vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 09:03:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.942 0.682 0.938- 21 2.01 13 2.25 18 2.33
2 0.182 0.184 0.859- 35 1.23
3 0.797 0.399 0.203- 20 2.37 26 2.41 7 2.49
4 0.559 0.945 0.989- 22 1.29
5 0.676 0.978 0.492- 24 1.45 30 2.46
6 0.472 0.444 0.376- 15 0.91 26 1.15 20 1.50 7 2.24
7 0.549 0.482 0.189- 12 1.97 20 2.12 6 2.24 26 2.36 3 2.49
8 0.398 0.166 0.384- 27 1.75
9 0.972 0.994 0.103- 32 2.41
10 0.992 0.508 0.329-
11 0.447 0.534 0.649-
12 0.681 0.526 0.056- 17 0.98 7 1.97
13 0.941 0.656 0.735- 18 2.01 1 2.25 25 2.36 21 2.44
14 0.024 0.569 0.094- 17 2.49
15 0.448 0.409 0.429- 6 0.91 26 1.24 20 1.69
16 0.498 0.169 0.046- 33 2.06
17 0.713 0.572 0.026- 12 0.98 14 2.49
18 0.875 0.753 0.772- 13 2.01 21 2.25 1 2.33
19 0.761 0.375 0.779- 31 2.52
20 0.511 0.389 0.285- 26 0.78 6 1.50 15 1.69 7 2.12 3 2.37
21 0.697 0.681 0.872- 1 2.01 18 2.25 13 2.44
22 0.651 0.913 0.908- 4 1.29
23 0.879 0.185 0.655- 30 2.57
24 0.847 0.005 0.464- 5 1.45 30 2.28
25 0.209 0.688 0.643- 29 1.99 13 2.36
26 0.557 0.399 0.346- 20 0.78 6 1.15 15 1.24 7 2.36 3 2.41
27 0.558 0.229 0.379- 8 1.75
28 0.051 0.142 0.302- 32 1.36
29 0.316 0.769 0.566- 25 1.99
30 0.704 0.102 0.520- 24 2.28 5 2.46 23 2.57
31 0.977 0.307 0.904- 19 2.52
32 0.031 0.101 0.203- 28 1.36 9 2.41
33 0.580 0.147 0.223- 16 2.06
34 0.609 0.062 0.832-
35 0.253 0.159 0.949- 2 1.23
-----------------------------------------------------------------------------
| |
| 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)
0.942167090 0.681936000 0.937500990
0.182017820 0.184446760 0.859148180
0.796840430 0.399430030 0.202836990
0.558724960 0.944815730 0.989192240
0.676010370 0.978415140 0.491985880
0.471947750 0.444089830 0.376274030
0.549446950 0.481535020 0.188662790
0.398102500 0.165659320 0.384070470
0.972226230 0.994225430 0.102537330
0.992036760 0.508028190 0.329340320
0.446818280 0.533950080 0.649058500
0.681040320 0.526455440 0.055871170
0.941106870 0.656119700 0.735147570
0.024045320 0.569298010 0.093994010
0.448277150 0.409481110 0.429480250
0.498287090 0.169042410 0.045947440
0.713488900 0.571601610 0.025671300
0.875316580 0.753087650 0.772496690
0.761480700 0.374875150 0.779429010
0.510641730 0.389119050 0.284747490
0.696981630 0.680657260 0.872100050
0.651184630 0.913436320 0.908048310
0.879427040 0.184836760 0.655280610
0.847433840 0.005157690 0.463759590
0.208635840 0.687569690 0.643198780
0.556546360 0.398601010 0.346373830
0.557629560 0.229368600 0.379032480
0.050887040 0.142428730 0.302465650
0.315709020 0.769356040 0.566159270
0.703571030 0.102110240 0.519853450
0.976872590 0.306943950 0.904298500
0.031443990 0.101090950 0.202613370
0.579726080 0.147131310 0.222573760
0.609019580 0.062345930 0.832369380
0.253272760 0.158907680 0.949148520
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)
0.94216709 0.68193600 0.93750099
0.18201782 0.18444676 0.85914818
0.79684043 0.39943003 0.20283699
0.55872496 0.94481573 0.98919224
0.67601037 0.97841514 0.49198588
0.47194775 0.44408983 0.37627403
0.54944695 0.48153502 0.18866279
0.39810250 0.16565932 0.38407047
0.97222623 0.99422543 0.10253733
0.99203676 0.50802819 0.32934032
0.44681828 0.53395008 0.64905850
0.68104032 0.52645544 0.05587117
0.94110687 0.65611970 0.73514757
0.02404532 0.56929801 0.09399401
0.44827715 0.40948111 0.42948025
0.49828709 0.16904241 0.04594744
0.71348890 0.57160161 0.02567130
0.87531658 0.75308765 0.77249669
0.76148070 0.37487515 0.77942901
0.51064173 0.38911905 0.28474749
0.69698163 0.68065726 0.87210005
0.65118463 0.91343632 0.90804831
0.87942704 0.18483676 0.65528061
0.84743384 0.00515769 0.46375959
0.20863584 0.68756969 0.64319878
0.55654636 0.39860101 0.34637383
0.55762956 0.22936860 0.37903248
0.05088704 0.14242873 0.30246565
0.31570902 0.76935604 0.56615927
0.70357103 0.10211024 0.51985345
0.97687259 0.30694395 0.90429850
0.03144399 0.10109095 0.20261337
0.57972608 0.14713131 0.22257376
0.60901958 0.06234593 0.83236938
0.25327276 0.15890768 0.94914852
position of ions in cartesian coordinates (Angst):
7.21992063 13.40897576 10.15994198
1.39482076 3.62679509 9.31081221
6.10626790 7.85403262 2.19819720
4.28156524 18.57800618 10.72013349
5.18033507 19.23867474 5.33177890
3.61658280 8.73218274 4.07777949
4.21046692 9.46847125 2.04458771
3.05069927 3.25737578 4.16227154
