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 10:56:44
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 0.195 0.957 0.331- 21 2.10 31 2.11 20 2.52
2 0.929 0.615 0.254- 30 1.83
3 0.576 0.225 0.561- 32 2.32
4 0.600 0.869 0.086-
5 0.843 0.773 0.716- 23 1.52
6 0.189 0.184 0.486- 14 0.61 9 0.95 32 1.95
7 0.965 0.850 0.403- 21 1.31
8 0.763 0.431 0.302-
9 0.128 0.225 0.466- 6 0.95 14 1.33 32 1.83
10 0.336 0.717 0.981-
11 0.554 0.318 0.334- 32 2.27
12 0.652 0.976 0.828- 17 0.45 15 0.86
13 0.359 0.298 0.836-
14 0.208 0.181 0.541- 6 0.61 9 1.33 32 2.16
15 0.680 0.934 0.840- 12 0.86 17 1.25 23 2.46
16 0.797 0.207 0.315-
17 0.672 0.998 0.828- 12 0.45 15 1.25
18 0.355 0.486 0.958- 19 2.15 26 2.46
19 0.311 0.526 0.777- 25 1.56 26 1.67 18 2.15 24 2.31
20 0.512 0.973 0.387- 31 2.33 1 2.52
21 0.107 0.856 0.336- 7 1.31 1 2.10
22 0.847 0.070 0.035-
23 0.861 0.833 0.804- 5 1.52 15 2.46
24 0.063 0.471 0.709- 25 1.24 19 2.31
25 0.141 0.526 0.698- 24 1.24 19 1.56
26 0.428 0.589 0.841- 19 1.67 18 2.46
27 0.455 0.450 0.578-
28 0.738 0.738 0.152-
29 0.971 0.864 0.092-
30 0.013 0.528 0.264- 2 1.83
31 0.268 0.978 0.515- 1 2.11 20 2.33
32 0.347 0.256 0.432- 9 1.83 6 1.95 14 2.16 11 2.27 3 2.32
33 0.263 0.896 0.948-
34 0.556 0.081 0.213-
35 0.397 0.218 0.096-
-----------------------------------------------------------------------------
| |
| 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)
0.195242750 0.957107830 0.331252560
0.928809100 0.614764580 0.253756700
0.575781820 0.224842630 0.560637200
0.599571350 0.868624370 0.086162740
0.842774910 0.773145120 0.715790980
0.188697920 0.184313410 0.486090570
0.965034470 0.849951950 0.403279930
0.762591370 0.431285070 0.301739190
0.127847620 0.224796710 0.465725980
0.335715080 0.717075620 0.981125570
0.554190730 0.318033070 0.333688400
0.651888610 0.976137310 0.828116820
0.358925180 0.298145610 0.835863560
0.208098780 0.181323740 0.540677610
0.679702890 0.934272200 0.839678870
0.796969400 0.207374650 0.314624990
0.671633880 0.997552030 0.828437820
0.354707960 0.485999600 0.958363330
0.311421600 0.526257800 0.776923000
0.511737290 0.972599150 0.386818080
0.106500230 0.856091280 0.335664480
0.846986680 0.069744170 0.034865740
0.860681110 0.832797190 0.803877780
0.063373910 0.471170870 0.708563760
0.141443730 0.526065350 0.698042750
0.428200150 0.588924170 0.840597140
0.455326500 0.450397550 0.577932450
0.738256040 0.738027200 0.151992950
0.971303650 0.863573780 0.091621640
0.012568490 0.528003090 0.264261070
0.267749160 0.977804720 0.515243820
0.347037950 0.256134710 0.432255350
0.263227730 0.895882540 0.948411370
0.556482580 0.080677150 0.213316100
0.396739930 0.217928140 0.095605980
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)
0.19524275 0.95710783 0.33125256
0.92880910 0.61476458 0.25375670
0.57578182 0.22484263 0.56063720
0.59957135 0.86862437 0.08616274
0.84277491 0.77314512 0.71579098
0.18869792 0.18431341 0.48609057
0.96503447 0.84995195 0.40327993
0.76259137 0.43128507 0.30173919
0.12784762 0.22479671 0.46572598
0.33571508 0.71707562 0.98112557
0.55419073 0.31803307 0.33368840
0.65188861 0.97613731 0.82811682
0.35892518 0.29814561 0.83586356
0.20809878 0.18132374 0.54067761
0.67970289 0.93427220 0.83967887
0.79696940 0.20737465 0.31462499
0.67163388 0.99755203 0.82843782
0.35470796 0.48599960 0.95836333
0.31142160 0.52625780 0.77692300
0.51173729 0.97259915 0.38681808
0.10650023 0.85609128 0.33566448
0.84698668 0.06974417 0.03486574
0.86068111 0.83279719 0.80387778
0.06337391 0.47117087 0.70856376
0.14144373 0.52606535 0.69804275
0.42820015 0.58892417 0.84059714
0.45532650 0.45039755 0.57793245
0.73825604 0.73802720 0.15199295
0.97130365 0.86357378 0.09162164
0.01256849 0.52800309 0.26426107
0.26774916 0.97780472 0.51524382
0.34703795 0.25613471 0.43225535
0.26322773 0.89588254 0.94841137
0.55648258 0.08067715 0.21331610
0.39673993 0.21792814 0.09560598
position of ions in cartesian coordinates (Angst):
1.49616472 18.81970697 3.58987012
7.11755701 12.08817741 2.75002733
4.41227366 4.42110312 6.07577110
4.59457521 17.07984785 0.93376802
6.45826841 15.20242981 7.75721296
