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 18:24:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.212 0.351- 23 1.32 6 1.39 29 1.55 5 1.69 32 2.03 10 2.05
2 0.427 0.927 0.637- 24 2.36
3 0.864 0.599 0.673- 12 2.52
4 0.725 0.771 0.879-
5 0.021 0.176 0.301- 1 1.69 29 1.93 23 2.12 6 2.24 32 2.50
6 0.175 0.195 0.474- 10 1.05 1 1.39 29 1.49 23 1.52 5 2.24
7 0.695 0.955 0.253- 21 1.56 26 2.41
8 0.636 0.685 0.532- 15 1.47 35 1.56 12 2.39 27 2.66
9 0.160 0.719 0.902- 31 1.73
10 0.286 0.177 0.521- 6 1.05 23 1.63 29 1.71 1 2.05
11 0.583 0.293 0.673- 17 1.85 20 2.12
12 0.548 0.625 0.713- 8 2.39 3 2.52 14 2.56
13 0.462 0.956 0.929- 24 1.64 28 1.95 26 2.65
14 0.454 0.501 0.702- 12 2.56
15 0.738 0.730 0.614- 35 0.15 8 1.47
16 0.434 0.370 0.114-
17 0.595 0.324 0.833- 20 1.50 11 1.85 18 2.26
18 0.773 0.236 0.879- 20 2.24 17 2.26
19 0.753 0.830 0.385-
20 0.776 0.338 0.786- 17 1.50 11 2.12 18 2.24
21 0.636 0.011 0.346- 7 1.56
22 0.688 0.459 0.905-
23 0.266 0.151 0.379- 29 0.52 1 1.32 6 1.52 10 1.63 5 2.12
24 0.411 0.002 0.808- 13 1.64 2 2.36
25 0.119 0.484 0.091-
26 0.742 0.000 0.049- 7 2.41 13 2.65
27 0.468 0.596 0.391- 8 2.66
28 0.285 0.976 0.053- 13 1.95
29 0.213 0.136 0.391- 23 0.52 6 1.49 1 1.55 10 1.71 5 1.93
30 0.015 0.916 0.472-
31 0.315 0.772 0.966- 9 1.73
32 0.120 0.295 0.261- 1 2.03 5 2.50
33 0.913 0.257 0.057-
34 0.655 0.730 0.337-
35 0.735 0.738 0.615- 15 0.15 8 1.56
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.208215100 0.211895490 0.351282840
0.427104300 0.927065550 0.637287490
0.864400570 0.599239040 0.672899460
0.724661080 0.770900020 0.879305650
0.021404210 0.176035370 0.301126700
0.174805160 0.195043570 0.473704770
0.694703930 0.954956160 0.253240640
0.635664810 0.685480120 0.531923960
0.159951290 0.718722140 0.902395300
0.285582580 0.177011240 0.521007770
0.582502260 0.293214460 0.672592210
0.548011050 0.625442560 0.713478570
0.461979040 0.956046260 0.929442710
0.453866190 0.500838440 0.702296870
0.737531470 0.729985550 0.614086180
0.433685390 0.370408470 0.113893590
0.595183930 0.324305660 0.833277130
0.773261340 0.236299010 0.878879360
0.752829850 0.830473190 0.385315580
0.776059220 0.338082010 0.785742780
0.636456100 0.010841820 0.346468110
0.687552600 0.458760760 0.905066860
0.266462910 0.150670540 0.378596300
0.411317710 0.001648620 0.807926050
0.119299820 0.484435180 0.090574850
0.741678480 0.000289750 0.049187590
0.468447820 0.595982810 0.390992740
0.284993390 0.976150790 0.053276000
0.212788630 0.136286020 0.390881960
0.015202010 0.916002560 0.471577290
0.314964710 0.772029660 0.966375200
0.119674570 0.295293280 0.261080770
0.912700060 0.256901290 0.056688960
0.655282590 0.729531830 0.336845850
0.734780840 0.737552460 0.615381610
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)
0.20821510 0.21189549 0.35128284
0.42710430 0.92706555 0.63728749
0.86440057 0.59923904 0.67289946
0.72466108 0.77090002 0.87930565
0.02140421 0.17603537 0.30112670
0.17480516 0.19504357 0.47370477
0.69470393 0.95495616 0.25324064
0.63566481 0.68548012 0.53192396
0.15995129 0.71872214 0.90239530
0.28558258 0.17701124 0.52100777
0.58250226 0.29321446 0.67259221
0.54801105 0.62544256 0.71347857
0.46197904 0.95604626 0.92944271
0.45386619 0.50083844 0.70229687
0.73753147 0.72998555 0.61408618
0.43368539 0.37040847 0.11389359
0.59518393 0.32430566 0.83327713
0.77326134 0.23629901 0.87887936
0.75282985 0.83047319 0.38531558
0.77605922 0.33808201 0.78574278
0.63645610 0.01084182 0.34646811
0.68755260 0.45876076 0.90506686
0.26646291 0.15067054 0.37859630
0.41131771 0.00164862 0.80792605
0.11929982 0.48443518 0.09057485
0.74167848 0.00028975 0.04918759
0.46844782 0.59598281 0.39099274
0.28499339 0.97615079 0.05327600
0.21278863 0.13628602 0.39088196
0.01520201 0.91600256 0.47157729
0.31496471 0.77202966 0.96637520
0.11967457 0.29529328 0.26108077
0.91270006 0.25690129 0.05668896
0.65528259 0.72953183 0.33684585
0.73478084 0.73755246 0.61538161
position of ions in cartesian coordinates (Angst):
