vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 15:42:18
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.212 0.351- 23 1.32 6 1.38 29 1.55 5 1.68 32 2.03 10 2.05
2 0.427 0.927 0.637- 24 2.36
3 0.865 0.599 0.673- 12 2.52
4 0.725 0.771 0.879-
5 0.022 0.177 0.301- 1 1.68 29 1.93 23 2.12 6 2.24 32 2.50
6 0.176 0.195 0.473- 10 1.05 1 1.38 29 1.49 23 1.52 5 2.24
7 0.695 0.954 0.253- 21 1.55 26 2.41
8 0.635 0.685 0.532- 15 1.48 35 1.56 12 2.38 27 2.66
9 0.160 0.719 0.903- 31 1.73
10 0.285 0.177 0.521- 6 1.05 23 1.63 29 1.71 1 2.05
11 0.582 0.293 0.672- 17 1.85 20 2.12
12 0.547 0.626 0.713- 8 2.38 3 2.52 14 2.56
13 0.462 0.956 0.929- 24 1.63 28 1.95 26 2.66
14 0.453 0.501 0.702- 12 2.56
15 0.737 0.730 0.614- 35 0.13 8 1.48
16 0.434 0.371 0.114-
17 0.595 0.324 0.833- 20 1.50 11 1.85 18 2.26
18 0.774 0.237 0.878- 20 2.23 17 2.26
19 0.753 0.830 0.385-
20 0.776 0.338 0.786- 17 1.50 11 2.12 18 2.23
21 0.637 0.010 0.346- 7 1.55
22 0.688 0.459 0.905-
23 0.266 0.150 0.379- 29 0.52 1 1.32 6 1.52 10 1.63 5 2.12
24 0.411 0.001 0.808- 13 1.63 2 2.36
25 0.119 0.485 0.090-
26 0.742 0.000 0.050- 7 2.41 13 2.66
27 0.469 0.596 0.391- 8 2.66
28 0.285 0.976 0.053- 13 1.95
29 0.212 0.136 0.391- 23 0.52 6 1.49 1 1.55 10 1.71 5 1.93
30 0.014 0.916 0.472-
31 0.315 0.772 0.966- 9 1.73
32 0.120 0.295 0.261- 1 2.03 5 2.50
33 0.913 0.257 0.056-
34 0.655 0.730 0.337-
35 0.735 0.737 0.615- 15 0.13 8 1.56
-----------------------------------------------------------------------------
| |
| 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)
0.208038770 0.211590010 0.351278200
0.426841820 0.927043810 0.637065630
0.864583210 0.599040190 0.672613270
0.724993580 0.770592910 0.879165990
0.021601590 0.176509130 0.301345400
0.175924760 0.195440740 0.473212860
0.694720820 0.954498540 0.253118280
0.634931780 0.685032630 0.531932510
0.159761640 0.719021840 0.902569100
0.285339580 0.176725290 0.520611210
0.581840150 0.293120380 0.672468110
0.547459930 0.625612010 0.713433180
0.461834290 0.956145170 0.929159970
0.453151070 0.500640090 0.702366630
0.737068150 0.730116320 0.614302450
0.433961000 0.370773290 0.113942970
0.595197490 0.324245950 0.832929280
0.773793800 0.236582180 0.878308530
0.752980760 0.830469000 0.385013230
0.775788610 0.337978370 0.785858960
0.636708700 0.010270940 0.346082120
0.687710800 0.459077580 0.904894450
0.266315700 0.150184000 0.378550750
0.410956010 0.001252710 0.808058810
0.119450450 0.484500550 0.090418880
0.742326060 0.000175450 0.049806210
0.468736780 0.595700810 0.390638840
0.284731010 0.976356460 0.053435540
0.212244800 0.136093610 0.390991330
0.014450030 0.915991180 0.472063420
0.314680530 0.772218670 0.966371950
0.119726500 0.295471940 0.260917520
0.913333010 0.256884690 0.056401780
0.654997240 0.729703200 0.337391650
0.734891950 0.736827960 0.615233070
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)
0.20803877 0.21159001 0.35127820
0.42684182 0.92704381 0.63706563
0.86458321 0.59904019 0.67261327
0.72499358 0.77059291 0.87916599
0.02160159 0.17650913 0.30134540
0.17592476 0.19544074 0.47321286
0.69472082 0.95449854 0.25311828
0.63493178 0.68503263 0.53193251
0.15976164 0.71902184 0.90256910
0.28533958 0.17672529 0.52061121
0.58184015 0.29312038 0.67246811
0.54745993 0.62561201 0.71343318
0.46183429 0.95614517 0.92915997
0.45315107 0.50064009 0.70236663
0.73706815 0.73011632 0.61430245
0.43396100 0.37077329 0.11394297
0.59519749 0.32424595 0.83292928
0.77379380 0.23658218 0.87830853
0.75298076 0.83046900 0.38501323
0.77578861 0.33797837 0.78585896
0.63670870 0.01027094 0.34608212
0.68771080 0.45907758 0.90489445
0.26631570 0.15018400 0.37855075
0.41095601 0.00125271 0.80805881
0.11945045 0.48450055 0.09041888
0.74232606 0.00017545 0.04980621
0.46873678 0.59570081 0.39063884
0.28473101 0.97635646 0.05343554
0.21224480 0.13609361 0.39099133
0.01445003 0.91599118 0.47206342
0.31468053 0.77221867 0.96637195
0.11972650 0.29547194 0.26091752
0.91333301 0.25688469 0.05640178
0.65499724 0.72970320 0.33739165
0.73489195 0.73682796 0.61523307