7.45026682 19.54955405 1.11122370
7.60207690 9.98940910 3.56914668
3.42401316 10.49911382 7.03401572
5.21888008 10.35174596 0.60549040
7.21179606 12.90134727 7.96698535
0.18426169 11.19416370 1.01863752
3.43519263 8.05166801 4.65438913
3.81842380 3.32389781 0.49794435
5.46753679 11.23945962 0.27820655
6.70763848 14.80803777 8.37174748
5.83530275 7.37120756 8.44687483
3.91309864 7.65128679 3.08588258
5.34103993 13.38383177 9.45117499
4.99009294 17.96098970 9.84075563
6.73913735 3.63446370 7.10144634
6.49397026 0.10141617 5.02588325
1.59879731 13.51975157 6.97051241
4.26487041 7.83773152 3.75374325
4.27317108 4.51009772 4.10767353
0.38995248 2.80059036 3.27789889
2.41930979 15.12792475 6.13561521
5.39153516 2.00780386 5.63378700
7.48587234 6.03546958 9.80011796
0.24095844 1.98776146 2.19577377
4.44249892 2.89305766 2.41208971
4.66697794 1.22591426 9.02060339
1.94085449 3.12461760 10.28616929
--------------------------------------------------------------------------------------------------------
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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. 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 1360
Maximum index for augmentation-charges 1054 (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) : 0.1024795E+04 (-0.3884413E+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 = -323.82351979
-Hartree energ DENC = -2474.01367351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.86668119
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01024131
eigenvalues EBANDS = -232.74754023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1024.79473426 eV
energy without entropy = 1024.80497557 energy(sigma->0) = 1024.79814803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7062207E+03 (-0.6802470E+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 = -323.82351979
-Hartree energ DENC = -2474.01367351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.86668119
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00131445
eigenvalues EBANDS = -938.97981811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.57401215 eV
energy without entropy = 318.57269770 energy(sigma->0) = 318.57357400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.1654588E+03 (-0.1611666E+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 = -323.82351979
-Hartree energ DENC = -2474.01367351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.86668119
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01735409
eigenvalues EBANDS = -1104.41994964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.11521208 eV
energy without entropy = 153.13256617 energy(sigma->0) = 153.12099678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1626125E+02 (-0.1581638E+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 = -323.82351979
-Hartree energ DENC = -2474.01367351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.86668119
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03106853
eigenvalues EBANDS = -1120.66748391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.85396337 eV
energy without entropy = 136.88503190 energy(sigma->0) = 136.86431955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.7695883E+00 (-0.7583573E+00)
number of electron 135.9999994 magnetization 0.0963818
augmentation part -9.6514317 magnetization 0.0610830
Broyden mixing:
rms(total) = 0.66759E+02 rms(broyden)= 0.66759E+02
rms(prec ) = 0.66873E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2474.01367351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.86668119
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03300785
eigenvalues EBANDS = -1121.43513286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.08437510 eV
energy without entropy = 136.11738294 energy(sigma->0) = 136.09537771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.6759200E+02 (-0.1101586E+03)
number of electron 136.0000008 magnetization 0.0902296
augmentation part -7.8107492 magnetization 0.0438765
Broyden mixing:
rms(total) = 0.12627E+02 rms(broyden)= 0.12626E+02
rms(prec ) = 0.13251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8608
0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2798.90389297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.03933109
PAW double counting = 469772.70207573 -469219.48664565
