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 2024.09.04 15:38:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
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 = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.724 0.727 0.658- 10 2.20
2 0.205 0.336 0.164- 28 1.95 16 2.42 6 2.51
3 0.799 0.657 0.327-
4 0.542 0.413 0.871- 6 2.38
5 0.816 0.043 0.267-
6 0.380 0.426 0.057- 4 2.38 2 2.51 21 2.52
7 0.853 0.589 0.904- 23 1.84 30 2.26 13 2.47
8 0.569 0.453 0.474- 20 1.85
9 0.413 0.230 0.373-
10 0.827 0.628 0.595- 1 2.20 17 2.53
11 0.519 0.617 0.469-
12 0.115 0.736 0.942- 30 2.22 27 2.41
13 0.574 0.540 0.975- 23 2.17 7 2.47
14 0.177 0.110 0.895- 19 0.91
15 0.706 0.295 0.006- 16 2.07
16 0.919 0.348 0.073- 15 2.07 2 2.42
17 0.152 0.606 0.584- 10 2.53
18 0.021 0.465 0.858- 23 1.87
19 0.076 0.132 0.912- 14 0.91
20 0.628 0.437 0.311- 8 1.85
21 0.149 0.484 0.184- 6 2.52
22 0.558 0.889 0.707- 32 0.16
23 0.835 0.500 0.950- 7 1.84 18 1.87 13 2.17
24 0.013 0.808 0.662-
25 0.624 0.881 0.318-
26 0.127 0.108 0.622-
27 0.316 0.740 0.772- 12 2.41
28 0.238 0.238 0.142- 34 0.90 2 1.95
29 0.815 0.271 0.541-
30 0.960 0.661 0.049- 33 0.34 12 2.22 7 2.26
31 0.967 0.002 0.002-
32 0.561 0.895 0.697- 22 0.16
33 0.963 0.662 0.080- 30 0.34
34 0.210 0.207 0.085- 28 0.90
35 0.913 0.707 0.200-
36 0.931 0.973 0.828-
-----------------------------------------------------------------------------
| |
| 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)
0.723666140 0.727094930 0.657517260
0.205199480 0.335516050 0.164390110
0.798702960 0.656818420 0.326593860
0.542133130 0.413026210 0.871053630
0.816109690 0.043227060 0.267481580
0.380410280 0.425817830 0.057325090
0.852695700 0.589278660 0.904415570
0.569274470 0.453068930 0.473877060
0.413238160 0.229883460 0.372941780
0.826636060 0.628362490 0.594551730
0.518590620 0.616616080 0.468790400
0.115095830 0.735831290 0.941921920
0.573713150 0.539862230 0.974538410
0.177008410 0.109665390 0.895385890
0.706257990 0.294755480 0.006339910
0.919247210 0.347794050 0.072548130
0.151593360 0.606125610 0.583930190
0.020986180 0.464765000 0.858099580
0.075955080 0.131920040 0.912096200
0.627907810 0.437188080 0.310519230
0.148832450 0.484463160 0.184124480
0.557522580 0.889146270 0.707419400
0.834684220 0.499591240 0.950142370
0.012673580 0.808273950 0.661635850
0.623534270 0.880824520 0.317960740
0.126938950 0.108064430 0.621828070
0.316088370 0.740139000 0.771562160
0.238384160 0.238102090 0.142210750
0.814670090 0.271451620 0.541033910
0.959875640 0.661126450 0.048993440
0.967123830 0.001718140 0.002426120
0.560656220 0.894780040 0.697095620
0.962553380 0.661951240 0.079927220
0.209612430 0.207168780 0.085127010
0.912943910 0.707360780 0.199825490
0.930548890 0.972763190 0.827748210
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
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
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 2 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 = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 37
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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.72366614 0.72709493 0.65751726
0.20519948 0.33551605 0.16439011
0.79870296 0.65681842 0.32659386
0.54213313 0.41302621 0.87105363
0.81610969 0.04322706 0.26748158
0.38041028 0.42581783 0.05732509
0.85269570 0.58927866 0.90441557
0.56927447 0.45306893 0.47387706
0.41323816 0.22988346 0.37294178
0.82663606 0.62836249 0.59455173
0.51859062 0.61661608 0.46879040
0.11509583 0.73583129 0.94192192
0.57371315 0.53986223 0.97453841
0.17700841 0.10966539 0.89538589
0.70625799 0.29475548 0.00633991
0.91924721 0.34779405 0.07254813
0.15159336 0.60612561 0.58393019
0.02098618 0.46476500 0.85809958
0.07595508 0.13192004 0.91209620
0.62790781 0.43718808 0.31051923
0.14883245 0.48446316 0.18412448
0.55752258 0.88914627 0.70741940
0.83468422 0.49959124 0.95014237
0.01267358 0.80827395 0.66163585
0.62353427 0.88082452 0.31796074
0.12693895 0.10806443 0.62182807
0.31608837 0.74013900 0.77156216
0.23838416 0.23810209 0.14221075
0.81467009 0.27145162 0.54103391