1.44601103 3.62417301 5.26788989
7.39515565 16.71269019 4.37044945
5.84381393 8.48040146 3.27002605
0.97970910 4.42020019 5.04719353
2.57261823 14.09992962 10.63271289
4.24681898 6.25351606 3.61626795
4.99548761 19.19388554 8.97451729
2.75047955 5.86246694 9.05847072
1.59468176 3.56538683 5.85946384
5.20863122 18.37068770 9.09981823
6.10725621 4.07762848 3.40967282
5.14679759 19.61496532 8.97799605
2.71816257 9.55625873 10.38603258
2.38645486 10.34785975 8.41971655
3.92149403 19.12431435 4.19204811
0.81612191 16.83340845 3.63768324
6.49054363 1.37138659 0.37784909
6.59548541 16.37537443 8.71183251
0.48564061 9.26467993 7.67888969
1.08389745 10.34407558 7.56487077
3.28134057 11.58007485 9.10976976
3.48921250 8.85621207 6.26320422
5.65732986 14.51190264 1.64718712
7.44319700 16.98053759 0.99292753
0.09631360 10.38217756 2.86386592
2.05178859 19.22667199 5.58383124
2.65938651 5.03640242 4.68446361
2.01714042 17.61582797 10.27818060
4.26438166 1.58636287 2.31176204
3.04025776 4.28514281 1.03610686
--------------------------------------------------------------------------------------------------------
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 186688. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3183. 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 1379
Maximum index for augmentation-charges 1053 (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) : 0.1418982E+04 (-0.3885054E+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 = -372.03197996
-Hartree energ DENC = -2038.74773612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.88362962
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00225460
eigenvalues EBANDS = -217.60877410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1418.98201590 eV
energy without entropy = 1418.98427050 energy(sigma->0) = 1418.98276743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7066494E+03 (-0.6728527E+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 = -372.03197996
-Hartree energ DENC = -2038.74773612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.88362962
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01203799
eigenvalues EBANDS = -924.24836816
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.33263845 eV
energy without entropy = 712.34467644 energy(sigma->0) = 712.33665111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.2111005E+03 (-0.2065236E+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 = -372.03197996
-Hartree energ DENC = -2038.74773612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.88362962
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01888542
eigenvalues EBANDS = -1135.34197171
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 501.23218746 eV
energy without entropy = 501.25107289 energy(sigma->0) = 501.23848260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1968278E+02 (-0.1947463E+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 = -372.03197996
-Hartree energ DENC = -2038.74773612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.88362962
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02416163
eigenvalues EBANDS = -1155.01947228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 481.54941069 eV
energy without entropy = 481.57357232 energy(sigma->0) = 481.55746457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.7956049E+00 (-0.7924475E+00)
number of electron 135.9999957 magnetization 0.1579497
augmentation part -8.9852785 magnetization -0.2879421
Broyden mixing:
rms(total) = 0.18288E+03 rms(broyden)= 0.18288E+03
rms(prec ) = 0.18293E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2038.74773612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.88362962
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02224501
eigenvalues EBANDS = -1155.81699382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 480.75380576 eV
energy without entropy = 480.77605078 energy(sigma->0) = 480.76122077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.9051469E+02 (-0.8697618E+02)
number of electron 135.9999989 magnetization 0.1396862
augmentation part -8.5578933 magnetization 0.1211332