entropy T*S EENTRO = -0.01457150
eigenvalues EBANDS = -732.84552910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.67637333 eV
energy without entropy = 203.69094483 energy(sigma->0) = 203.68123049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3595579E+01 (-0.5086936E+02)
number of electron 135.9999987 magnetization 0.0740140
augmentation part -8.5850502 magnetization 0.2223952
Broyden mixing:
rms(total) = 0.98174E+01 rms(broyden)= 0.98173E+01
rms(prec ) = 0.11034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
0.9567 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2664.09149433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.06624955
PAW double counting = 349836.13693024 -349283.06813919
entropy T*S EENTRO = -0.01188144
eigenvalues EBANDS = -871.08263953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 200.08079410 eV
energy without entropy = 200.09267554 energy(sigma->0) = 200.08475458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4761862E+02 (-0.2114534E+02)
number of electron 135.9999999 magnetization 0.0742516
augmentation part -8.5272758 magnetization -0.0598293
Broyden mixing:
rms(total) = 0.10477E+02 rms(broyden)= 0.10477E+02
rms(prec ) = 0.10560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
0.9370 0.4537 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2692.86326381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.31337965
PAW double counting = 381767.90107869 -381215.55980443
entropy T*S EENTRO = -0.00513150
eigenvalues EBANDS = -794.72435210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.69941510 eV
energy without entropy = 247.70454660 energy(sigma->0) = 247.70112560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4638735E+01 (-0.4787157E+01)
number of electron 136.0000001 magnetization 0.0386156
augmentation part -8.5562512 magnetization -0.0228039
Broyden mixing:
rms(total) = 0.90995E+01 rms(broyden)= 0.90995E+01
rms(prec ) = 0.92030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5218
0.8055 0.7688 0.2564 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2694.68309378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.23164776
PAW double counting = 384018.22981099 -383465.94457069
entropy T*S EENTRO = -0.02514883
eigenvalues EBANDS = -797.54893819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 243.06067965 eV
energy without entropy = 243.08582848 energy(sigma->0) = 243.06906259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.5434645E+01 (-0.3664949E+01)
number of electron 135.9999988 magnetization -0.0330527
augmentation part -8.7146542 magnetization 0.0085244
Broyden mixing:
rms(total) = 0.99959E+01 rms(broyden)= 0.99959E+01
rms(prec ) = 0.10202E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5678
0.8470 0.5158 0.5158 0.6136 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2720.00287765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.14713785
PAW double counting = 357019.02720085 -356467.83873231
entropy T*S EENTRO = -0.02001057
eigenvalues EBANDS = -778.65667572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.62603467 eV
energy without entropy = 237.64604524 energy(sigma->0) = 237.63270486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1524429E+01 (-0.4477885E+01)
number of electron 135.9999994 magnetization -0.1130708
augmentation part -8.7340848 magnetization -0.3813376
Broyden mixing:
rms(total) = 0.11836E+02 rms(broyden)= 0.11836E+02
rms(prec ) = 0.11892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
1.0675 1.0675 0.9708 0.6095 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2734.83876344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04391948
PAW double counting = 324825.52892319 -324275.27926143
entropy T*S EENTRO = 0.01380918
eigenvalues EBANDS = -762.49459266
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.15046326 eV
energy without entropy = 239.13665408 energy(sigma->0) = 239.14586020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1186676E+02 (-0.2461232E+01)
number of electron 135.9999995 magnetization -0.4653673
augmentation part -8.6076425 magnetization -0.2136357
Broyden mixing:
rms(total) = 0.14581E+02 rms(broyden)= 0.14581E+02
rms(prec ) = 0.14765E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
