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 12:14:59
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 0.876 0.590 0.991- 19 2.47
2 0.903 0.145 0.405- 22 2.16
3 0.982 0.444 0.017- 19 1.90 21 2.14 7 2.48
4 0.033 0.271 0.069- 18 2.26 7 2.50 21 2.62
5 0.701 0.512 0.633- 9 1.75 13 2.01 31 2.49
6 0.896 0.566 0.402- 32 1.00 15 1.84
7 0.879 0.340 0.908- 21 2.09 3 2.48 4 2.50 26 2.61
8 0.836 0.365 0.194-
9 0.764 0.593 0.685- 5 1.75 15 2.31
10 0.567 0.342 0.640- 11 2.18 31 2.28 13 2.59
11 0.622 0.306 0.454- 10 2.18 29 2.32
12 0.928 0.256 0.713- 26 1.99
13 0.668 0.441 0.502- 5 2.01 10 2.59 31 2.66
14 0.570 0.654 0.318-
15 0.996 0.593 0.549- 6 1.84 9 2.31 32 2.41
16 0.358 0.058 0.760-
17 0.366 0.453 0.131- 33 1.49 30 2.61
18 0.274 0.239 0.174- 35 1.28 4 2.26 20 2.49
19 0.762 0.474 0.958- 3 1.90 1 2.47 27 2.59
20 0.578 0.203 0.125- 18 2.49
21 0.140 0.370 0.925- 24 1.81 7 2.09 3 2.14 26 2.15 30 2.22 4 2.62 23 2.62
22 0.628 0.155 0.367- 2 2.16
23 0.476 0.347 0.943- 24 1.24 30 1.42 21 2.62
24 0.333 0.317 0.934- 23 1.24 21 1.81 30 1.95 26 2.42
25 0.498 0.932 0.342-
26 0.137 0.310 0.759- 12 1.99 21 2.15 24 2.42 7 2.61
27 0.491 0.509 0.830- 31 2.06 30 2.20 19 2.59
28 0.346 0.220 0.615- 29 2.60
29 0.322 0.303 0.430- 11 2.32 28 2.60
30 0.409 0.410 0.905- 23 1.42 24 1.95 33 2.00 27 2.20 21 2.22 31 2.46 17 2.61
31 0.439 0.443 0.687- 36 1.45 27 2.06 10 2.28 30 2.46 5 2.49 13 2.66
32 0.951 0.588 0.329- 6 1.00 15 2.41
33 0.331 0.487 0.011- 17 1.49 30 2.00
34 0.490 0.836 0.084-
35 0.375 0.266 0.094- 18 1.28
36 0.267 0.472 0.669- 31 1.45
-----------------------------------------------------------------------------
| |
| 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)
0.875705930 0.590085690 0.991293720
0.903446770 0.145141300 0.405046990
0.981819820 0.443504880 0.017110070
0.033131670 0.271402770 0.069137700
0.701094010 0.512427990 0.633449260
0.895678510 0.566395590 0.402318520
0.879471890 0.339871300 0.907757300
0.835609250 0.364562930 0.194329400
0.763839140 0.592911190 0.685158990
0.566816440 0.341811070 0.640368920
0.622001590 0.306193870 0.453643090
0.927732950 0.255772190 0.712872930
0.667996500 0.441451470 0.501698010
0.570181880 0.654398700 0.318269540
0.995809440 0.593235520 0.548813710
0.357833030 0.058235390 0.760273280
0.366055810 0.453341320 0.131029130
0.274434380 0.238759180 0.174138320
0.761888400 0.474211280 0.957794640
0.578187400 0.203295960 0.125103380
0.140342760 0.369820480 0.925341550
0.627931670 0.155426860 0.366533490
0.475720770 0.346583330 0.942985900
0.333241170 0.316841430 0.933808150
0.497876490 0.931541560 0.342089560
0.136858250 0.310009290 0.759425340
0.491214380 0.509309120 0.829710980
0.346205320 0.220374210 0.615418580
0.321614280 0.303392210 0.429969140
0.408663140 0.410375200 0.904763770
0.439005100 0.443193310 0.686548250
0.951073570 0.588152350 0.329144050
0.330532400 0.487482490 0.011057900
0.490162990 0.836017800 0.083817840
0.374702260 0.265908190 0.094011990
0.267188730 0.472106220 0.669138840
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)
0.87570593 0.59008569 0.99129372
0.90344677 0.14514130 0.40504699
0.98181982 0.44350488 0.01711007
0.03313167 0.27140277 0.06913770
0.70109401 0.51242799 0.63344926
0.89567851 0.56639559 0.40231852
0.87947189 0.33987130 0.90775730
0.83560925 0.36456293 0.19432940
0.76383914 0.59291119 0.68515899
0.56681644 0.34181107 0.64036892
0.62200159 0.30619387 0.45364309
0.92773295 0.25577219 0.71287293
0.66799650 0.44145147 0.50169801
0.57018188 0.65439870 0.31826954
0.99580944 0.59323552 0.54881371
0.35783303 0.05823539 0.76027328
0.36605581 0.45334132 0.13102913
0.27443438 0.23875918 0.17413832
0.76188840 0.47421128 0.95779464
0.57818740 0.20329596 0.12510338
0.14034276 0.36982048 0.92534155
0.62793167 0.15542686 0.36653349
0.47572077 0.34658333 0.94298590
0.33324117 0.31684143 0.93380815
0.49787649 0.93154156 0.34208956
0.13685825 0.31000929 0.75942534
0.49121438 0.50930912 0.82971098
0.34620532 0.22037421 0.61541858
0.32161428 0.30339221 0.42996914
0.40866314 0.41037520 0.90476377
0.43900510 0.44319331 0.68654825
0.95107357 0.58815235 0.32914405
0.33053240 0.48748249 0.01105790
0.49016299 0.83601780 0.08381784
0.37470226 0.26590819 0.09401199
0.26718873 0.47210622 0.66913884
position of ions in cartesian coordinates (Angst):