position of ions in cartesian coordinates (Angst):
1.59422190 4.16051553 3.80689319
3.27093155 18.22855514 6.90404587
6.62538760 11.77898716 7.28928489
5.55569830 15.15224545 9.52775042
0.16553514 3.47071667 3.26575845
1.34812903 3.84297081 5.12833080
5.32371512 18.76840024 2.74310861
4.86554572 13.46986511 5.76469091
1.22426942 14.13819834 9.78137600
2.18658574 3.47496705 5.64199904
4.45869925 5.76365534 7.28771175
4.19524019 12.30147151 7.73166086
3.53908235 18.80077809 10.06954818
3.47254196 9.84413615 7.61172978
5.64822694 14.35635021 6.65735537
3.32548654 7.29055228 1.23482959
4.56105789 6.37568054 9.02667117
5.92965927 4.65193906 9.51845790
5.77016686 16.32959499 4.17248848
5.94494570 6.64570249 8.51655787
4.87916244 0.20195852 3.75058192
5.26999663 9.02688836 9.80657643
2.04080384 2.95308301 4.10245290
3.14919700 0.02463216 8.75714342
0.91536074 9.52678276 0.97989291
5.68851883 0.00344989 0.53976285
3.59197682 11.71332460 4.23345468
2.18192220 19.19819471 0.57909484
1.62645313 2.67602226 4.23727470
0.11073202 18.01122617 5.11587402
2.41142837 15.18421293 10.47282408
0.91747614 5.80989430 2.82763100
6.99896219 5.05114935 0.61124075
5.01930935 14.34822699 3.65640103
5.63155050 14.48832186 6.66744074
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3162. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1049 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1431598E+04 (-0.3938701E+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 = -120.51619572
-Hartree energ DENC = -2229.19181893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37657550
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00425887
eigenvalues EBANDS = -273.56943717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1431.59810411 eV
energy without entropy = 1431.60236298 energy(sigma->0) = 1431.59952374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7365325E+03 (-0.7070300E+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 = -120.51619572
-Hartree energ DENC = -2229.19181893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37657550
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01641801
eigenvalues EBANDS = -1010.08975217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 695.06562997 eV
energy without entropy = 695.08204798 energy(sigma->0) = 695.07110264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1708707E+03 (-0.1652136E+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 = -120.51619572
-Hartree energ DENC = -2229.19181893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37657550
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02132987
eigenvalues EBANDS = -1180.95553490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 524.19493538 eV
energy without entropy = 524.21626525 energy(sigma->0) = 524.20204533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1311317E+02 (-0.1277626E+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 = -120.51619572
-Hartree energ DENC = -2229.19181893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37657550
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03205800
eigenvalues EBANDS = -1194.05797714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 511.08176500 eV
energy without entropy = 511.11382301 energy(sigma->0) = 511.09245101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.7565868E+00 (-0.7389690E+00)
number of electron 135.9999982 magnetization 0.0928633
augmentation part -10.0590846 magnetization 0.0774052
Broyden mixing:
rms(total) = 0.26435E+03 rms(broyden)= 0.26435E+03
rms(prec ) = 0.26439E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2229.19181893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37657550
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01779462
eigenvalues EBANDS = -1194.82882736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 510.32517817 eV
energy without entropy = 510.34297279 energy(sigma->0) = 510.33110971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3591702E+02 (-0.1507544E+03)