Broyden mixing:
rms(total) = 0.21552E+02 rms(broyden)= 0.21552E+02
rms(prec ) = 0.22056E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2406.14069046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.23340369
PAW double counting = 3246647.28653828 -3246094.03419905
entropy T*S EENTRO = 0.02853470
eigenvalues EBANDS = -703.69408827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.26849923 eV
energy without entropy = 571.23996454 energy(sigma->0) = 571.25898767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.4723798E+02 (-0.9688540E+02)
number of electron 135.9999955 magnetization 0.1371202
augmentation part -7.3548083 magnetization 0.0108332
Broyden mixing:
rms(total) = 0.34954E+02 rms(broyden)= 0.34954E+02
rms(prec ) = 0.35518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7845
1.1054 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2174.64080004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.10699848
PAW double counting = 2566062.73138109 -2565509.48336074
entropy T*S EENTRO = -0.00996068
eigenvalues EBANDS = -977.51555154
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 524.03051734 eV
energy without entropy = 524.04047801 energy(sigma->0) = 524.03383756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.9398394E+02 (-0.5024782E+02)
number of electron 135.9999960 magnetization 0.1322914
augmentation part -7.2369513 magnetization 0.1584324
Broyden mixing:
rms(total) = 0.26174E+02 rms(broyden)= 0.26174E+02
rms(prec ) = 0.26251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.3012 0.5745 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2266.91635017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.32529078
PAW double counting = 3101981.45243387 -3101428.78762587
entropy T*S EENTRO = -0.01797271
eigenvalues EBANDS = -793.44654914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 618.01445293 eV
energy without entropy = 618.03242563 energy(sigma->0) = 618.02044383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1269363E+02 (-0.1558479E+02)
number of electron 135.9999963 magnetization 0.1282140
augmentation part -7.6336678 magnetization 0.1515411
Broyden mixing:
rms(total) = 0.25547E+02 rms(broyden)= 0.25547E+02
rms(prec ) = 0.25727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
1.4393 0.6103 0.2562 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2297.16602309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.83313893
PAW double counting = 3290973.02969192 -3290420.74536477
entropy T*S EENTRO = -0.00274196
eigenvalues EBANDS = -777.01740933
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.32082158 eV
energy without entropy = 605.32356353 energy(sigma->0) = 605.32173556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.7996942E+01 (-0.2501491E+01)
number of electron 135.9999963 magnetization 0.1408976
augmentation part -7.7068701 magnetization 0.0501070
Broyden mixing:
rms(total) = 0.19122E+02 rms(broyden)= 0.19122E+02
rms(prec ) = 0.19276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
1.5791 0.7131 0.4764 0.4764 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2307.55251797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.77648409
PAW double counting = 3453040.59787012 -3452488.79753356
entropy T*S EENTRO = 0.00125918
eigenvalues EBANDS = -759.21063807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.31776335 eV
energy without entropy = 613.31650416 energy(sigma->0) = 613.31734362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.3732939E+01 (-0.3479071E+01)
number of electron 135.9999969 magnetization 0.2113901
augmentation part -7.9438389 magnetization -0.2863113
Broyden mixing:
rms(total) = 0.19083E+02 rms(broyden)= 0.19083E+02
rms(prec ) = 0.19310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
2.0292 0.7902 0.7902 0.7123 0.3385 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2346.60874812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.57118269
PAW double counting = 3439373.11104173 -3438822.03953281
entropy T*S EENTRO = 0.00419012
eigenvalues EBANDS = -717.90087358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 617.05070237 eV