1.59557313 4.16652221 3.80694347
3.27294296 18.22898262 6.90645022
6.62398801 11.78289717 7.29238640
5.55315032 15.15828418 9.52926395
0.16402260 3.46140108 3.26338834
1.33954942 3.83516122 5.13366176
5.32358569 18.77739847 2.74443466
4.87116301 13.47866415 5.76459825
1.22572273 14.13230531 9.77949249
2.18844787 3.48058971 5.64629667
4.46377307 5.76550525 7.28905665
4.19946348 12.29813960 7.73215277
3.54019158 18.79883322 10.07261230
3.47802200 9.84803633 7.61097378
5.65177741 14.35377887 6.65501160
3.32337451 7.28337879 1.23429445
4.56095397 6.37685462 9.03044091
5.92557897 4.64637106 9.52464413
5.76901042 16.32967738 4.17576512
5.94701941 6.64774037 8.51529880
4.87722674 0.21318379 3.75476499
5.26878433 9.02065870 9.80844488
2.04193193 2.96264990 4.10294654
3.15196874 0.03241698 8.75570466
0.91420645 9.52549739 0.98158320
5.68355636 0.00569738 0.53305870
3.58976249 11.71886959 4.23728998
2.18393285 19.19415060 0.57736586
1.63062055 2.67980564 4.23608943
0.11649452 18.01144994 5.11060570
2.41360607 15.18049641 10.47285930
0.91707820 5.80638129 2.82940019
6.99411183 5.05147576 0.61435300
5.02149602 14.34485733 3.65048606
5.63069906 14.50256778 6.66905051
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3162. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 1050 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1379462E+04 (-0.3938441E+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 = -172.40856331
-Hartree energ DENC = -2229.65128036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37339786
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00297493
eigenvalues EBANDS = -273.35829155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1379.46188228 eV
energy without entropy = 1379.46485722 energy(sigma->0) = 1379.46287393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7358696E+03 (-0.7063581E+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 = -172.40856331
-Hartree energ DENC = -2229.65128036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37339786
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01808546
eigenvalues EBANDS = -1009.21274720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.59231612 eV
energy without entropy = 643.61040158 energy(sigma->0) = 643.59834461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1705205E+03 (-0.1649285E+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 = -172.40856331
-Hartree energ DENC = -2229.65128036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37339786
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01914924
eigenvalues EBANDS = -1179.73220621
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.07179333 eV
energy without entropy = 473.09094256 energy(sigma->0) = 473.07817641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1291768E+02 (-0.1258786E+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 = -172.40856331
-Hartree energ DENC = -2229.65128036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37339786
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03083713
eigenvalues EBANDS = -1192.63820164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.15411000 eV
energy without entropy = 460.18494713 energy(sigma->0) = 460.16438905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.7573476E+00 (-0.7410056E+00)
number of electron 135.9999982 magnetization 0.0927589
augmentation part -10.0229872 magnetization 0.0782684
Broyden mixing:
rms(total) = 0.25203E+03 rms(broyden)= 0.25203E+03
rms(prec ) = 0.25208E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2229.65128036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37339786
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01652625
eigenvalues EBANDS = -1193.40986014
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 459.39676238 eV
energy without entropy = 459.41328863 energy(sigma->0) = 459.40227113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3528861E+02 (-0.1486959E+03)