6.71062211 11.60291393 10.74290778
6.92320294 2.85392790 4.38959954
7.52378346 8.72068081 0.18542628
0.25389130 5.33661981 0.74926323
5.37255351 10.07592281 6.86485433
6.86367399 11.13709313 4.36003040
6.73948104 6.68292336 9.83760188
6.40335724 7.16843735 2.10599823
5.85337571 11.65847202 7.42524612
4.34357106 6.72106525 6.93984448
4.76646038 6.02072069 4.91624811
7.10931037 5.02927415 7.72558929
5.11892398 8.68030440 5.43703178
4.36936076 12.86750708 3.44916976
7.63098732 11.66484935 5.94763687
2.74211029 1.14508830 8.23927921
2.80512228 8.91409571 1.41999675
2.10301810 4.69474563 1.88718225
5.83842700 9.32446382 10.37986954
4.43070786 3.99742879 1.35577786
1.07546060 7.27181708 10.02816697
4.81190318 3.05617389 3.97221873
3.64549583 6.81490268 10.21938337
2.55366041 6.23008472 10.11992171
3.81527733 18.31699485 3.70731351
1.04875846 6.09574367 8.23008986
3.76422492 10.01459616 8.99179362
2.65300599 4.33324013 6.66945116
2.46456239 5.96563136 4.65968736
3.13162651 8.06924860 9.80516021
3.36413998 8.71455437 7.44030189
7.28817187 11.56489847 3.56701965
2.53290283 9.58541695 0.11983734
3.75616801 16.43870160 0.90835572
2.87138089 5.22857933 1.01883238
2.04749396 9.28307181 7.25163159
--------------------------------------------------------------------------------------------------------
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 396817. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3287. 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 1355
Maximum index for augmentation-charges 1477 (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 : 3465
total energy-change (2. order) : 0.7489344E+03 (-0.4133221E+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 = 3847.46684522
-Hartree energ DENC = -7379.41400790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.05349219
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01523753
eigenvalues EBANDS = -248.08342791
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 748.93443628 eV
energy without entropy = 748.94967381 energy(sigma->0) = 748.93951545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.6931102E+03 (-0.6493963E+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 = 3847.46684522
-Hartree energ DENC = -7379.41400790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.05349219
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00694887
eigenvalues EBANDS = -941.21578897
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.82426161 eV
energy without entropy = 55.81731275 energy(sigma->0) = 55.82194532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4770
total energy-change (2. order) :-0.1053144E+03 (-0.1018166E+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 = 3847.46684522
-Hartree energ DENC = -7379.41400790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.05349219
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01510027
eigenvalues EBANDS = -1046.53837061
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.49016862 eV
energy without entropy = -49.50526889 energy(sigma->0) = -49.49520204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5085
total energy-change (2. order) :-0.5721868E+01 (-0.5656964E+01)
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 = 3847.46684522
-Hartree energ DENC = -7379.41400790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.05349219
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00554267
eigenvalues EBANDS = -1052.25068151
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.21203712 eV
energy without entropy = -55.21757979 energy(sigma->0) = -55.21388467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5211
total energy-change (2. order) :-0.2086793E+00 (-0.2084150E+00)
number of electron 142.0000055 magnetization 31.9735059
augmentation part -7.4250935 magnetization 23.0073926
Broyden mixing:
rms(total) = 0.56878E+01 rms(broyden)= 0.56874E+01
rms(prec ) = 0.61536E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7379.41400790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.05349219
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00496587
eigenvalues EBANDS = -1052.45878402
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.42071642 eV
energy without entropy = -55.42568229 energy(sigma->0) = -55.42237171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) : 0.3194831E+02 (-0.1818999E+02)