energy without entropy = 617.04651226 energy(sigma->0) = 617.04930567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.7764955E+01 (-0.9084338E+01)
number of electron 135.9999982 magnetization 0.2404382
augmentation part -8.7054290 magnetization -0.5080359
Broyden mixing:
rms(total) = 0.21148E+02 rms(broyden)= 0.21148E+02
rms(prec ) = 0.21426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
2.3414 0.7354 0.7322 0.7322 0.3334 0.3334 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2332.73604346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.38218618
PAW double counting = 3536336.47991039 -3535785.87886407
entropy T*S EENTRO = 0.02810806
eigenvalues EBANDS = -739.28098486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.28574760 eV
energy without entropy = 609.25763954 energy(sigma->0) = 609.27637824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.9237444E+01 (-0.5963839E+01)
number of electron 135.9999967 magnetization 0.2453460
augmentation part -7.8482486 magnetization -0.2271190
Broyden mixing:
rms(total) = 0.32132E+02 rms(broyden)= 0.32132E+02
rms(prec ) = 0.32176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
2.4292 0.7526 0.7118 0.7118 0.3341 0.3341 0.1804 0.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2330.11677070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.73706443
PAW double counting = 3724870.51673796 -3724320.31737633
entropy T*S EENTRO = 0.02238594
eigenvalues EBANDS = -732.90052894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 618.52319123 eV
energy without entropy = 618.50080529 energy(sigma->0) = 618.51572925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3562814E+01 (-0.1051571E+01)
number of electron 135.9999963 magnetization 0.2474969
augmentation part -7.7449645 magnetization -0.2504696
Broyden mixing:
rms(total) = 0.34796E+02 rms(broyden)= 0.34796E+02
rms(prec ) = 0.34850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.4460 0.7548 0.7088 0.7088 0.3350 0.3350 0.1680 0.1255 0.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2321.86329085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.91832955
PAW double counting = 3746956.59331086 -3746406.41333135
entropy T*S EENTRO = 0.00636806
eigenvalues EBANDS = -744.50015811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.96037678 eV
energy without entropy = 614.95400872 energy(sigma->0) = 614.95825410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7934960E+00 (-0.1165823E+00)
number of electron 135.9999962 magnetization 0.2350285
augmentation part -7.7167402 magnetization -0.3070417
Broyden mixing:
rms(total) = 0.35971E+02 rms(broyden)= 0.35971E+02
rms(prec ) = 0.36026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6118
2.4386 0.7407 0.7212 0.7212 0.3340 0.3340 0.2131 0.2131 0.2008 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2320.10003399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.95889237
PAW double counting = 3749037.99541203 -3748487.82626706
entropy T*S EENTRO = 0.01512798
eigenvalues EBANDS = -747.01427356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.16688078 eV
energy without entropy = 614.15175279 energy(sigma->0) = 614.16183812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2929425E+01 (-0.3013651E+00)
number of electron 135.9999963 magnetization 0.2281310
augmentation part -7.6998453 magnetization -0.1930646
Broyden mixing:
rms(total) = 0.31811E+02 rms(broyden)= 0.31811E+02
rms(prec ) = 0.31854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
2.5605 0.6965 0.6965 0.6957 0.3782 0.3782 0.3543 0.3543 0.2999 0.2999
0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2326.90231085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.74833373
PAW double counting = 3774938.35208664 -3774388.20764874
entropy T*S EENTRO = 0.01001449
eigenvalues EBANDS = -737.46331007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 617.09630547 eV
energy without entropy = 617.08629098 energy(sigma->0) = 617.09296731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3468974E+01 (-0.3773284E+00)
number of electron 135.9999963 magnetization 0.1956765
