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 08:25:59
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 0.380 0.621 0.468-
2 0.531 0.699 0.667-
3 0.526 0.120 0.358-
4 0.990 0.612 0.910- 12 0.41
5 0.124 0.878 0.525-
6 0.363 0.351 0.746- 32 1.99 9 2.25 26 2.44
7 0.162 0.891 0.908- 10 1.67
8 0.265 0.069 0.629- 23 0.96
9 0.133 0.328 0.624- 32 0.95 13 2.11 6 2.25
10 0.213 0.970 0.863- 7 1.67 22 2.24 23 2.39
11 0.314 0.692 0.057- 14 1.26 29 2.14
12 0.007 0.607 0.876- 4 0.41
13 0.227 0.364 0.453- 21 1.90 9 2.11
14 0.353 0.703 0.947- 11 1.26 29 2.27
15 0.697 0.479 0.519- 31 2.24
16 0.542 0.935 0.436- 33 1.59
17 0.798 0.221 0.989-
18 0.978 0.081 0.093-
19 0.155 0.206 0.240-
20 0.293 0.515 0.644-
21 0.393 0.427 0.388- 13 1.90
22 0.474 0.957 0.774- 10 2.24 23 2.43
23 0.292 0.052 0.710- 8 0.96 10 2.39 22 2.43
24 0.002 0.548 0.292-
25 0.669 0.864 0.181-
26 0.637 0.299 0.813- 27 1.60 6 2.44
27 0.754 0.250 0.730- 26 1.60
28 0.939 0.130 0.411-
29 0.127 0.768 0.013- 11 2.14 14 2.27
30 0.064 0.842 0.283-
31 0.857 0.538 0.655- 15 2.24
32 0.120 0.322 0.710- 9 0.95 6 1.99
33 0.388 0.948 0.531- 16 1.59
34 0.090 0.967 0.132-
35 0.334 0.988 0.179-
-----------------------------------------------------------------------------
| |
| 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)
0.379504160 0.620691430 0.468436370
0.530808960 0.698584470 0.667096120
0.525559870 0.119898290 0.358450880
0.990141790 0.612288450 0.909822260
0.124271640 0.877775300 0.524606640
0.363413010 0.351347400 0.745840690
0.162041160 0.891259790 0.907932170
0.265267750 0.069029650 0.629028710
0.132941090 0.328450550 0.623654020
0.212805820 0.970260730 0.863455350
0.313521230 0.691504130 0.057470480
0.007045070 0.606512740 0.875516790
0.226897800 0.363975350 0.452573740
0.353321400 0.703128450 0.946765250
0.697410070 0.478936250 0.519217600
0.542470050 0.934832240 0.436033210
0.798298910 0.221264920 0.988604960
0.978200890 0.080643370 0.092871440
0.154535100 0.205552190 0.240115840
0.292901810 0.515171360 0.644478000
0.392871370 0.426765970 0.388210920
0.474413810 0.957036640 0.774200630
0.292172960 0.051556370 0.709809410
0.001885580 0.548023000 0.291596190
0.668850320 0.863520460 0.181189130
0.636665410 0.299211430 0.813070510
0.753545000 0.250377380 0.729509020
0.938686190 0.129935820 0.411075130
0.126928300 0.768330830 0.013016720
0.064087180 0.842314100 0.282945330
0.857496690 0.537785570 0.654754200
0.120428790 0.322197240 0.709845760
0.387663140 0.948162340 0.530637430
0.089647810 0.966670640 0.131591480
0.333927130 0.987520040 0.179419410
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)
0.37950416 0.62069143 0.46843637
0.53080896 0.69858447 0.66709612
0.52555987 0.11989829 0.35845088
0.99014179 0.61228845 0.90982226
0.12427164 0.87777530 0.52460664
0.36341301 0.35134740 0.74584069
0.16204116 0.89125979 0.90793217
0.26526775 0.06902965 0.62902871
0.13294109 0.32845055 0.62365402
0.21280582 0.97026073 0.86345535
0.31352123 0.69150413 0.05747048
0.00704507 0.60651274 0.87551679
0.22689780 0.36397535 0.45257374
0.35332140 0.70312845 0.94676525
0.69741007 0.47893625 0.51921760
0.54247005 0.93483224 0.43603321
0.79829891 0.22126492 0.98860496
0.97820089 0.08064337 0.09287144
0.15453510 0.20555219 0.24011584
0.29290181 0.51517136 0.64447800
0.39287137 0.42676597 0.38821092
0.47441381 0.95703664 0.77420063
0.29217296 0.05155637 0.70980941
0.00188558 0.54802300 0.29159619
0.66885032 0.86352046 0.18118913
0.63666541 0.29921143 0.81307051
0.75354500 0.25037738 0.72950902
0.93868619 0.12993582 0.41107513
0.12692830 0.76833083 0.01301672
0.06408718 0.84231410 0.28294533
0.85749669 0.53778557 0.65475420
0.12042879 0.32219724 0.70984576
0.38766314 0.94816234 0.53063743
0.08964781 0.96667064 0.13159148
0.33392713 0.98752004 0.17941941
position of ions in cartesian coordinates (Angst):
2.90817833 12.20471766 5.07656674
4.06764214 13.73633629 7.22949410
4.02741784 2.35757207 3.88462538
7.58755555 12.03948902 9.85998039
0.95230600 17.25978350 5.68529856
2.78487024 6.90857906 8.08286948
1.24173761 17.52493038 9.83949699
2.03277330 1.35733691 6.81694768
1.01874087 6.45835601 6.75870076
1.63075228 19.07833376 9.35749013
2.40254454 13.59711486 0.62282253
0.05398708 11.92592066 9.48820309
1.73874053 7.15688370 4.90465929
2.70753722 13.82568503 10.26034117
5.34432311 9.41737138 5.62689613
4.15700224 18.38169982 4.72540527
6.11744438 4.35075425 10.71376899
7.49605124 1.58569865 1.00647194
1.18421792 4.04179327 2.60219779
2.24453586 10.12986597 6.98437565
