vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 16:14:18
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.710 0.760 0.533- 12 1.52
2 0.703 0.991 0.804-
3 0.015 0.489 0.404- 17 2.11 15 2.27 26 2.60 13 2.63
4 0.775 0.147 0.581- 28 2.28
5 0.870 0.548 0.760- 25 1.50 8 1.96 26 2.43
6 0.723 0.402 0.188- 27 2.24
7 0.908 0.037 0.277- 21 1.57
8 0.953 0.454 0.768- 26 1.47 5 1.96
9 0.188 0.983 0.578- 28 2.41
10 0.272 0.543 0.269- 15 0.60 13 1.44 22 2.01 32 2.14
11 0.209 0.408 0.973- 32 2.57
12 0.630 0.736 0.412- 1 1.52
13 0.280 0.471 0.253- 32 0.88 15 0.97 22 1.23 10 1.44 3 2.63
14 0.382 0.504 0.703- 18 1.28
15 0.239 0.516 0.276- 10 0.60 13 0.97 22 1.68 32 1.76 3 2.27
16 0.281 0.035 0.828- 20 2.28
17 0.913 0.413 0.523- 26 1.49 3 2.11
18 0.376 0.495 0.586- 14 1.28
19 0.358 0.804 0.053-
20 0.198 0.078 0.014- 16 2.28
21 0.733 0.062 0.217- 7 1.57
22 0.372 0.459 0.344- 13 1.23 15 1.68 32 1.77 10 2.01
23 0.492 0.233 0.572-
24 0.221 0.805 0.505-
25 0.765 0.586 0.665- 34 1.24 5 1.50
26 0.966 0.454 0.633- 8 1.47 17 1.49 5 2.43 3 2.60
27 0.885 0.492 0.135- 29 1.68 6 2.24
28 0.029 0.088 0.553- 4 2.28 9 2.41
29 0.003 0.559 0.086- 27 1.68
30 0.725 0.905 0.261-
31 0.289 0.325 0.723-
32 0.308 0.445 0.190- 13 0.88 15 1.76 22 1.77 10 2.14 11 2.57
33 0.579 0.712 0.740-
34 0.689 0.535 0.626- 25 1.24
35 0.377 0.745 0.556-
-----------------------------------------------------------------------------
| |
| 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)
0.709970470 0.759535960 0.532810250
0.702561950 0.991210330 0.803594960
0.014593310 0.488577340 0.403658090
0.775290280 0.146603510 0.581453400
0.870052220 0.548349270 0.759702110
0.723433110 0.402224720 0.188359770
0.907887440 0.036552820 0.277222600
0.952558980 0.454085590 0.768132490
0.187647220 0.983063640 0.578262850
0.271700480 0.543382200 0.268842470
0.209217090 0.408353340 0.972740890
0.629831350 0.736426460 0.411680590
0.280428350 0.470920710 0.253288300
0.382085550 0.503870120 0.702996680
0.239460200 0.515783660 0.276227310
0.281448770 0.034901850 0.827848780
0.912723320 0.413342680 0.522582010
0.376342770 0.494989050 0.585860480
0.357529270 0.804300080 0.052957840
0.198493310 0.078037310 0.013691660
0.733006970 0.061936780 0.216750290
0.371752100 0.458623540 0.344489390
0.492240670 0.233162630 0.572384310
0.221402560 0.805368110 0.504818630
0.765221370 0.586047540 0.664596150
0.965734550 0.453689710 0.632704290
0.885259660 0.492301550 0.135390320
0.029035450 0.088003110 0.553098840
0.003305220 0.559181820 0.085763940
0.725062240 0.904895760 0.260845740
0.288816460 0.324682680 0.722960850
0.308297240 0.444920390 0.189667660
0.579327830 0.712387510 0.739536830
0.688912940 0.534561410 0.626478270
0.377229000 0.744834190 0.556145680
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.70997047 0.75953596 0.53281025
0.70256195 0.99121033 0.80359496
0.01459331 0.48857734 0.40365809
0.77529028 0.14660351 0.58145340
0.87005222 0.54834927 0.75970211
0.72343311 0.40222472 0.18835977
0.90788744 0.03655282 0.27722260
0.95255898 0.45408559 0.76813249
0.18764722 0.98306364 0.57826285
0.27170048 0.54338220 0.26884247
0.20921709 0.40835334 0.97274089
0.62983135 0.73642646 0.41168059
0.28042835 0.47092071 0.25328830
0.38208555 0.50387012 0.70299668
0.23946020 0.51578366 0.27622731
0.28144877 0.03490185 0.82784878
0.91272332 0.41334268 0.52258201
0.37634277 0.49498905 0.58586048
0.35752927 0.80430008 0.05295784
0.19849331 0.07803731 0.01369166
0.73300697 0.06193678 0.21675029
0.37175210 0.45862354 0.34448939
0.49224067 0.23316263 0.57238431
0.22140256 0.80536811 0.50481863
0.76522137 0.58604754 0.66459615
0.96573455 0.45368971 0.63270429
0.88525966 0.49230155 0.13539032
0.02903545 0.08800311 0.55309884
0.00330522 0.55918182 0.08576394
0.72506224 0.90489576 0.26084574
0.28881646 0.32468268 0.72296085
0.30829724 0.44492039 0.18966766
0.57932783 0.71238751 0.73953683
0.68891294 0.53456141 0.62647827
0.37722900 0.74483419 0.55614568
position of ions in cartesian coordinates (Angst):
5.44057471 14.93483154 5.77420321