number of electron 135.9999971 magnetization 0.0227354
augmentation part -9.2577747 magnetization 0.2837824
Broyden mixing:
rms(total) = 0.10345E+03 rms(broyden)= 0.10345E+03
rms(prec ) = 0.10367E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
1.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2663.09701904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.96351343
PAW double counting = 4192502.15768718 -4191948.65838678
entropy T*S EENTRO = 0.01077883
eigenvalues EBANDS = -729.77894078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.24219796 eV
energy without entropy = 546.23141913 energy(sigma->0) = 546.23860501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.3510497E+03 (-0.5855266E+03)
number of electron 136.0000020 magnetization 0.0527187
augmentation part -6.9504552 magnetization -0.3476492
Broyden mixing:
rms(total) = 0.11112E+03 rms(broyden)= 0.11112E+03
rms(prec ) = 0.11185E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
1.2138 0.4829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2218.87122932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.31299818
PAW double counting = 8303546.48430947 -8302992.45164685
entropy T*S EENTRO = -0.00161750
eigenvalues EBANDS = -1519.22588601
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 195.19252358 eV
energy without entropy = 195.19414108 energy(sigma->0) = 195.19306275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4747872E+03 (-0.2382821E+03)
number of electron 136.0000017 magnetization 0.0334001
augmentation part -7.4142198 magnetization 0.4027386
Broyden mixing:
rms(total) = 0.89993E+02 rms(broyden)= 0.89993E+02
rms(prec ) = 0.90059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
1.1940 0.3630 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2397.74232293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.31581594
PAW double counting = 6835480.11222262 -6834926.16479819
entropy T*S EENTRO = -0.02160780
eigenvalues EBANDS = -866.45956024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 669.97970948 eV
energy without entropy = 670.00131729 energy(sigma->0) = 669.98691208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5708702E+02 (-0.5145408E+02)
number of electron 136.0000005 magnetization 0.0336117
augmentation part -8.4597860 magnetization 0.2227779
Broyden mixing:
rms(total) = 0.39794E+02 rms(broyden)= 0.39794E+02
rms(prec ) = 0.39895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5475
1.2417 0.4063 0.2711 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2409.85007258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.07254627
PAW double counting = 6513756.00259730 -6513202.51040171
entropy T*S EENTRO = -0.03590996
eigenvalues EBANDS = -912.21256953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 612.89268923 eV
energy without entropy = 612.92859918 energy(sigma->0) = 612.90465921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5636059E+01 (-0.5044184E+01)
number of electron 136.0000001 magnetization 0.0374896
augmentation part -8.5999324 magnetization 0.0116292
Broyden mixing:
rms(total) = 0.28197E+02 rms(broyden)= 0.28197E+02
rms(prec ) = 0.28286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4693
1.2227 0.3875 0.3070 0.3070 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2427.63054635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.28171831
PAW double counting = 6790778.79793925 -6790225.72815181
entropy T*S EENTRO = 0.03991268
eigenvalues EBANDS = -889.24027928
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 618.52874815 eV
energy without entropy = 618.48883547 energy(sigma->0) = 618.51544392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1358361E+01 (-0.3254649E+00)
number of electron 136.0000000 magnetization 0.0603150
augmentation part -8.6363628 magnetization 0.0317098
Broyden mixing:
rms(total) = 0.25939E+02 rms(broyden)= 0.25939E+02
rms(prec ) = 0.26030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