number of electron 135.9999977 magnetization 0.0843296
augmentation part -9.2286419 magnetization 0.0283010
Broyden mixing:
rms(total) = 0.99976E+02 rms(broyden)= 0.99976E+02
rms(prec ) = 0.10020E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
1.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2662.34720438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.97925285
PAW double counting = 3901703.80162819 -3901150.30024487
entropy T*S EENTRO = 0.01472513
eigenvalues EBANDS = -730.18350571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 494.68536990 eV
energy without entropy = 494.67064477 energy(sigma->0) = 494.68046152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3289989E+03 (-0.5447992E+03)
number of electron 136.0000019 magnetization 0.1136631
augmentation part -7.0815608 magnetization -0.4576685
Broyden mixing:
rms(total) = 0.10741E+03 rms(broyden)= 0.10741E+03
rms(prec ) = 0.10813E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
1.2269 0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2226.95051444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.20485497
PAW double counting = 7638419.25949685 -7637865.27017785
entropy T*S EENTRO = 0.00047145
eigenvalues EBANDS = -1488.82712589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.68651954 eV
energy without entropy = 165.68604810 energy(sigma->0) = 165.68636239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4465263E+03 (-0.2233150E+03)
number of electron 136.0000012 magnetization 0.1116305
augmentation part -7.5014540 magnetization -0.1426234
Broyden mixing:
rms(total) = 0.76412E+02 rms(broyden)= 0.76412E+02
rms(prec ) = 0.76489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6550
1.2115 0.3767 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2399.90485864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.17635856
PAW double counting = 6401982.64335086 -6401428.78425333
entropy T*S EENTRO = -0.02470659
eigenvalues EBANDS = -870.21958349
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 612.21281465 eV
energy without entropy = 612.23752124 energy(sigma->0) = 612.22105018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4832935E+02 (-0.4760663E+02)
number of electron 136.0000001 magnetization 0.1076963
augmentation part -8.4470616 magnetization 0.0358857
Broyden mixing:
rms(total) = 0.35466E+02 rms(broyden)= 0.35466E+02
rms(prec ) = 0.35575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4918
1.2127 0.3730 0.3730 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2417.94843894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.71966244
PAW double counting = 6125470.53846850 -6124917.20919558
entropy T*S EENTRO = -0.06277815
eigenvalues EBANDS = -901.39414845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.88346933 eV
energy without entropy = 563.94624748 energy(sigma->0) = 563.90439538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3750360E+01 (-0.4664218E+01)
number of electron 135.9999997 magnetization 0.1011971
augmentation part -8.5975807 magnetization 0.1101015
Broyden mixing:
rms(total) = 0.24922E+02 rms(broyden)= 0.24922E+02
rms(prec ) = 0.25024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
1.2781 0.3885 0.3885 0.3126 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2431.10777991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.10200386
PAW double counting = 6315835.21735923 -6315282.22161096
entropy T*S EENTRO = 0.04338113
eigenvalues EBANDS = -884.87474078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 567.63382923 eV
energy without entropy = 567.59044810 energy(sigma->0) = 567.61936886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5276718E+01 (-0.5725731E+00)
number of electron 135.9999997 magnetization 0.0858034
augmentation part -8.6047597 magnetization 0.0851364
Broyden mixing:
rms(total) = 0.23938E+02 rms(broyden)= 0.23938E+02
rms(prec ) = 0.24030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5809