5.38380248 19.49026784 8.70876752
0.11182999 9.60694509 4.37454767
5.94112694 2.88267948 6.30136167
6.66729717 10.78224653 8.23308929
5.54374027 7.90898489 2.04130380
6.95723224 0.71874175 3.00433339
7.29955472 8.92873036 8.32445151
1.43795941 19.33007866 6.26678485
2.08206795 10.68457854 2.91351575
1.60325148 8.02949256 10.54184594
4.82646062 14.48042713 4.46148959
2.14895049 9.25976101 2.74495116
2.92795978 9.90764856 7.61855780
1.83500746 10.14190568 2.99354718
2.15677007 0.68627857 8.97161247
6.99429007 8.12759845 5.66335711
2.88395228 9.73301919 6.34912235
2.73978255 15.81503290 0.57391788
1.52107408 1.53445543 0.14838008
5.61710571 1.21786910 2.34897925
2.84877352 9.01796053 3.73332109
3.77208948 4.58470011 6.20307759
1.69662996 15.83603368 5.47085075
5.86396788 11.52351138 7.20240127
7.40052043 8.92094614 6.85678089
6.78383330 9.68017461 1.46726010
0.22250156 1.73041395 5.99407593
0.02532823 10.99524804 0.92944612
5.55622445 17.79305582 2.82685310
2.21322941 6.38426801 7.83491470
2.36251258 8.74851412 2.05547775
4.43944709 14.00774685 8.01455291
5.27920875 10.51113446 6.78930790
2.89074355 14.64574916 6.02709533
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3160. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1051 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1124489E+04 (-0.3908589E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3124.45144892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.73137152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01328026
eigenvalues EBANDS = -235.32745441
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1124.48869639 eV
energy without entropy = 1124.47541613 energy(sigma->0) = 1124.48426964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7181088E+03 (-0.6880754E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3124.45144892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.73137152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00990930
eigenvalues EBANDS = -953.43289521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.37988463 eV
energy without entropy = 406.36997533 energy(sigma->0) = 406.37658153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.1815463E+03 (-0.1765524E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3124.45144892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.73137152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00601334
eigenvalues EBANDS = -1134.96327071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.83358649 eV
energy without entropy = 224.83959983 energy(sigma->0) = 224.83559094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1802196E+02 (-0.1748941E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3124.45144892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.73137152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01343197
eigenvalues EBANDS = -1152.97781115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 206.81162742 eV
energy without entropy = 206.82505939 energy(sigma->0) = 206.81610475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1278906E+01 (-0.1216178E+01)
number of electron 136.0000026 magnetization 0.0922746
augmentation part -9.5427192 magnetization 0.0855998
Broyden mixing:
rms(total) = 0.11322E+03 rms(broyden)= 0.11322E+03
rms(prec ) = 0.11333E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3124.45144892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.73137152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01114709
eigenvalues EBANDS = -1154.28129593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 205.53272170 eV
energy without entropy = 205.52157461 energy(sigma->0) = 205.52900601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.7084334E+01 (-0.1749479E+03)
number of electron 135.9999992 magnetization 0.0547836
augmentation part -8.5600245 magnetization 0.2581283
Broyden mixing:
rms(total) = 0.17944E+02 rms(broyden)= 0.17943E+02
rms(prec ) = 0.19400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3614.88389959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.23863116