number of electron 142.0000033 magnetization 30.2872903
augmentation part -8.2125933 magnetization 18.3867361
Broyden mixing:
rms(total) = 0.44799E+01 rms(broyden)= 0.44788E+01
rms(prec ) = 0.54862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
0.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7656.35562005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.28316535
PAW double counting = 9469.42140834 -8914.64250891
entropy T*S EENTRO = 0.04500978
eigenvalues EBANDS = -759.58174797
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.47241014 eV
energy without entropy = -23.51741992 energy(sigma->0) = -23.48741340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) : 0.4239186E+01 (-0.8186673E+01)
number of electron 142.0000054 magnetization 27.2206157
augmentation part -7.0562881 magnetization 14.6296274
Broyden mixing:
rms(total) = 0.28745E+01 rms(broyden)= 0.28729E+01
rms(prec ) = 0.34441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
1.4036 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7525.23045836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.83112649
PAW double counting = 12588.67599132 -12034.09655343
entropy T*S EENTRO = 0.00078716
eigenvalues EBANDS = -883.67607787
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.23322366 eV
energy without entropy = -19.23401082 energy(sigma->0) = -19.23348604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) : 0.1236213E+02 (-0.4363636E+01)
number of electron 142.0000053 magnetization 24.9472586
augmentation part -7.1642020 magnetization 15.5192111
Broyden mixing:
rms(total) = 0.18465E+01 rms(broyden)= 0.18464E+01
rms(prec ) = 0.23907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
1.7463 0.4762 0.4762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7554.57860544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.89274245
PAW double counting = 19427.00462202 -18873.91459906
entropy T*S EENTRO = -0.00376699
eigenvalues EBANDS = -844.41021802
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.87109591 eV
energy without entropy = -6.86732892 energy(sigma->0) = -6.86984025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) : 0.8352819E+01 (-0.3578210E+01)
number of electron 142.0000050 magnetization 22.6365942
augmentation part -7.2480252 magnetization 9.7026987
Broyden mixing:
rms(total) = 0.11233E+01 rms(broyden)= 0.11232E+01
rms(prec ) = 0.17272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
2.0459 0.7473 0.4819 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7604.98404851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.93668223
PAW double counting = 22955.04910557 -22402.77511069
entropy T*S EENTRO = 0.01477333
eigenvalues EBANDS = -787.81052865
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.48172283 eV
energy without entropy = 1.46694950 energy(sigma->0) = 1.47679839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.5225158E+01 (-0.2299862E+01)
number of electron 142.0000038 magnetization 22.3993133
augmentation part -8.2979938 magnetization 11.0152577
Broyden mixing:
rms(total) = 0.27406E+01 rms(broyden)= 0.27392E+01
rms(prec ) = 0.34137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
2.0459 0.7638 0.3965 0.3965 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7639.07448754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.38282775
PAW double counting = 25596.70279792 -25044.97274299
entropy T*S EENTRO = -0.01553796
eigenvalues EBANDS = -756.92485134
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.74343565 eV
energy without entropy = -3.72789769 energy(sigma->0) = -3.73825633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) : 0.2983702E+01 (-0.1120951E+01)
number of electron 142.0000046 magnetization 21.9934331
augmentation part -7.2579727 magnetization 9.2020775
Broyden mixing:
rms(total) = 0.86012E+00 rms(broyden)= 0.85710E+00
rms(prec ) = 0.11904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
2.0113 0.7944 0.4036 0.4036 0.2333 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7630.03344920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.71916304
PAW double counting = 25619.71270255 -25067.92511647
entropy T*S EENTRO = -0.01935042
eigenvalues EBANDS = -762.69957113