0.95987564 0.66112645 0.04899344
0.96712383 0.00171814 0.00242612
0.56065622 0.89478004 0.69709562
0.96255338 0.66195124 0.07992722
0.20961243 0.20716878 0.08512701
0.91294391 0.70736078 0.19982549
0.93054889 0.97276319 0.82774821
position of ions in cartesian coordinates (Angst):
5.54552600 14.29694032 7.12568550
1.57246414 6.59728564 1.78153836
6.12054065 12.91508627 3.53938258
4.15442039 8.12137567 9.43983466
6.25393017 0.84997800 2.89876743
2.91512202 8.37289857 0.62124690
6.53429242 11.58704522 9.80138668
4.36240719 8.90873968 5.13552891
3.16668534 4.52022146 4.04166703
6.33459479 12.35555448 6.44331168
3.97401178 12.12458364 5.08040345
0.88199085 14.46872424 10.20785275
4.39642124 10.61536501 10.56132613
1.35643315 2.15636153 9.70352969
5.41212560 5.79580648 0.06870725
7.04428329 6.83870918 0.78622295
1.16167508 11.91830848 6.32820329
0.16081920 9.13872067 9.29944825
0.58205137 2.59395694 9.88462366
4.81172034 8.59647294 3.36517763
1.14051795 9.52604756 1.99540486
4.27235128 17.48337202 7.66648797
6.39626865 9.82351251 10.29693990
0.09711891 15.89317151 7.17031973
4.77820546 17.31974062 3.44582321
0.97274587 2.12488169 6.73891247
2.42221679 14.55342717 8.36161973
1.82676166 4.68182521 1.54117487
6.24289837 5.33758035 5.86332515
7.35562302 12.99979550 0.53095465
7.41116662 0.03378396 0.02629249
4.29636468 17.59414940 7.55460648
7.37614281 13.01601343 0.86619206
1.60628101 4.07358044 0.92254354
6.99598048 13.90890575 2.16556079
7.13088920 19.12753988 8.97052257
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 396824. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3294. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1364
Maximum index for augmentation-charges 1478 (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 : 3456
total energy-change (2. order) : 0.2624783E+04 (-0.4090196E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -2747.05852292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.85577679
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00205305
eigenvalues EBANDS = -270.58838784
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2624.78348637 eV
energy without entropy = 2624.78143333 energy(sigma->0) = 2624.78280202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5130
total energy-change (2. order) :-0.8157713E+03 (-0.7700164E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -2747.05852292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.85577679
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00364820
eigenvalues EBANDS = -1086.36126673
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1809.01220264 eV
energy without entropy = 1809.00855443 energy(sigma->0) = 1809.01098657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5436
total energy-change (2. order) :-0.1905096E+03 (-0.1831426E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -2747.05852292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.85577679
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02730892
eigenvalues EBANDS = -1276.83987244
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.50263981 eV
energy without entropy = 1618.52994873 energy(sigma->0) = 1618.51174278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) :-0.2314572E+02 (-0.2289523E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -2747.05852292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.85577679
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.06249112
eigenvalues EBANDS = -1299.95040944
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1595.35692060 eV
energy without entropy = 1595.41941172 energy(sigma->0) = 1595.37775097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) :-0.7185511E+00 (-0.7175486E+00)
number of electron 141.9999959 magnetization 31.6799657
augmentation part -5.4783702 magnetization 24.7461663
Broyden mixing:
rms(total) = 0.35166E+03 rms(broyden)= 0.35166E+03
rms(prec ) = 0.35169E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -2747.05852292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.85577679
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.06221052