1.4623 0.5457 0.5457 0.5071 0.4373 0.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2431.16507786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.14601520
PAW double counting = 6892302.01724342 -6891749.03372521
entropy T*S EENTRO = 0.04350422
eigenvalues EBANDS = -884.40041213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 619.88710921 eV
energy without entropy = 619.84360499 energy(sigma->0) = 619.87260781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.9025926E+01 (-0.3066897E+01)
number of electron 135.9999997 magnetization 0.1248874
augmentation part -8.5996573 magnetization 0.1060941
Broyden mixing:
rms(total) = 0.32511E+02 rms(broyden)= 0.32511E+02
rms(prec ) = 0.32566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
1.5307 0.6025 0.6025 0.6075 0.6075 0.5375 0.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2465.43645212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.88956025
PAW double counting = 8288170.13264874 -8287617.69416129
entropy T*S EENTRO = -0.01433116
eigenvalues EBANDS = -841.75670039
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 628.91303550 eV
energy without entropy = 628.92736666 energy(sigma->0) = 628.91781255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2107927E+01 (-0.7924481E+01)
number of electron 136.0000001 magnetization 0.2246310
augmentation part -8.6429231 magnetization 0.1972582
Broyden mixing:
rms(total) = 0.61902E+02 rms(broyden)= 0.61902E+02
rms(prec ) = 0.61962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
1.7231 1.0002 1.0002 0.4924 0.4924 0.5135 0.5135 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2477.28574023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.51037180
PAW double counting = 10289787.44176190-10289235.55140857
entropy T*S EENTRO = -0.01566329
eigenvalues EBANDS = -832.84506153
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 626.80510845 eV
energy without entropy = 626.82077174 energy(sigma->0) = 626.81032955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.6295764E+01 (-0.9373099E+01)
number of electron 135.9999996 magnetization 0.2821932
augmentation part -8.7485376 magnetization 0.1323238
Broyden mixing:
rms(total) = 0.10207E+03 rms(broyden)= 0.10207E+03
rms(prec ) = 0.10210E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
1.8255 1.8255 0.4940 0.4940 0.8337 0.4986 0.4986 0.4861 0.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2508.59245420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.90358783
PAW double counting = 12769184.53378183-12768633.68750999
entropy T*S EENTRO = 0.03926847
eigenvalues EBANDS = -796.86021812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.10087213 eV
energy without entropy = 633.06160366 energy(sigma->0) = 633.08778264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7480958E+01 (-0.3670235E+01)
number of electron 135.9999988 magnetization 0.2848742
augmentation part -9.2583514 magnetization 0.1350197
Broyden mixing:
rms(total) = 0.11205E+03 rms(broyden)= 0.11205E+03
rms(prec ) = 0.11206E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
1.8244 1.8244 0.4940 0.4940 0.8343 0.4987 0.4987 0.4866 0.3661 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2553.03445332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.33991892
PAW double counting = 13337579.38944929-13337029.40569486
entropy T*S EENTRO = -0.03343376
eigenvalues EBANDS = -745.56571060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.58182981 eV
energy without entropy = 640.61526357 energy(sigma->0) = 640.59297440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1633922E+00 (-0.7208439E+00)
number of electron 135.9999988 magnetization 0.3111851
augmentation part -8.8957888 magnetization 0.1610168
Broyden mixing:
rms(total) = 0.11640E+03 rms(broyden)= 0.11640E+03
rms(prec ) = 0.11642E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
1.9105 1.9105 0.8619 0.5116 0.5116 0.5270 0.5270 0.5122 0.3804 0.1799
0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2550.64225640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.40098011