1.3448 0.5005 0.5005 0.4161 0.4161 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2444.26612137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.55550941
PAW double counting = 6584132.56566525 -6583579.88553546
entropy T*S EENTRO = 0.02365291
eigenvalues EBANDS = -866.65082941
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.91054689 eV
energy without entropy = 572.88689398 energy(sigma->0) = 572.90266259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.8527588E+01 (-0.1336414E+01)
number of electron 135.9999995 magnetization 0.0415499
augmentation part -8.6138048 magnetization -0.0202705
Broyden mixing:
rms(total) = 0.28995E+02 rms(broyden)= 0.28995E+02
rms(prec ) = 0.29050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
1.5001 1.5001 0.5030 0.5030 0.8191 0.5243 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2466.41572514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.40463308
PAW double counting = 7338520.34265996 -7337968.24196043
entropy T*S EENTRO = 0.00371321
eigenvalues EBANDS = -836.52514404
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 581.43813486 eV
energy without entropy = 581.43442165 energy(sigma->0) = 581.43689712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1957197E+02 (-0.1235850E+02)
number of electron 135.9999996 magnetization 0.0059511
augmentation part -8.6493475 magnetization -0.0259702
Broyden mixing:
rms(total) = 0.57254E+02 rms(broyden)= 0.57254E+02
rms(prec ) = 0.57386E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
1.9748 1.5551 0.4762 0.4762 0.7643 0.4996 0.4996 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2540.48768695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.51077017
PAW double counting = 9440094.94252685 -9439544.58748690
entropy T*S EENTRO = -0.01604746
eigenvalues EBANDS = -784.15359849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 561.86616127 eV
energy without entropy = 561.88220872 energy(sigma->0) = 561.87151042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1993380E+02 (-0.6532647E+01)
number of electron 135.9999994 magnetization 0.0051305
augmentation part -9.6002567 magnetization -0.2710873
Broyden mixing:
rms(total) = 0.83188E+02 rms(broyden)= 0.83188E+02
rms(prec ) = 0.83225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
1.7632 1.7632 0.7617 0.4724 0.4724 0.4823 0.4823 0.3222 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2556.85786514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.61232999
PAW double counting = 10368960.47043301-10368410.94514935
entropy T*S EENTRO = 0.00264207
eigenvalues EBANDS = -748.93699287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 581.79996210 eV
energy without entropy = 581.79732004 energy(sigma->0) = 581.79908141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3211757E+01 (-0.1112808E+01)
number of electron 135.9999991 magnetization -0.0096819
augmentation part -8.7808224 magnetization -0.1702188
Broyden mixing:
rms(total) = 0.81541E+02 rms(broyden)= 0.81541E+02
rms(prec ) = 0.81576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7794
1.9781 1.9781 0.7951 0.5057 0.5057 0.5231 0.5231 0.4368 0.3580 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2549.51100334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.99471793
PAW double counting = 10268492.40031852-10267942.94046344
entropy T*S EENTRO = -0.05003698
eigenvalues EBANDS = -752.57160163
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 585.01171960 eV
energy without entropy = 585.06175657 energy(sigma->0) = 585.02839859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2789241E+01 (-0.2680500E+01)
number of electron 135.9999991 magnetization -0.0425025
augmentation part -9.5909308 magnetization 0.0029415
Broyden mixing:
rms(total) = 0.72596E+02 rms(broyden)= 0.72596E+02
rms(prec ) = 0.72629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
2.0908 2.0908 0.7911 0.5248 0.5248 0.5755 0.5755 0.4837 0.3630 0.2283