eigenvalues EBANDS = -1300.66924115
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1594.63836949 eV
energy without entropy = 1594.70058001 energy(sigma->0) = 1594.65910633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) : 0.6421160E+02 (-0.1227490E+03)
number of electron 141.9999960 magnetization 27.9800007
augmentation part -5.7524847 magnetization 15.8178837
Broyden mixing:
rms(total) = 0.16267E+03 rms(broyden)= 0.16267E+03
rms(prec ) = 0.16273E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3069.57757785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.14348321
PAW double counting = 11261189.37541593-11260642.07335530
entropy T*S EENTRO = -0.01028206
eigenvalues EBANDS = -937.42848318
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1658.84996741 eV
energy without entropy = 1658.86024946 energy(sigma->0) = 1658.85339476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5337
total energy-change (2. order) :-0.5979510E+02 (-0.1163709E+03)
number of electron 141.9999944 magnetization 23.5643815
augmentation part -5.4511817 magnetization 17.9591958
Broyden mixing:
rms(total) = 0.80042E+02 rms(broyden)= 0.80042E+02
rms(prec ) = 0.80472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
0.6786 1.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3064.07963197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.64259996
PAW double counting = 23749013.77490846-23748474.60689247
entropy T*S EENTRO = -0.00676492
eigenvalues EBANDS = -994.09188066
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1599.05487155 eV
energy without entropy = 1599.06163647 energy(sigma->0) = 1599.05712652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6390
total energy-change (2. order) : 0.2474431E+01 (-0.2544078E+03)
number of electron 141.9999971 magnetization 22.1680843
augmentation part -5.0065618 magnetization 15.7952884
Broyden mixing:
rms(total) = 0.41561E+02 rms(broyden)= 0.41560E+02
rms(prec ) = 0.42517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0262
1.9468 0.7752 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3024.01088269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.33706380
PAW double counting = 35151786.79441314-35151250.72522020
entropy T*S EENTRO = 0.00978927
eigenvalues EBANDS = -1036.90946586
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1601.52930294 eV
energy without entropy = 1601.51951367 energy(sigma->0) = 1601.52603985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) : 0.1668812E+03 (-0.7230933E+02)
number of electron 141.9999968 magnetization 21.3849365
augmentation part -5.3291558 magnetization 13.5572788
Broyden mixing:
rms(total) = 0.40235E+02 rms(broyden)= 0.40235E+02
rms(prec ) = 0.40351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
1.9256 0.7178 0.7178 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3034.31966117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.38053107
PAW double counting = 33963103.51048686-33962566.50500020
entropy T*S EENTRO = 0.00990265
eigenvalues EBANDS = -854.61243399
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1768.41049615 eV
energy without entropy = 1768.40059350 energy(sigma->0) = 1768.40719527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4905
total energy-change (2. order) :-0.3361415E+01 (-0.2418308E+02)
number of electron 141.9999965 magnetization 21.1827138
augmentation part -5.6669441 magnetization 12.3344977
Broyden mixing:
rms(total) = 0.53431E+02 rms(broyden)= 0.53431E+02
rms(prec ) = 0.53530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
1.9405 0.7203 0.7203 0.2432 0.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3059.00913471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.54598003
PAW double counting = 34032559.17277261-34032022.31013333
entropy T*S EENTRO = -0.04655839
eigenvalues EBANDS = -829.91961772
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1765.04908150 eV
energy without entropy = 1765.09563989 energy(sigma->0) = 1765.06460097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4860
total energy-change (2. order) : 0.7985546E+00 (-0.5289280E+01)