PAW double counting = 13351632.27942287-13351082.31754961
entropy T*S EENTRO = -0.01410664
eigenvalues EBANDS = -748.05768449
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.41843760 eV
energy without entropy = 640.43254423 energy(sigma->0) = 640.42313981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.8793349E+01 (-0.3088623E+01)
number of electron 135.9999987 magnetization 0.3017335
augmentation part -9.6600909 magnetization 0.2844418
Broyden mixing:
rms(total) = 0.11186E+03 rms(broyden)= 0.11186E+03
rms(prec ) = 0.11188E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
1.9055 1.9055 0.5391 0.5391 0.6606 0.6606 0.7793 0.4638 0.4638 0.4301
0.3335 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2573.86021654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.19075160
PAW double counting = 12637832.14024890-12637282.63940881
entropy T*S EENTRO = -0.03213218
eigenvalues EBANDS = -734.36424281
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.62508893 eV
energy without entropy = 631.65722111 energy(sigma->0) = 631.63579966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2243475E+01 (-0.6842907E+00)
number of electron 135.9999986 magnetization 0.2654951
augmentation part -9.6415747 magnetization 0.3888492
Broyden mixing:
rms(total) = 0.10436E+03 rms(broyden)= 0.10436E+03
rms(prec ) = 0.10438E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
1.9171 1.9171 0.9107 0.9107 0.7758 0.5206 0.5206 0.4794 0.4794 0.4243
0.3461 0.2345 0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2580.36522284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.88565752
PAW double counting = 11980654.27569787-11980104.93932260
entropy T*S EENTRO = -0.01340418
eigenvalues EBANDS = -725.77511898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.86856373 eV
energy without entropy = 633.88196790 energy(sigma->0) = 633.87303179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5620371E+01 (-0.7648065E+00)
number of electron 135.9999984 magnetization 0.2321321
augmentation part -9.6489694 magnetization 0.1371217
Broyden mixing:
rms(total) = 0.92982E+02 rms(broyden)= 0.92982E+02
rms(prec ) = 0.93009E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
1.8532 1.8532 1.5814 1.5814 0.5137 0.5137 0.7282 0.5032 0.5032 0.5265
0.3422 0.3269 0.3269 0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2600.62576638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.76526272
PAW double counting = 10927053.88628190-10926505.04255124
entropy T*S EENTRO = -0.02388892
eigenvalues EBANDS = -711.75221190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 628.24819271 eV
energy without entropy = 628.27208163 energy(sigma->0) = 628.25615568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1010043E+02 (-0.9262044E+00)
number of electron 135.9999980 magnetization 0.1919120
augmentation part -9.6238721 magnetization 0.2085631
Broyden mixing:
rms(total) = 0.68940E+02 rms(broyden)= 0.68940E+02
rms(prec ) = 0.68981E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
2.0843 2.0843 1.6032 1.6032 0.5150 0.5150 0.4967 0.4967 0.5856 0.5856
0.5479 0.5479 0.3181 0.2868 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2642.20109870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.15066622
PAW double counting = 9219077.81574347 -9218530.12049247
entropy T*S EENTRO = 0.01194160
eigenvalues EBANDS = -681.77925477
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 618.14776489 eV
energy without entropy = 618.13582329 energy(sigma->0) = 618.14378436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4966284E+01 (-0.6115138E+00)
number of electron 135.9999978 magnetization 0.1964108
augmentation part -9.6255460 magnetization -0.0754913
Broyden mixing:
rms(total) = 0.47427E+02 rms(broyden)= 0.47427E+02
rms(prec ) = 0.47487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8099
1.9534 1.9534 1.7934 1.7934 0.5160 0.5160 0.6190 0.6190 0.6594 0.5025