3.01061260 8.39154194 4.20714267
3.63548047 18.81830716 8.39021352
2.23895061 1.01375806 7.69238913
0.01444939 10.77583105 3.16010373
5.12546689 16.97948916 1.96359371
4.87883070 5.88342427 8.81145652
5.77449069 4.92319546 7.90587892
7.19324614 2.55494102 4.45492806
0.97266426 15.10776594 0.14106558
0.49110647 16.56250638 3.06635211
6.57108289 10.57453144 7.09574150
0.92285786 6.33539655 7.69278306
2.97070141 18.64381091 5.75065579
0.68698013 19.00774146 1.42609108
2.55891699 19.41770530 1.94441480
--------------------------------------------------------------------------------------------------------
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 186673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. 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 1357
Maximum index for augmentation-charges 1052 (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) : 0.1083057E+04 (-0.3813000E+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 = -1143.03938398
-Hartree energ DENC = -1651.11726772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.31652924
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00182663
eigenvalues EBANDS = -166.72408435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1083.05729838 eV
energy without entropy = 1083.05912501 energy(sigma->0) = 1083.05790726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5968354E+03 (-0.5759551E+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 = -1143.03938398
-Hartree energ DENC = -1651.11726772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.31652924
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00038692
eigenvalues EBANDS = -763.56089784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.22192460 eV
energy without entropy = 486.22231152 energy(sigma->0) = 486.22205357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1149231E+03 (-0.1085614E+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 = -1143.03938398
-Hartree energ DENC = -1651.11726772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.31652924
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01886027
eigenvalues EBANDS = -878.50325415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.29881548 eV
energy without entropy = 371.27995521 energy(sigma->0) = 371.29252872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1500523E+02 (-0.1441952E+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 = -1143.03938398
-Hartree energ DENC = -1651.11726772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.31652924
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00168589
eigenvalues EBANDS = -893.48794284
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.29358063 eV
energy without entropy = 356.29526652 energy(sigma->0) = 356.29414259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9611275E+00 (-0.9002214E+00)
number of electron 136.0000003 magnetization 0.1042488
augmentation part -8.3977093 magnetization 0.0179255
Broyden mixing:
rms(total) = 0.10300E+03 rms(broyden)= 0.10300E+03
rms(prec ) = 0.10305E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1651.11726772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.31652924
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01580247
eigenvalues EBANDS = -894.43495372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 355.33245317 eV
energy without entropy = 355.34825563 energy(sigma->0) = 355.33772066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4650767E+01 (-0.9474682E+02)
number of electron 136.0000009 magnetization 0.1149045
augmentation part -7.6887795 magnetization -0.0884634
Broyden mixing:
rms(total) = 0.37897E+02 rms(broyden)= 0.37897E+02
rms(prec ) = 0.38172E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
0.7335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1837.73239212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.53637971
PAW double counting = 920124.52899079 -919568.27229006
entropy T*S EENTRO = 0.01969625
eigenvalues EBANDS = -716.37434315
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.68168571 eV
energy without entropy = 350.66198946 energy(sigma->0) = 350.67512029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.2821357E+02 (-0.4757949E+02)
number of electron 136.0000008 magnetization 0.0844369
augmentation part -7.8996524 magnetization 0.3818280
Broyden mixing:
rms(total) = 0.24740E+02 rms(broyden)= 0.24740E+02
rms(prec ) = 0.25155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