1.5188 1.5188 1.1466 0.3648 0.3648 0.5334 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2744.50419401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.19625635
PAW double counting = 290374.37352375 -289825.86053972
entropy T*S EENTRO = -0.04240778
eigenvalues EBANDS = -765.75069089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.28370290 eV
energy without entropy = 227.32611068 energy(sigma->0) = 227.29783883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7100564E+02 (-0.2336573E+02)
number of electron 135.9999980 magnetization -0.4450032
augmentation part -9.0588453 magnetization -2.1153667
Broyden mixing:
rms(total) = 0.24331E+02 rms(broyden)= 0.24331E+02
rms(prec ) = 0.24932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
2.1555 1.1763 1.1763 0.3773 0.3773 0.4653 0.4653 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2869.14724763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.59327410
PAW double counting = 228870.19456873 -228326.83862406
entropy T*S EENTRO = 0.02951337
eigenvalues EBANDS = -725.63114376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.27806045 eV
energy without entropy = 156.24854708 energy(sigma->0) = 156.26822266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2635614E+01 (-0.4906132E+01)
number of electron 135.9999978 magnetization -0.2890106
augmentation part -9.1114837 magnetization -2.2566915
Broyden mixing:
rms(total) = 0.25516E+02 rms(broyden)= 0.25516E+02
rms(prec ) = 0.26032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7859
2.0994 1.1963 1.1963 0.5192 0.5192 0.3822 0.3822 0.4601 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2878.13387274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.12800921
PAW double counting = 242604.69199445 -242062.41591369
entropy T*S EENTRO = 0.04839815
eigenvalues EBANDS = -722.68441827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.64244659 eV
energy without entropy = 153.59404844 energy(sigma->0) = 153.62631388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3400643E+01 (-0.1226969E+01)
number of electron 135.9999978 magnetization -0.1960753
augmentation part -9.0631133 magnetization -1.8423378
Broyden mixing:
rms(total) = 0.23326E+02 rms(broyden)= 0.23326E+02
rms(prec ) = 0.23915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
1.8817 1.2783 1.2783 0.7192 0.7192 0.3678 0.3678 0.4536 0.4536 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2868.37288971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.78102146
PAW double counting = 268394.12875129 -267851.48214112
entropy T*S EENTRO = 0.02878496
eigenvalues EBANDS = -727.74266180
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 157.04309007 eV
energy without entropy = 157.01430511 energy(sigma->0) = 157.03349509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1228235E+02 (-0.7499362E+00)
number of electron 135.9999979 magnetization 0.0729914
augmentation part -8.9886060 magnetization -2.0851927
Broyden mixing:
rms(total) = 0.21208E+02 rms(broyden)= 0.21208E+02
rms(prec ) = 0.21760E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8351
2.1296 1.6692 0.9937 0.9937 0.8988 0.3736 0.3736 0.4914 0.4914 0.4534
0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2867.10572997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.63784257
PAW double counting = 290580.01006401 -290037.22387011
entropy T*S EENTRO = 0.01948708
eigenvalues EBANDS = -718.00093506
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 169.32544129 eV
energy without entropy = 169.30595421 energy(sigma->0) = 169.31894560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1443889E+02 (-0.1304722E+01)
number of electron 135.9999982 magnetization 0.1639621
augmentation part -8.8679056 magnetization -1.4963241
Broyden mixing:
rms(total) = 0.17906E+02 rms(broyden)= 0.17906E+02
rms(prec ) = 0.18477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
2.2810 1.6354 1.0739 1.0739 0.8297 0.3753 0.3753 0.5169 0.5169 0.4251
0.4251 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2874.62884345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.69592618
PAW double counting = 325193.26599483 -324650.48429012
entropy T*S EENTRO = -0.05752607
eigenvalues EBANDS = -700.89934731
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 183.76432961 eV
energy without entropy = 183.82185568 energy(sigma->0) = 183.78350496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.7177742E+01 (-0.1638074E+01)