0.5025 0.5042 0.3437 0.2933 0.2933 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2661.18747655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.73100992
PAW double counting = 8023968.92582006 -8023421.87673803
entropy T*S EENTRO = -0.00891340
eigenvalues EBANDS = -668.51179275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.18148139 eV
energy without entropy = 613.19039479 energy(sigma->0) = 613.18445252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4731833E+01 (-0.2250002E+00)
number of electron 135.9999978 magnetization 0.1551889
augmentation part -9.6537786 magnetization 0.0588300
Broyden mixing:
rms(total) = 0.44869E+02 rms(broyden)= 0.44869E+02
rms(prec ) = 0.44932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
2.3374 2.3374 1.6904 1.6904 0.8571 0.8571 0.5159 0.5159 0.6674 0.5032
0.5032 0.5283 0.4303 0.4303 0.2970 0.2970 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2649.38447385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.53416662
PAW double counting = 8066621.71751288 -8066074.36421113
entropy T*S EENTRO = -0.01944917
eigenvalues EBANDS = -675.07348951
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 617.91331457 eV
energy without entropy = 617.93276374 energy(sigma->0) = 617.91979762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1399767E+02 (-0.7886260E+00)
number of electron 135.9999980 magnetization 0.1430961
augmentation part -9.6805666 magnetization -0.2806403
Broyden mixing:
rms(total) = 0.31747E+02 rms(broyden)= 0.31747E+02
rms(prec ) = 0.31811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
2.4170 2.4170 1.7095 1.7095 0.8747 0.8747 0.5158 0.5158 0.6855 0.5025
0.5025 0.5220 0.4355 0.4355 0.2974 0.2974 0.0952 0.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2616.27299687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.39128017
PAW double counting = 7589079.39710857 -7588531.31329888
entropy T*S EENTRO = 0.00212050
eigenvalues EBANDS = -693.08226232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.91098280 eV
energy without entropy = 631.90886230 energy(sigma->0) = 631.91027597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4462146E+01 (-0.2623872E+00)
number of electron 135.9999981 magnetization 0.1549228
augmentation part -9.7074330 magnetization -0.4628007
Broyden mixing:
rms(total) = 0.22405E+02 rms(broyden)= 0.22405E+02
rms(prec ) = 0.22482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
2.4774 2.4774 1.6536 1.6536 0.9188 0.9188 0.5156 0.5156 0.6703 0.5816
0.5063 0.5063 0.3716 0.3716 0.3873 0.3873 0.2963 0.2963 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2606.35273350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.81218167
PAW double counting = 7263469.15948591 -7262920.85330526
entropy T*S EENTRO = 0.00512649
eigenvalues EBANDS = -698.34485492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.37312903 eV
energy without entropy = 636.36800254 energy(sigma->0) = 636.37142020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1220366E+01 (-0.6791950E-01)
number of electron 135.9999981 magnetization 0.2181443
augmentation part -9.6873058 magnetization -0.3904066
Broyden mixing:
rms(total) = 0.14716E+02 rms(broyden)= 0.14716E+02
rms(prec ) = 0.14829E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
2.6012 2.6012 1.6140 1.6140 0.9194 0.9194 0.5156 0.5156 0.7746 0.7746
0.7977 0.5040 0.5040 0.5867 0.4198 0.4198 0.2984 0.2984 0.2849 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -120.51619572
-Hartree energ DENC = -2606.16774677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.74450387
PAW double counting = 6977317.20632971 -6976768.90212788
entropy T*S EENTRO = -0.01774624
eigenvalues EBANDS = -697.35230154
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.59349539 eV
energy without entropy = 637.61124163 energy(sigma->0) = 637.59941080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
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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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