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.75973370 eV
energy without entropy = -0.74038328 energy(sigma->0) = -0.75328356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3969
total energy-change (2. order) :-0.8683562E+00 (-0.7582176E+00)
number of electron 142.0000048 magnetization 21.3020018
augmentation part -7.2791275 magnetization 9.1821493
Broyden mixing:
rms(total) = 0.81853E+00 rms(broyden)= 0.81841E+00
rms(prec ) = 0.10045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6589
2.0157 0.7420 0.5537 0.4169 0.4169 0.3237 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7616.24410623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.29258600
PAW double counting = 25431.23829404 -24879.41503875
entropy T*S EENTRO = 0.02357110
eigenvalues EBANDS = -776.86243812
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.62808994 eV
energy without entropy = -1.65166104 energy(sigma->0) = -1.63594698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.1456329E+01 (-0.1306175E+00)
number of electron 142.0000046 magnetization 19.8354619
augmentation part -7.2832139 magnetization 8.6455378
Broyden mixing:
rms(total) = 0.71864E+00 rms(broyden)= 0.71861E+00
rms(prec ) = 0.88146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
1.9721 0.8461 0.8461 0.4510 0.4510 0.2932 0.2932 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7617.34180774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.22586014
PAW double counting = 25291.29361269 -24739.45819484
entropy T*S EENTRO = -0.05876755
eigenvalues EBANDS = -776.21761516
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.08441874 eV
energy without entropy = -3.02565119 energy(sigma->0) = -3.06482956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) :-0.2283179E+01 (-0.1933681E+00)
number of electron 142.0000046 magnetization 16.9960566
augmentation part -7.3068680 magnetization 6.2113149
Broyden mixing:
rms(total) = 0.65674E+00 rms(broyden)= 0.65673E+00
rms(prec ) = 0.81094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7575
1.7605 1.7605 1.0337 0.6669 0.4420 0.4420 0.3008 0.2591 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7614.65561468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.58055147
PAW double counting = 25023.06936462 -24471.22657245
entropy T*S EENTRO = 0.02977164
eigenvalues EBANDS = -779.92820925
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.36759758 eV
energy without entropy = -5.39736922 energy(sigma->0) = -5.37752146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.4288345E+01 (-0.3358496E+00)
number of electron 142.0000046 magnetization 16.2881440
augmentation part -7.6680733 magnetization 6.7929785
Broyden mixing:
rms(total) = 0.72030E+00 rms(broyden)= 0.71786E+00
rms(prec ) = 0.84807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.8539 1.8539 0.9362 0.6976 0.4331 0.4331 0.2873 0.2873 0.1585 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7617.45908789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.96822521
PAW double counting = 24834.45946490 -24282.60587840
entropy T*S EENTRO = -0.00843828
eigenvalues EBANDS = -778.99799135
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.65594223 eV
energy without entropy = -9.64750394 energy(sigma->0) = -9.65312946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.1717938E+01 (-0.1588692E+00)
number of electron 142.0000046 magnetization 16.2144147
augmentation part -7.6828757 magnetization 6.3499025
Broyden mixing:
rms(total) = 0.89377E+00 rms(broyden)= 0.89015E+00
rms(prec ) = 0.10016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
1.9154 1.9154 0.9583 0.6976 0.4194 0.4194 0.4554 0.3194 0.2315 0.1532
0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7616.65671198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.87232206
PAW double counting = 24757.47653552 -24205.59072420
entropy T*S EENTRO = 0.04700404
eigenvalues EBANDS = -780.70187600
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.37388066 eV
energy without entropy = -11.42088470 energy(sigma->0) = -11.38954867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4500
total energy-change (2. order) : 0.1374301E+00 (-0.1074431E-01)
number of electron 142.0000046 magnetization 16.1254273
augmentation part -7.7152061 magnetization 6.2691363
Broyden mixing:
rms(total) = 0.93712E+00 rms(broyden)= 0.93706E+00
rms(prec ) = 0.10728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
1.9448 1.9448 0.8993 0.7245 0.4125 0.4125 0.3591 0.3591 0.2171 0.2237
0.1557 0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7616.77103025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.80593243
PAW double counting = 24745.82340584 -24193.93604805
entropy T*S EENTRO = 0.01895120
eigenvalues EBANDS = -780.49001090
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.23645058 eV
energy without entropy = -11.25540178 energy(sigma->0) = -11.24276765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.7555785E-01 (-0.4036033E-01)
number of electron 142.0000047 magnetization 16.1184737
augmentation part -7.7009369 magnetization 6.1236688
Broyden mixing:
rms(total) = 0.91823E+00 rms(broyden)= 0.91626E+00
rms(prec ) = 0.10476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
1.9378 1.9378 0.9656 0.6646 0.4286 0.4286 0.4329 0.4329 0.3038 0.2374
0.1530 0.2675 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7616.76817990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.86057724
PAW double counting = 24751.57551117 -24199.68446171
entropy T*S EENTRO = -0.01962459
eigenvalues EBANDS = -780.47889017
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.31200843 eV
energy without entropy = -11.29238384 energy(sigma->0) = -11.30546690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3780
total energy-change (2. order) :-0.1664492E+00 (-0.1099824E-01)
number of electron 142.0000046 magnetization 15.3830162
augmentation part -7.6670747 magnetization 5.7113591
Broyden mixing:
rms(total) = 0.72645E+00 rms(broyden)= 0.72542E+00
rms(prec ) = 0.85845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6217
1.9143 1.9143 1.0405 0.6545 0.4562 0.4562 0.4236 0.4236 0.3187 0.3187
0.2334 0.1531 0.2581 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7616.94527378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.01429924
PAW double counting = 24760.29528820 -24208.40387374
entropy T*S EENTRO = -0.03363908
eigenvalues EBANDS = -780.30087398
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.47845761 eV
energy without entropy = -11.44481853 energy(sigma->0) = -11.46724459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) :-0.1722830E+01 (-0.1096283E+00)
number of electron 142.0000046 magnetization 15.3831124
augmentation part -7.7675031 magnetization 6.2561557
Broyden mixing:
rms(total) = 0.10100E+01 rms(broyden)= 0.10089E+01
rms(prec ) = 0.11991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
1.9190 1.9190 1.0434 0.6539 0.4867 0.4867 0.4248 0.4248 0.3319 0.3319
0.2348 0.1531 0.2608 0.1523 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7615.64763419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.75872181
PAW double counting = 24793.61697711 -24241.71295003
entropy T*S EENTRO = -0.01278138
eigenvalues EBANDS = -782.61039144
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.20128773 eV
energy without entropy = -13.18850635 energy(sigma->0) = -13.19702727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) : 0.3495917E-01 (-0.2605605E-02)
number of electron 142.0000046 magnetization 15.2033263
augmentation part -7.7693044 magnetization 6.0873035
Broyden mixing:
rms(total) = 0.10180E+01 rms(broyden)= 0.10179E+01
rms(prec ) = 0.12094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5641
1.9621 1.8835 1.0977 0.6616 0.5046 0.5046 0.4268 0.4268 0.2753 0.3212
0.3212 0.2346 0.1531 0.1512 0.0509 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7615.64853818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.73422696
PAW double counting = 24793.64553697 -24241.74152762
entropy T*S EENTRO = -0.01196637
eigenvalues EBANDS = -782.59982040
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.16632855 eV
energy without entropy = -13.15436219 energy(sigma->0) = -13.16233977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.3235837E+00 (-0.8289685E-02)
number of electron 142.0000047 magnetization 15.0746700
augmentation part -7.8357980 magnetization 6.0320064
Broyden mixing:
rms(total) = 0.11956E+01 rms(broyden)= 0.11955E+01
rms(prec ) = 0.14289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5552
1.9952 1.8927 1.0728 0.6557 0.5401 0.5401 0.4216 0.4216 0.2730 0.3292