number of electron 141.9999963 magnetization 21.2003180
augmentation part -5.8542165 magnetization 10.5736063
Broyden mixing:
rms(total) = 0.47005E+02 rms(broyden)= 0.47005E+02
rms(prec ) = 0.47059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
1.9410 0.7219 0.7219 0.2446 0.0886 0.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3068.82366191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.43548568
PAW double counting = 34375028.26661614-34374491.61842972
entropy T*S EENTRO = 0.00469846
eigenvalues EBANDS = -818.25383422
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1765.84763615 eV
energy without entropy = 1765.84293769 energy(sigma->0) = 1765.84607000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5310
total energy-change (2. order) : 0.7411821E+00 (-0.2762885E+00)
number of electron 141.9999963 magnetization 21.1505682
augmentation part -5.9010432 magnetization 10.3924153
Broyden mixing:
rms(total) = 0.44954E+02 rms(broyden)= 0.44954E+02
rms(prec ) = 0.45003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5858
1.9419 0.7328 0.7328 0.1558 0.2372 0.1501 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3068.51435161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.20312593
PAW double counting = 34375505.25052896-34374968.59543700
entropy T*S EENTRO = -0.01139805
eigenvalues EBANDS = -818.04513126
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1766.58881820 eV
energy without entropy = 1766.60021625 energy(sigma->0) = 1766.59261755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.5443612E+00 (-0.5437934E-01)
number of electron 141.9999963 magnetization 21.1191225
augmentation part -5.8932477 magnetization 9.8467574
Broyden mixing:
rms(total) = 0.45159E+02 rms(broyden)= 0.45159E+02
rms(prec ) = 0.45213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5726
1.9447 0.7359 0.7359 0.3275 0.2213 0.2213 0.2473 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3070.15467813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.22465984
PAW double counting = 34332625.99054576-34332089.29002635
entropy T*S EENTRO = -0.00679212
eigenvalues EBANDS = -816.97766539
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1766.04445700 eV
energy without entropy = 1766.05124912 energy(sigma->0) = 1766.04672104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) :-0.6707146E+00 (-0.1059662E+01)
number of electron 141.9999962 magnetization 21.0764520
augmentation part -5.9345233 magnetization 10.5177000
Broyden mixing:
rms(total) = 0.48282E+02 rms(broyden)= 0.48281E+02
rms(prec ) = 0.48316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5494
1.9436 0.7369 0.7369 0.3081 0.3081 0.2522 0.2522 0.2550 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3063.46373717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.64402411
PAW double counting = 34228285.14759249-34227748.33582429
entropy T*S EENTRO = -0.01789086
eigenvalues EBANDS = -823.02010679
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1765.37374236 eV
energy without entropy = 1765.39163322 energy(sigma->0) = 1765.37970598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4554
total energy-change (2. order) :-0.3951376E+01 (-0.9016649E+00)
number of electron 141.9999963 magnetization 21.0383950
augmentation part -6.0094594 magnetization 9.3687528
Broyden mixing:
rms(total) = 0.45030E+02 rms(broyden)= 0.45030E+02
rms(prec ) = 0.45098E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5099
1.9456 0.7343 0.7343 0.2904 0.2341 0.2341 0.2580 0.2580 0.2565 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3065.06667808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.99563445
PAW double counting = 34304469.57044780-34303932.80464276
entropy T*S EENTRO = 0.03052668
eigenvalues EBANDS = -825.01938584
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1761.42236642 eV
energy without entropy = 1761.39183974 energy(sigma->0) = 1761.41219086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4770
total energy-change (2. order) :-0.5383557E+01 (-0.2666849E+00)
number of electron 141.9999963 magnetization 20.9184197
augmentation part -6.0312168 magnetization 9.3700663