0.9981 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1808.20272293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.94591457
PAW double counting = 511027.93500865 -510471.95597345
entropy T*S EENTRO = -0.00276418
eigenvalues EBANDS = -716.98077946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.89525777 eV
energy without entropy = 378.89802195 energy(sigma->0) = 378.89617917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.3295881E+02 (-0.2438151E+02)
number of electron 136.0000004 magnetization 0.0891342
augmentation part -7.8558731 magnetization -0.0954305
Broyden mixing:
rms(total) = 0.34193E+02 rms(broyden)= 0.34193E+02
rms(prec ) = 0.34218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5062
1.0048 0.3817 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1792.96216706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.47274887
PAW double counting = 617774.09630407 -617218.67298144
entropy T*S EENTRO = 0.03076231
eigenvalues EBANDS = -699.21350463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.85406811 eV
energy without entropy = 411.82330579 energy(sigma->0) = 411.84381400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2194614E+01 (-0.5449825E+01)
number of electron 136.0000005 magnetization 0.0882972
augmentation part -7.9089998 magnetization -0.0264838
Broyden mixing:
rms(total) = 0.32788E+02 rms(broyden)= 0.32788E+02
rms(prec ) = 0.32811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4572
1.0012 0.4136 0.2069 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1796.45124622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.22337606
PAW double counting = 661444.23157088 -660888.90852312
entropy T*S EENTRO = -0.02902664
eigenvalues EBANDS = -698.00834818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.65945438 eV
energy without entropy = 409.68848101 energy(sigma->0) = 409.66912992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2610539E+00 (-0.3592487E+00)
number of electron 136.0000005 magnetization 0.0781926
augmentation part -7.9276431 magnetization -0.0239564
Broyden mixing:
rms(total) = 0.32832E+02 rms(broyden)= 0.32832E+02
rms(prec ) = 0.32854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
0.9739 0.6344 0.6344 0.3961 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1799.07397928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.09089627
PAW double counting = 666081.00756648 -665525.72939079
entropy T*S EENTRO = -0.01632803
eigenvalues EBANDS = -695.22486753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.92050829 eV
energy without entropy = 409.93683632 energy(sigma->0) = 409.92595097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6818517E+00 (-0.1226798E+00)
number of electron 136.0000005 magnetization 0.0151726
augmentation part -7.9259378 magnetization -0.0370239
Broyden mixing:
rms(total) = 0.32196E+02 rms(broyden)= 0.32196E+02
rms(prec ) = 0.32219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
1.3149 1.3149 0.9798 0.5278 0.4275 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1800.68740117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.11099479
PAW double counting = 660485.30118454 -659930.00803455
entropy T*S EENTRO = 0.02722686
eigenvalues EBANDS = -694.33172799
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.23865661 eV
energy without entropy = 409.21142975 energy(sigma->0) = 409.22958099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1577639E+01 (-0.1746793E+01)
number of electron 136.0000006 magnetization -0.2307287
augmentation part -8.0047906 magnetization -0.1481287
Broyden mixing:
rms(total) = 0.29373E+02 rms(broyden)= 0.29373E+02
rms(prec ) = 0.29425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
1.9328 1.9328 1.0100 0.5466 0.5466 0.5291 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1817.81738223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.48518746
PAW double counting = 696185.62487900 -695630.51433858
entropy T*S EENTRO = -0.00606007
eigenvalues EBANDS = -679.18929683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.66101754 eV
energy without entropy = 407.66707761 energy(sigma->0) = 407.66303757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6949097E+01 (-0.5857889E+01)
number of electron 136.0000004 magnetization -0.2851251
augmentation part -7.9882870 magnetization -0.4070486
Broyden mixing:
rms(total) = 0.17528E+02 rms(broyden)= 0.17528E+02
rms(prec ) = 0.17685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