0.3292 0.2326 0.1531 0.1870 0.1870 0.1488 0.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7615.69088588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.85926746
PAW double counting = 24828.55662854 -24276.65829815
entropy T*S EENTRO = -0.00889861
eigenvalues EBANDS = -782.75340474
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.48991229 eV
energy without entropy = -13.48101368 energy(sigma->0) = -13.48694609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) :-0.2972752E+00 (-0.2635549E-01)
number of electron 142.0000045 magnetization 14.4490969
augmentation part -7.7489698 magnetization 5.2569820
Broyden mixing:
rms(total) = 0.97246E+00 rms(broyden)= 0.97219E+00
rms(prec ) = 0.11586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5691
2.1342 1.8829 1.0515 0.6359 0.6359 0.6595 0.2794 0.3847 0.3847 0.4100
0.4100 0.3038 0.3038 0.2408 0.1484 0.1515 0.1452 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7615.15030245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.03672485
PAW double counting = 24825.87673607 -24273.96770035
entropy T*S EENTRO = -0.02412655
eigenvalues EBANDS = -783.40928334
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.78718746 eV
energy without entropy = -13.76306090 energy(sigma->0) = -13.77914527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) :-0.1117223E+01 (-0.1141781E+00)
number of electron 142.0000045 magnetization 13.7650299
augmentation part -7.7209855 magnetization 5.0798023
Broyden mixing:
rms(total) = 0.97433E+00 rms(broyden)= 0.97237E+00
rms(prec ) = 0.11302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
2.0717 1.9196 1.0400 0.8436 0.8436 0.6786 0.5213 0.5213 0.4330 0.4330
0.2782 0.2977 0.2891 0.2215 0.1533 0.1950 0.1950 0.1482 0.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7612.60957573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.62548757
PAW double counting = 24818.78280201 -24266.84044606
entropy T*S EENTRO = -0.03755588
eigenvalues EBANDS = -786.49836160
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.90441082 eV
energy without entropy = -14.86685495 energy(sigma->0) = -14.89189220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3654
total energy-change (2. order) :-0.8379767E+00 (-0.2249816E+00)
number of electron 142.0000047 magnetization 13.7562751
augmentation part -7.7792365 magnetization 5.2510331
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.12369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5658
2.0839 1.9117 1.0410 0.8500 0.8500 0.6800 0.5345 0.5345 0.4339 0.4339
0.2786 0.3043 0.2849 0.2208 0.1533 0.1984 0.1984 0.1483 0.0779 0.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7609.61420077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.04603070
PAW double counting = 24797.06185424 -24245.08515336
entropy T*S EENTRO = -0.06852707
eigenvalues EBANDS = -789.91454390
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.74238753 eV
energy without entropy = -15.67386047 energy(sigma->0) = -15.71954518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) :-0.4590532E-01 (-0.6328490E-02)
number of electron 142.0000046 magnetization 13.6174415
augmentation part -7.7659877 magnetization 5.0986647
Broyden mixing:
rms(total) = 0.10064E+01 rms(broyden)= 0.10063E+01
rms(prec ) = 0.11991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
2.0360 2.0360 0.9582 0.9582 0.9796 0.6889 0.5872 0.5872 0.3940 0.2772
0.4340 0.4340 0.1482 0.2873 0.2853 0.2853 0.2057 0.2057 0.2195 0.1534
0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7609.61679962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.07603763
PAW double counting = 24794.66528746 -24242.68726634
entropy T*S EENTRO = -0.07092127
eigenvalues EBANDS = -789.92676948
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.78829286 eV
energy without entropy = -15.71737159 energy(sigma->0) = -15.76465244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) : 0.4905246E+00 (-0.7086265E-01)
number of electron 142.0000048 magnetization 13.3555845
augmentation part -7.7465519 magnetization 4.8927982
Broyden mixing:
rms(total) = 0.94554E+00 rms(broyden)= 0.94550E+00
rms(prec ) = 0.11267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.2124 1.8719 1.1087 1.1087 0.6899 0.9185 0.6668 0.6668 0.7123 0.2776
