2855607.35627569
entropy T*S EENTRO = 0.00732051
eigenvalues EBANDS = -663.66836294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.99809089 eV
energy without entropy = 750.99077037 energy(sigma->0) = 750.99565071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2726313E+02 (-0.3915102E+03)
number of electron 135.9999995 magnetization -1.5137902
augmentation part -8.4304852 magnetization 1.5462472
Broyden mixing:
rms(total) = 0.32357E+02 rms(broyden)= 0.32357E+02
rms(prec ) = 0.32382E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6042
1.8035 1.8035 1.0911 1.0911 1.0331 1.0331 0.5313 0.5313 0.6778 0.5285
0.5285 0.4011 0.4011 0.3946 0.3946 0.5050 0.3670 0.3670 0.3884 0.3884
0.2315 0.2315 0.2398 0.1343 0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1801.04366417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.86657591
PAW double counting = 2893265.58472140 -2892691.55079683
entropy T*S EENTRO = -0.00228158
eigenvalues EBANDS = -658.47910806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 778.26121913 eV
energy without entropy = 778.26350071 energy(sigma->0) = 778.26197965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2575836E+02 (-0.3630199E+01)
number of electron 135.9999996 magnetization -1.5477148
augmentation part -8.2657291 magnetization 1.7259420
Broyden mixing:
rms(total) = 0.93161E+01 rms(broyden)= 0.93161E+01
rms(prec ) = 0.94057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.8245 1.8245 1.0876 1.0876 1.0125 1.0125 0.5375 0.5375 0.3889 0.6606
0.5248 0.5248 0.4233 0.4233 0.5347 0.3950 0.3950 0.3692 0.3692 0.3703
0.3703 0.2315 0.2315 0.0103 0.1344 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1799.91738775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.68614875
PAW double counting = 2882438.05912177 -2881886.12489140
entropy T*S EENTRO = -0.00083542
eigenvalues EBANDS = -663.44592672
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 752.50285600 eV
energy without entropy = 752.50369142 energy(sigma->0) = 752.50313448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3328910E+05 (-0.3170042E+05)
number of electron 135.9999998 magnetization -1.5283754
augmentation part -7.7455133 magnetization 35.2262431
Broyden mixing:
rms(total) = 0.13233E+04 rms(broyden)= 0.13233E+04
rms(prec ) = 0.13233E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
1.8253 1.8253 1.0875 1.0875 1.0116 1.0116 0.5378 0.5378 0.3930 0.6601
0.5247 0.5247 0.4240 0.4240 0.5357 0.3950 0.3950 0.3692 0.3692 0.3697
0.3697 0.2315 0.2315 0.1344 0.1276 0.0000 0.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -856.46886342
-Hartree energ DENC = -1800.37376977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.35301022
PAW double counting = 2898541.61327378 -2898009.34636198
entropy T*S EENTRO = -0.00300456
eigenvalues EBANDS = -33932.74854921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32536.59249767 eV
energy without entropy = -32536.58949312 energy(sigma->0) = -32536.59149615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------