1.3770 1.3770 1.3031 1.3031 0.7437 0.4744 0.4744 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1879.13354892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.85668621
PAW double counting = 1000899.46568359 -1000345.85072263
entropy T*S EENTRO = -0.02409806
eigenvalues EBANDS = -626.93711113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.71192036 eV
energy without entropy = 400.73601841 energy(sigma->0) = 400.71995304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1854089E+02 (-0.1608349E+02)
number of electron 136.0000007 magnetization -0.2371939
augmentation part -7.9247157 magnetization 0.0980153
Broyden mixing:
rms(total) = 0.13838E+02 rms(broyden)= 0.13838E+02
rms(prec ) = 0.14090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
1.9377 1.7049 1.1319 1.1319 0.6325 0.4667 0.4667 0.4184 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1935.87686064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.92730752
PAW double counting = 1552833.83839131 -1552281.35205097
entropy T*S EENTRO = 0.03304571
eigenvalues EBANDS = -591.59259572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.17102588 eV
energy without entropy = 382.13798017 energy(sigma->0) = 382.16001064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4161102E-01 (-0.2759741E+01)
number of electron 136.0000008 magnetization -0.0788787
augmentation part -8.0139274 magnetization -0.1734755
Broyden mixing:
rms(total) = 0.23557E+02 rms(broyden)= 0.23557E+02
rms(prec ) = 0.23725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
2.5050 1.1518 1.1518 1.1897 0.5862 0.5862 0.4409 0.4409 0.4472 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1925.34744680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.24826138
PAW double counting = 1639016.38758998 -1638463.70484321
entropy T*S EENTRO = -0.01236936
eigenvalues EBANDS = -601.99365806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.12941487 eV
energy without entropy = 382.14178422 energy(sigma->0) = 382.13353799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1503184E+02 (-0.2004828E+01)
number of electron 136.0000009 magnetization -0.0370176
augmentation part -7.9342132 magnetization -0.0456294
Broyden mixing:
rms(total) = 0.16511E+02 rms(broyden)= 0.16511E+02
rms(prec ) = 0.16624E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
2.5916 1.2106 1.2106 1.1600 0.6000 0.6000 0.4568 0.4568 0.4167 0.3296
0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1888.17746532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.10178792
PAW double counting = 1489021.78862493 -1488468.62602339
entropy T*S EENTRO = -0.00855932
eigenvalues EBANDS = -622.76193675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.16125594 eV
energy without entropy = 397.16981526 energy(sigma->0) = 397.16410905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5344467E+01 (-0.5768198E+00)
number of electron 136.0000008 magnetization -0.0328747
augmentation part -7.9467666 magnetization -0.2287962
Broyden mixing:
rms(total) = 0.13015E+02 rms(broyden)= 0.13015E+02
rms(prec ) = 0.13103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
2.5700 1.2045 1.2045 1.1466 0.5632 0.5632 0.4370 0.4370 0.3757 0.3757
0.2269 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1875.78096479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.66405972
PAW double counting = 1446251.53106658 -1445698.22292599
entropy T*S EENTRO = -0.00347848
eigenvalues EBANDS = -629.40231836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.50572296 eV
energy without entropy = 402.50920143 energy(sigma->0) = 402.50688245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3896667E+00 (-0.4855329E-01)
number of electron 136.0000008 magnetization -0.0263762
augmentation part -7.9372427 magnetization -0.2352067
Broyden mixing:
rms(total) = 0.10689E+02 rms(broyden)= 0.10689E+02
rms(prec ) = 0.10794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
2.4444 1.2282 1.2282 1.1273 0.5835 0.5835 0.4940 0.4940 0.4099 0.4099
0.3073 0.3073 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1143.03938398
-Hartree energ DENC = -1875.29188104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.70453870
PAW double counting = 1448119.11324501 -1447565.81145182
entropy T*S EENTRO = 0.00392379
eigenvalues EBANDS = -629.46231129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.89538966 eV
energy without entropy = 402.89146587 energy(sigma->0) = 402.89408173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------