0.4407 0.4407 0.1482 0.3483 0.3483 0.3205 0.2908 0.2035 0.2035 0.2214
0.1533 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7608.74561668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.86199713
PAW double counting = 24791.28962171 -24239.29862113
entropy T*S EENTRO = -0.07822718
eigenvalues EBANDS = -790.52714184
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.29776824 eV
energy without entropy = -15.21954106 energy(sigma->0) = -15.27169251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3564
total energy-change (2. order) : 0.1035277E+01 (-0.1406175E+00)
number of electron 142.0000051 magnetization 13.2107307
augmentation part -7.7734610 magnetization 5.0027346
Broyden mixing:
rms(total) = 0.10292E+01 rms(broyden)= 0.10289E+01
rms(prec ) = 0.12292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
2.2208 1.8491 1.1201 1.1201 0.7177 0.9315 0.6572 0.6572 0.7087 0.2776
0.4397 0.4397 0.1482 0.3288 0.3288 0.3158 0.2919 0.2222 0.2018 0.2018
0.1533 0.1408 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7607.93664567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.28125185
PAW double counting = 24816.52057575 -24264.51595186
entropy T*S EENTRO = -0.06837371
eigenvalues EBANDS = -790.90505788
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.26249120 eV
energy without entropy = -14.19411749 energy(sigma->0) = -14.23969996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.1005317E+00 (-0.1993123E-01)
number of electron 142.0000050 magnetization 13.1796112
augmentation part -7.7941830 magnetization 5.1194993
Broyden mixing:
rms(total) = 0.11109E+01 rms(broyden)= 0.11105E+01
rms(prec ) = 0.13220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
2.3515 1.6730 1.1645 1.1645 0.8443 1.0149 0.6434 0.6434 0.6824 0.5295
0.5295 0.2777 0.3099 0.4339 0.4339 0.1482 0.3655 0.3416 0.2878 0.2036
0.2036 0.2208 0.1533 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7607.77811133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.34569251
PAW double counting = 24832.76238066 -24280.75192065
entropy T*S EENTRO = -0.05240855
eigenvalues EBANDS = -791.12148449
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.36302287 eV
energy without entropy = -14.31061431 energy(sigma->0) = -14.34555335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) :-0.6835253E-01 (-0.9794982E-02)
number of electron 142.0000050 magnetization 13.1730888
augmentation part -7.8525714 magnetization 5.2325674
Broyden mixing:
rms(total) = 0.12834E+01 rms(broyden)= 0.12831E+01
rms(prec ) = 0.15306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
2.3899 1.6732 1.1336 1.1336 0.7920 1.0128 0.6442 0.6442 0.6884 0.5294
0.5294 0.4321 0.4321 0.2776 0.3503 0.3503 0.2891 0.2036 0.2036 0.1533
0.2209 0.1482 0.2224 0.2224 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7607.82792371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.36694399
PAW double counting = 24857.38698073 -24305.37946405
entropy T*S EENTRO = -0.02856717
eigenvalues EBANDS = -791.13967122
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.43137540 eV
energy without entropy = -14.40280822 energy(sigma->0) = -14.42185301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.3559694E+00 (-0.6707665E-02)
number of electron 142.0000050 magnetization 11.9097469
augmentation part -7.8426910 magnetization 4.0700106
Broyden mixing:
rms(total) = 0.12869E+01 rms(broyden)= 0.12867E+01
rms(prec ) = 0.15230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6587
2.5759 1.7315 1.4155 1.4155 1.0242 0.9685 0.7579 0.7579 0.4362 0.6298
0.6298 0.2776 0.6251 0.6251 0.1482 0.4370 0.4370 0.3745 0.3745 0.3356
0.2895 0.2037 0.2037 0.2210 0.1533 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 3847.46684522
-Hartree energ DENC = -7607.77090908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.57206607
PAW double counting = 24862.14122593 -24310.13656444
entropy T*S EENTRO = -0.01609868
eigenvalues EBANDS = -791.35714645
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.78734478 eV
energy without entropy = -14.77124610 energy(sigma->0) = -14.78197855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
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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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------