augmentation part -7.7095365 magnetization 0.2980457
Broyden mixing:
rms(total) = 0.33449E+02 rms(broyden)= 0.33449E+02
rms(prec ) = 0.33509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
2.5924 0.7062 0.6969 0.6969 0.4173 0.4173 0.3359 0.3359 0.3143 0.3143
0.2357 0.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2324.24106173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.52665516
PAW double counting = 3865744.31763271 -3865194.40692610
entropy T*S EENTRO = 0.06418340
eigenvalues EBANDS = -743.63564945
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.62733141 eV
energy without entropy = 613.56314801 energy(sigma->0) = 613.60593694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1916968E+01 (-0.1912164E+00)
number of electron 135.9999962 magnetization -0.1422475
augmentation part -7.6937083 magnetization -0.2025111
Broyden mixing:
rms(total) = 0.34496E+02 rms(broyden)= 0.34496E+02
rms(prec ) = 0.34560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
2.7774 0.8031 0.8031 0.7296 0.7296 0.6829 0.3872 0.3872 0.3421 0.3421
0.2744 0.2744 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2320.12489778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.53568429
PAW double counting = 3919766.44991660 -3919216.60285761
entropy T*S EENTRO = -0.01508942
eigenvalues EBANDS = -749.51683199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 611.71036324 eV
energy without entropy = 611.72545267 energy(sigma->0) = 611.71539305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3599827E+01 (-0.4508804E+01)
number of electron 135.9999961 magnetization -0.3204430
augmentation part -7.6049060 magnetization 0.2158978
Broyden mixing:
rms(total) = 0.28598E+02 rms(broyden)= 0.28598E+02
rms(prec ) = 0.28668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
2.8793 0.9972 0.9972 0.6964 0.6964 0.6863 0.3732 0.3732 0.3612 0.3612
0.2944 0.2944 0.2250 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2329.34904609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.21683990
PAW double counting = 4429448.04899842 -4428898.74026003
entropy T*S EENTRO = 0.00908477
eigenvalues EBANDS = -738.49755482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 615.31019009 eV
energy without entropy = 615.30110532 energy(sigma->0) = 615.30716183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.6833750E+01 (-0.9282091E+00)
number of electron 135.9999962 magnetization -0.3841216
augmentation part -7.5706678 magnetization 0.4920124
Broyden mixing:
rms(total) = 0.26646E+02 rms(broyden)= 0.26646E+02
rms(prec ) = 0.26710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6704
2.9254 1.0910 1.0910 0.7115 0.6684 0.6684 0.3685 0.3685 0.3734 0.3734
0.3291 0.3291 0.2631 0.2631 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2340.91767946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.84689978
PAW double counting = 4595214.70654735 -4594665.46534112
entropy T*S EENTRO = 0.00252839
eigenvalues EBANDS = -723.39102288
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.14394024 eV
energy without entropy = 622.14141185 energy(sigma->0) = 622.14309744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.3744464E+01 (-0.3585184E+00)
number of electron 135.9999962 magnetization -0.3881862
augmentation part -7.6003078 magnetization 1.0770437
Broyden mixing:
rms(total) = 0.23169E+02 rms(broyden)= 0.23169E+02
rms(prec ) = 0.23235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
2.9390 1.0984 1.0984 0.7118 0.6664 0.6664 0.3691 0.3691 0.3837 0.3837
0.3284 0.3284 0.2660 0.2660 0.2330 0.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -372.03197996
-Hartree energ DENC = -2347.01794542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.32466485
PAW double counting = 4589787.10778546 -4589237.69794389
entropy T*S EENTRO = 0.01513201
eigenvalues EBANDS = -714.24976697
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 625.88840407 eV
energy without entropy = 625.87327206 energy(sigma->0) = 625.88336007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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