Broyden mixing:
rms(total) = 0.41367E+02 rms(broyden)= 0.41367E+02
rms(prec ) = 0.41454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
1.9507 0.7121 0.7342 0.7342 0.4577 0.4577 0.3026 0.3026 0.2523 0.1601
0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3068.70901269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.55678053
PAW double counting = 34333662.40763529-34333125.62790021
entropy T*S EENTRO = 0.01374669
eigenvalues EBANDS = -827.19661192
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1756.03880971 eV
energy without entropy = 1756.02506302 energy(sigma->0) = 1756.03422748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) :-0.4037064E+01 (-0.1616098E+00)
number of electron 141.9999963 magnetization 20.3334576
augmentation part -6.0327905 magnetization 8.7315689
Broyden mixing:
rms(total) = 0.35756E+02 rms(broyden)= 0.35756E+02
rms(prec ) = 0.35853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
1.9872 0.9082 0.5774 0.5774 0.7951 0.6476 0.3183 0.3183 0.2800 0.2800
0.2546 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3076.41859723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.52140387
PAW double counting = 34300154.53156292-34299617.67761668
entropy T*S EENTRO = -0.02198514
eigenvalues EBANDS = -824.59794736
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1752.00174571 eV
energy without entropy = 1752.02373085 energy(sigma->0) = 1752.00907409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) : 0.1740285E+00 (-0.1754309E+01)
number of electron 141.9999962 magnetization 18.4903858
augmentation part -6.0071296 magnetization 5.9384613
Broyden mixing:
rms(total) = 0.38745E+02 rms(broyden)= 0.38745E+02
rms(prec ) = 0.38848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
2.1197 1.3273 0.7289 0.7289 0.9394 0.4119 0.4119 0.5079 0.5079 0.3260
0.3260 0.2320 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3069.48420135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.04825078
PAW double counting = 34468684.39628823-34468147.49576842
entropy T*S EENTRO = -0.01366845
eigenvalues EBANDS = -828.88635813
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1752.17577417 eV
energy without entropy = 1752.18944262 energy(sigma->0) = 1752.18033032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) :-0.1474213E+02 (-0.1091126E+02)
number of electron 141.9999963 magnetization 18.4702675
augmentation part -5.9403175 magnetization 5.2683187
Broyden mixing:
rms(total) = 0.17891E+03 rms(broyden)= 0.17891E+03
rms(prec ) = 0.17893E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.1361 1.3508 0.7320 0.7320 0.7855 0.7855 0.4852 0.4053 0.4053 0.3098
0.3098 0.2279 0.1572 0.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3084.33438913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.77185419
PAW double counting = 34496033.47983115-34495496.83586223
entropy T*S EENTRO = 0.02065653
eigenvalues EBANDS = -839.83247166
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1737.43364354 eV
energy without entropy = 1737.41298701 energy(sigma->0) = 1737.42675803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) : 0.2457903E+02 (-0.1222350E+04)
number of electron 141.9999964 magnetization 18.3109213
augmentation part -5.9141339 magnetization 8.7556934
Broyden mixing:
rms(total) = 0.64545E+02 rms(broyden)= 0.64545E+02
rms(prec ) = 0.64638E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
2.1358 1.3706 0.7385 0.7385 0.7688 0.7688 0.4095 0.4095 0.4763 0.3157
0.3157 0.2291 0.1571 0.0497 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 1136.25036428
-Hartree energ DENC = -3084.67369260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.69966319
PAW double counting = 34497283.42883983-34496726.96272743
entropy T*S EENTRO = 0.01700143
eigenvalues EBANDS = -835.80481553
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1762.01267557 eV
energy without entropy = 1761.99567414 energy(sigma->0) = 1762.00700843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 18 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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