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2589.57537281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.61704338
PAW double counting = 9535986.40860234 -9535437.43477068
entropy T*S EENTRO = -0.01209518
eigenvalues EBANDS = -716.22606642
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 582.22247826 eV
energy without entropy = 582.23457344 energy(sigma->0) = 582.22650999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1685865E+01 (-0.7544095E+00)
number of electron 135.9999993 magnetization -0.0613728
augmentation part -9.5519170 magnetization -0.2298859
Broyden mixing:
rms(total) = 0.66472E+02 rms(broyden)= 0.66472E+02
rms(prec ) = 0.66508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
2.3088 2.3088 0.9112 0.9112 0.7818 0.5069 0.5069 0.5000 0.5000 0.3285
0.3285 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2589.90808190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.16364460
PAW double counting = 9016610.28332556 -9016061.60356334
entropy T*S EENTRO = 0.00362197
eigenvalues EBANDS = -714.38253874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.90834333 eV
energy without entropy = 583.90472136 energy(sigma->0) = 583.90713600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1842824E+01 (-0.1052916E+01)
number of electron 135.9999991 magnetization -0.0555419
augmentation part -9.5187407 magnetization -0.2823610
Broyden mixing:
rms(total) = 0.55445E+02 rms(broyden)= 0.55445E+02
rms(prec ) = 0.55480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8231
2.2452 2.2452 1.1149 1.1149 0.5030 0.5030 0.5819 0.5819 0.5136 0.5136
0.3252 0.2766 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2613.97527034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.91204539
PAW double counting = 8330671.74256761 -8330123.59382156
entropy T*S EENTRO = 0.00192708
eigenvalues EBANDS = -689.19141470
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 585.75116708 eV
energy without entropy = 585.74924000 energy(sigma->0) = 585.75052472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2130305E+01 (-0.7839400E+00)
number of electron 135.9999994 magnetization -0.0145785
augmentation part -9.4320896 magnetization -0.5491615
Broyden mixing:
rms(total) = 0.46049E+02 rms(broyden)= 0.46049E+02
rms(prec ) = 0.46087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
2.3009 2.3009 1.1153 1.1153 0.5050 0.5050 0.5755 0.5755 0.6179 0.4646
0.4646 0.3132 0.3132 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2614.15156498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.26851685
PAW double counting = 7779103.34306204 -7778555.41354863
entropy T*S EENTRO = -0.00072665
eigenvalues EBANDS = -687.30645744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.88147188 eV
energy without entropy = 587.88219853 energy(sigma->0) = 587.88171409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.6152164E+01 (-0.7168006E+00)
number of electron 135.9999988 magnetization -0.0034929
augmentation part -8.8249732 magnetization -0.7806857
Broyden mixing:
rms(total) = 0.32808E+02 rms(broyden)= 0.32808E+02
rms(prec ) = 0.32820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7590
2.2991 2.2991 1.1108 1.1108 0.5053 0.5053 0.5822 0.5822 0.5965 0.4748
0.4748 0.3147 0.3147 0.1813 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2606.37267334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.54842530
PAW double counting = 7136037.83550775 -7135489.68449017
entropy T*S EENTRO = -0.02776724
eigenvalues EBANDS = -688.84774048
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.03363562 eV
energy without entropy = 594.06140285 energy(sigma->0) = 594.04289136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.3938964E-02 (-0.1417238E+00)
number of electron 135.9999987 magnetization 0.0009536
augmentation part -8.8160681 magnetization -0.7885947
Broyden mixing:
rms(total) = 0.28612E+02 rms(broyden)= 0.28612E+02
rms(prec ) = 0.28624E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.2867 2.2867 1.0974 1.0974 0.5052 0.5052 0.5870 0.5870 0.5505 0.4982