PAW double counting = 1140258.60791340 -1139705.89737218
entropy T*S EENTRO = 0.01533295
eigenvalues EBANDS = -660.80337640
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.61705540 eV
energy without entropy = 212.60172244 energy(sigma->0) = 212.61194441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.4693813E+02 (-0.2422153E+03)
number of electron 136.0000023 magnetization 0.0374871
augmentation part -7.6447639 magnetization 0.2136304
Broyden mixing:
rms(total) = 0.25520E+02 rms(broyden)= 0.25519E+02
rms(prec ) = 0.26682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
0.9525 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3150.50026070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.71722603
PAW double counting = 847153.30086736 -846599.91738163
entropy T*S EENTRO = 0.00016795
eigenvalues EBANDS = -1168.30433362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.67892170 eV
energy without entropy = 165.67875375 energy(sigma->0) = 165.67886572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1415624E+03 (-0.4740889E+02)
number of electron 136.0000027 magnetization 0.0186138
augmentation part -7.9525008 magnetization 0.2442897
Broyden mixing:
rms(total) = 0.28079E+02 rms(broyden)= 0.28079E+02
rms(prec ) = 0.28357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
1.1672 0.3436 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3305.93001901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.84853732
PAW double counting = 1009541.01260218 -1008988.64219772
entropy T*S EENTRO = 0.02329704
eigenvalues EBANDS = -872.19089384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.24133971 eV
energy without entropy = 307.21804266 energy(sigma->0) = 307.23357403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1567567E+02 (-0.1826020E+02)
number of electron 136.0000028 magnetization 0.0114724
augmentation part -8.0001269 magnetization 0.2327417
Broyden mixing:
rms(total) = 0.17524E+02 rms(broyden)= 0.17524E+02
rms(prec ) = 0.17581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5983
1.0989 0.4801 0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3376.68276264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.79174738
PAW double counting = 1172196.75390847 -1171645.44611880
entropy T*S EENTRO = -0.01122476
eigenvalues EBANDS = -786.72213509
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.91700817 eV
energy without entropy = 322.92823294 energy(sigma->0) = 322.92074976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2970273E+01 (-0.5444551E+01)
number of electron 136.0000024 magnetization 0.0140685
augmentation part -8.1990930 magnetization -0.0205204
Broyden mixing:
rms(total) = 0.16461E+02 rms(broyden)= 0.16461E+02
rms(prec ) = 0.16602E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
1.0717 0.4546 0.4546 0.4501 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3371.31067384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.17449119
PAW double counting = 1153697.55413624 -1153146.22203050
entropy T*S EENTRO = 0.00512629
eigenvalues EBANDS = -795.72242026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.94673512 eV
energy without entropy = 319.94160882 energy(sigma->0) = 319.94502635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1812919E+00 (-0.4700469E+00)
number of electron 136.0000023 magnetization 0.0287020
augmentation part -8.2474055 magnetization -0.0299881
Broyden mixing:
rms(total) = 0.16375E+02 rms(broyden)= 0.16375E+02
rms(prec ) = 0.16508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
1.0454 0.5220 0.5220 0.4859 0.3219 0.3219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3371.79612481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.22258838
PAW double counting = 1145166.23496212 -1144614.87848769
entropy T*S EENTRO = 0.01551401
eigenvalues EBANDS = -795.40492041
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.76544322 eV
energy without entropy = 319.74992921 energy(sigma->0) = 319.76027189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2565323E+01 (-0.2285386E+00)