number of electron 135.9999981 magnetization 0.2213363
augmentation part -8.8640269 magnetization -1.3581101
Broyden mixing:
rms(total) = 0.15544E+02 rms(broyden)= 0.15544E+02
rms(prec ) = 0.16048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
2.4327 1.4500 1.1816 1.1816 0.6648 0.6648 0.3736 0.3736 0.6062 0.5429
0.5429 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2874.57115937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.18927216
PAW double counting = 335749.16844804 -335206.13320586
entropy T*S EENTRO = -0.05722247
eigenvalues EBANDS = -693.53978433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.94207174 eV
energy without entropy = 190.99929421 energy(sigma->0) = 190.96114590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1144295E+02 (-0.4438544E+00)
number of electron 135.9999982 magnetization 0.2115436
augmentation part -8.8085678 magnetization -1.0310539
Broyden mixing:
rms(total) = 0.13592E+02 rms(broyden)= 0.13592E+02
rms(prec ) = 0.14056E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
2.2324 1.2527 1.2527 1.5100 0.7075 0.7075 0.3730 0.3730 0.5669 0.5669
0.5600 0.3865 0.3284 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2865.07613971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.18908738
PAW double counting = 347243.84619129 -346700.25793654
entropy T*S EENTRO = -0.01121234
eigenvalues EBANDS = -689.19106475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.38501847 eV
energy without entropy = 202.39623081 energy(sigma->0) = 202.38875592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3990798E+01 (-0.1526998E+00)
number of electron 135.9999982 magnetization 0.1926683
augmentation part -8.7978077 magnetization -0.9485313
Broyden mixing:
rms(total) = 0.12581E+02 rms(broyden)= 0.12581E+02
rms(prec ) = 0.13049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
2.4606 1.2741 1.2741 1.4552 0.8652 0.8652 0.3737 0.3737 0.6223 0.6223
0.5378 0.4579 0.4579 0.3143 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2859.70462613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.51346906
PAW double counting = 348088.86721644 -347545.03019031
entropy T*S EENTRO = -0.00363882
eigenvalues EBANDS = -689.50374376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 206.37581626 eV
energy without entropy = 206.37945508 energy(sigma->0) = 206.37702920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.7181348E+01 (-0.1488211E+00)
number of electron 135.9999983 magnetization 0.0989973
augmentation part -8.7639801 magnetization -0.8590847
Broyden mixing:
rms(total) = 0.12229E+02 rms(broyden)= 0.12229E+02
rms(prec ) = 0.12647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
2.3528 1.6314 1.6314 1.4740 1.0363 1.0363 0.6474 0.6474 0.3737 0.3737
0.5923 0.5125 0.5125 0.3609 0.3191 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2853.48244729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.56293154
PAW double counting = 349019.21197818 -348475.11948702
entropy T*S EENTRO = 0.00361988
eigenvalues EBANDS = -687.75783612
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.55716399 eV
energy without entropy = 213.55354411 energy(sigma->0) = 213.55595736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1108612E+02 (-0.5714020E+00)
number of electron 135.9999984 magnetization 0.0412387
augmentation part -8.7329018 magnetization -0.8503816
Broyden mixing:
rms(total) = 0.11474E+02 rms(broyden)= 0.11474E+02
rms(prec ) = 0.11827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
1.9728 1.9728 2.1979 1.5115 1.0570 1.0570 0.7158 0.7158 0.3736 0.3736
0.6371 0.5115 0.5115 0.4489 0.4489 0.3131 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -323.82351979
-Hartree energ DENC = -2835.18982807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.90643040
PAW double counting = 349127.93866728 -348583.12409554
entropy T*S EENTRO = -0.00585388
eigenvalues EBANDS = -691.33344630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.64328099 eV
energy without entropy = 224.64913486 energy(sigma->0) = 224.64523228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
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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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