0.4982 0.3123 0.3123 0.1814 0.1303 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2603.57634025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.79925654
PAW double counting = 7115030.72109700 -7114482.49300545
entropy T*S EENTRO = -0.02576380
eigenvalues EBANDS = -691.46838076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.03757458 eV
energy without entropy = 594.06333838 energy(sigma->0) = 594.04616251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2367862E-01 (-0.1065804E-01)
number of electron 135.9999987 magnetization -0.0010172
augmentation part -8.8043954 magnetization -0.8191672
Broyden mixing:
rms(total) = 0.28211E+02 rms(broyden)= 0.28211E+02
rms(prec ) = 0.28223E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
2.3023 2.3023 1.1335 1.1335 0.5063 0.5063 0.6012 0.6012 0.5407 0.5080
0.5080 0.2627 0.3110 0.3110 0.1815 0.1989 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2602.13382833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.94741730
PAW double counting = 7132245.20061261 -7131696.93313110
entropy T*S EENTRO = -0.02691419
eigenvalues EBANDS = -692.77729286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.06125320 eV
energy without entropy = 594.08816739 energy(sigma->0) = 594.07022460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2125520E+00 (-0.6359899E-02)
number of electron 135.9999987 magnetization -0.0043709
augmentation part -8.8136067 magnetization -0.8322891
Broyden mixing:
rms(total) = 0.26872E+02 rms(broyden)= 0.26872E+02
rms(prec ) = 0.26883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.2744 2.2744 1.1978 1.1978 0.6629 0.5087 0.5087 0.6061 0.6061 0.5379
0.5379 0.3817 0.3817 0.4511 0.3149 0.3149 0.1821 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2602.75550399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.85472683
PAW double counting = 7070363.91625202 -7069815.65072518
entropy T*S EENTRO = -0.02450799
eigenvalues EBANDS = -692.03620716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.27380525 eV
energy without entropy = 594.29831324 energy(sigma->0) = 594.28197458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1341442E-01 (-0.1719012E-02)
number of electron 135.9999987 magnetization -0.0161967
augmentation part -8.8187650 magnetization -0.8346764
Broyden mixing:
rms(total) = 0.26302E+02 rms(broyden)= 0.26302E+02
rms(prec ) = 0.26314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
2.2236 2.2236 1.1192 1.2181 1.2181 0.5090 0.5090 0.6352 0.6352 0.5526
0.5526 0.5310 0.5310 0.4666 0.3008 0.3008 0.2685 0.2685 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2603.27330327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.81620414
PAW double counting = 7047793.33802547 -7047245.07907152
entropy T*S EENTRO = -0.02553241
eigenvalues EBANDS = -691.56274769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.26039083 eV
energy without entropy = 594.28592324 energy(sigma->0) = 594.26890164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2693588E-01 (-0.3371394E-02)
number of electron 135.9999987 magnetization 0.1433074
augmentation part -8.8159443 magnetization -0.5854578
Broyden mixing:
rms(total) = 0.25800E+02 rms(broyden)= 0.25800E+02
rms(prec ) = 0.25812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.2295 2.2295 1.2070 1.2070 0.6441 0.6441 0.5086 0.5086 0.6701 0.6701
0.5281 0.5281 0.5379 0.5379 0.4647 0.3192 0.3192 0.1818 0.2791 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -172.40856331
-Hartree energ DENC = -2603.58141615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.80818701
PAW double counting = 7023520.51987362 -7022972.25577035
entropy T*S EENTRO = -0.02878014
eigenvalues EBANDS = -691.23761764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.28732671 eV
energy without entropy = 594.31610685 energy(sigma->0) = 594.29692009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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