number of electron 136.0000024 magnetization 0.0044208
augmentation part -8.2362542 magnetization -0.0574391
Broyden mixing:
rms(total) = 0.18088E+02 rms(broyden)= 0.18088E+02
rms(prec ) = 0.18226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
0.7908 1.0563 0.6669 0.6669 0.5353 0.3880 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3364.90448220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.54242290
PAW double counting = 1099340.21562539 -1098788.78923067
entropy T*S EENTRO = 0.00382558
eigenvalues EBANDS = -804.60028363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.20011994 eV
energy without entropy = 317.19629436 energy(sigma->0) = 317.19884474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1500633E+01 (-0.6061647E+00)
number of electron 136.0000024 magnetization 0.1193228
augmentation part -8.1975096 magnetization 0.0801182
Broyden mixing:
rms(total) = 0.16104E+02 rms(broyden)= 0.16104E+02
rms(prec ) = 0.16230E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
0.9553 0.9553 0.9661 0.8695 0.8695 0.6065 0.4132 0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3371.85214789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.37484624
PAW double counting = 1150245.61270760 -1149694.24290021
entropy T*S EENTRO = -0.03609760
eigenvalues EBANDS = -796.22305108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.70075296 eV
energy without entropy = 318.73685056 energy(sigma->0) = 318.71278549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1565779E+02 (-0.3668263E+01)
number of electron 136.0000023 magnetization 0.2653349
augmentation part -8.2751586 magnetization 0.0916126
Broyden mixing:
rms(total) = 0.21792E+02 rms(broyden)= 0.21792E+02
rms(prec ) = 0.22108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8318
1.0296 1.0296 1.5111 1.0581 1.0581 0.5833 0.4181 0.4181 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3381.55795446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.12480468
PAW double counting = 1002842.68498060 -1002291.56280647
entropy T*S EENTRO = -0.02592906
eigenvalues EBANDS = -803.18761589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.04295843 eV
energy without entropy = 303.06888749 energy(sigma->0) = 303.05160145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.9799371E+01 (-0.3930404E+01)
number of electron 136.0000009 magnetization 0.2900981
augmentation part -8.8640451 magnetization 0.4050394
Broyden mixing:
rms(total) = 0.23169E+02 rms(broyden)= 0.23168E+02
rms(prec ) = 0.23362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
2.3111 1.0160 1.0160 0.9026 0.9026 0.5947 0.4246 0.4246 0.3745 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3426.53937700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.69062334
PAW double counting = 1047707.55621039 -1047157.29814875
entropy T*S EENTRO = -0.04374955
eigenvalues EBANDS = -750.95907115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.84232897 eV
energy without entropy = 312.88607852 energy(sigma->0) = 312.85691215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1135339E+01 (-0.3803732E+01)
number of electron 136.0000022 magnetization 0.3168675
augmentation part -8.2499756 magnetization 0.9614644
Broyden mixing:
rms(total) = 0.18658E+02 rms(broyden)= 0.18658E+02
rms(prec ) = 0.18892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8378
2.4587 0.9253 0.9253 1.0079 1.0079 0.5908 0.5908 0.4190 0.4190 0.5079
0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3428.52181201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.21097109
PAW double counting = 1138220.39865122 -1137670.66525777
entropy T*S EENTRO = -0.01825602
eigenvalues EBANDS = -750.09245304
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.70698966 eV
energy without entropy = 311.72524568 energy(sigma->0) = 311.71307500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4931523E+01 (-0.1367455E+01)
number of electron 135.9999993 magnetization 0.2716178
augmentation part -9.1729264 magnetization 0.9703338
Broyden mixing:
rms(total) = 0.25317E+02 rms(broyden)= 0.25317E+02
rms(prec ) = 0.25548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
2.7096 0.9054 0.9054 0.9807 0.9807 0.6953 0.6953 0.4222 0.4222 0.5222
0.3694 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3450.27880216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.71383166
PAW double counting = 1091939.97377263 -1091390.69740944
entropy T*S EENTRO = 0.02082151
eigenvalues EBANDS = -735.34617278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.77546648 eV
energy without entropy = 306.75464496 energy(sigma->0) = 306.76852597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5231309E+01 (-0.1137930E+01)
number of electron 136.0000019 magnetization 0.2060525
augmentation part -8.3666210 magnetization 0.4461956
Broyden mixing:
rms(total) = 0.26001E+02 rms(broyden)= 0.26001E+02
rms(prec ) = 0.26181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
2.7540 0.9457 0.9457 1.0299 1.0299 0.9028 0.9028 0.5696 0.4267 0.4267
0.3955 0.3955 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3447.61167301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.58474316
PAW double counting = 1107248.02373898 -1106698.92624718
entropy T*S EENTRO = -0.00622537
eigenvalues EBANDS = -732.70516309
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.00677553 eV
energy without entropy = 312.01300090 energy(sigma->0) = 312.00885065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.5491152E+01 (-0.1153036E+01)
number of electron 135.9999990 magnetization 0.1460680
augmentation part -9.2588823 magnetization 0.7437529
Broyden mixing:
rms(total) = 0.21924E+02 rms(broyden)= 0.21924E+02
rms(prec ) = 0.22106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8228
2.8802 0.9697 0.9697 1.0377 1.0377 0.9353 0.9353 0.5836 0.4285 0.4285
0.3848 0.3783 0.3783 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3456.61513542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.74874621
PAW double counting = 1158632.76661571 -1158083.82723419
entropy T*S EENTRO = -0.04593124
eigenvalues EBANDS = -717.84872913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.49792789 eV
energy without entropy = 317.54385913 energy(sigma->0) = 317.51323831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.7168178E+01 (-0.6926505E+00)
number of electron 136.0000013 magnetization 0.1421080
augmentation part -8.6012265 magnetization 0.5737756
Broyden mixing:
rms(total) = 0.15761E+02 rms(broyden)= 0.15761E+02
rms(prec ) = 0.15889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
2.8052 0.9897 0.9897 0.9973 0.9973 1.0195 1.0195 0.5764 0.4468 0.4468
0.4106 0.4106 0.3837 0.3837 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3456.10586887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.93957187
PAW double counting = 1190935.00903654 -1190386.17696819
entropy T*S EENTRO = 0.01195598
eigenvalues EBANDS = -710.94956596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.66610599 eV
energy without entropy = 324.65415001 energy(sigma->0) = 324.66212066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8107135E-01 (-0.4297592E+00)
number of electron 135.9999995 magnetization 0.1494942
augmentation part -9.0241709 magnetization 0.3333344
Broyden mixing:
rms(total) = 0.16266E+02 rms(broyden)= 0.16266E+02
rms(prec ) = 0.16405E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
2.6788 1.0036 1.0036 0.9955 0.9955 1.0535 1.0535 0.5881 0.5160 0.5160
0.4210 0.4210 0.3793 0.3793 0.2554 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 429.72930068
-Hartree energ DENC = -3457.83335329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.02377513
PAW double counting = 1177391.79199641 -1176842.93942763
entropy T*S EENTRO = 0.02292524
eigenvalues EBANDS = -709.08827664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.74717734 eV
energy without entropy = 324.72425210 energy(sigma->0) = 324.73953559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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