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 21:05:08
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 0.086 0.940 0.422- 10 0.57 33 1.82
2 0.068 0.488 0.747-
3 0.859 0.671 0.794- 35 1.51 15 1.96 30 2.40
4 0.418 0.964 0.898- 12 1.53 20 2.07 23 2.11 31 2.14
5 0.447 0.768 0.686-
6 0.876 0.749 0.562- 17 2.03 13 2.57 15 2.59
7 0.004 0.565 0.239- 11 1.44 22 1.99
8 0.555 0.100 0.143-
9 0.015 0.323 0.055-
10 0.137 0.944 0.460- 1 0.57 33 1.26
11 0.164 0.604 0.237- 22 0.80 7 1.44 13 2.60
12 0.607 0.938 0.897- 4 1.53 25 2.06 23 2.41
13 0.083 0.676 0.429- 22 1.94 24 2.41 6 2.57 11 2.60
14 0.903 0.955 0.100- 28 2.10
15 0.064 0.664 0.687- 3 1.96 24 2.38 6 2.59
16 0.652 0.503 0.392-
17 0.946 0.804 0.712- 6 2.03 25 2.38
18 0.332 0.146 0.529-
19 0.248 0.749 0.067-
20 0.171 0.927 0.941- 28 2.06 4 2.07
21 0.430 0.444 0.022- 32 1.33 27 2.60
22 0.193 0.627 0.294- 11 0.80 13 1.94 7 1.99
23 0.526 0.036 0.775- 31 0.85 4 2.11 12 2.41
24 0.893 0.602 0.543- 15 2.38 13 2.41
25 0.710 0.878 0.760- 12 2.06 17 2.38
26 0.017 0.150 0.238-
27 0.432 0.342 0.869- 21 2.60
28 0.143 0.906 0.126- 20 2.06 14 2.10
29 0.759 0.231 0.656-
30 0.826 0.722 0.994- 35 1.31 3 2.40
31 0.473 0.062 0.824- 23 0.85 4 2.14
32 0.435 0.500 0.093- 21 1.33
33 0.222 0.952 0.558- 10 1.26 1 1.82
34 0.522 0.899 0.065-
35 0.882 0.669 0.933- 30 1.31 3 1.51
-----------------------------------------------------------------------------
| |
| 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)
0.086246170 0.939552970 0.422359960
0.067615560 0.488065590 0.747090200
0.858594520 0.671260540 0.794335700
0.417746570 0.964038860 0.898334700
0.447138030 0.768273540 0.686044080
0.876342480 0.748617670 0.561727730
0.003793950 0.564699500 0.239207660
0.554506610 0.100044250 0.143474800
0.014637030 0.323058790 0.055029730
0.136938820 0.943896420 0.459961900
0.163786250 0.603572970 0.236987340
0.606630250 0.938316270 0.897143140
0.082876450 0.676197720 0.428737340
0.902715750 0.955425680 0.099556750
0.064488700 0.663777450 0.687391870
0.652192550 0.503456490 0.391848660
0.946309680 0.803582430 0.711932360
0.331717340 0.145972500 0.528511580
0.248440360 0.748847150 0.067453710
0.171483600 0.927353600 0.940949280
0.429688630 0.443964650 0.022323160
0.193175800 0.626616430 0.294499610
0.526410950 0.035524720 0.774933790
0.892632360 0.601869880 0.542857960
0.710001360 0.877795880 0.760297120
0.017313730 0.150412440 0.238447140
0.432004580 0.342087970 0.869250820
0.143364530 0.905957610 0.126027650
0.758524790 0.231323550 0.655908110
0.825566080 0.722360980 0.994077210
0.473277760 0.062411220 0.824093610
0.434812820 0.499612970 0.092562140
0.222247920 0.952169490 0.558187180
0.521528650 0.899262260 0.065197230
0.881868020 0.668906150 0.933080030
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)
0.08624617 0.93955297 0.42235996
0.06761556 0.48806559 0.74709020
0.85859452 0.67126054 0.79433570
0.41774657 0.96403886 0.89833470
0.44713803 0.76827354 0.68604408
0.87634248 0.74861767 0.56172773
0.00379395 0.56469950 0.23920766
0.55450661 0.10004425 0.14347480
0.01463703 0.32305879 0.05502973
0.13693882 0.94389642 0.45996190
0.16378625 0.60357297 0.23698734
0.60663025 0.93831627 0.89714314
0.08287645 0.67619772 0.42873734
0.90271575 0.95542568 0.09955675
0.06448870 0.66377745 0.68739187
0.65219255 0.50345649 0.39184866
0.94630968 0.80358243 0.71193236
0.33171734 0.14597250 0.52851158
0.24844036 0.74884715 0.06745371
0.17148360 0.92735360 0.94094928
0.42968863 0.44396465 0.02232316
0.19317580 0.62661643 0.29449961
0.52641095 0.03552472 0.77493379
0.89263236 0.60186988 0.54285796
0.71000136 0.87779588 0.76029712
0.01731373 0.15041244 0.23844714
0.43200458 0.34208797 0.86925082
0.14336453 0.90595761 0.12602765
0.75852479 0.23132355 0.65590811
0.82556608 0.72236098 0.99407721
0.47327776 0.06241122 0.82409361
0.43481282 0.49961297 0.09256214
0.22224792 0.95216949 0.55818718
0.52152865 0.89926226 0.06519723
0.88186802 0.66890615 0.93308003
position of ions in cartesian coordinates (Angst):
0.66091303 18.47452400 4.57722470
0.51814480 9.59688250 8.09641074
6.57949567 13.19906312 8.60842251
3.20123374 18.95599251 9.73548671
3.42646344 15.10663944 7.43483807
6.71550006 14.72014411 6.08758946
0.02907342 11.10374274 2.59235561
4.24923960 1.96718009 1.55487371
0.11216502 6.35233729 0.59637149
1.04937587 18.55992970 4.98472670
1.25511041 11.86811567 2.56829342
4.64866827 18.45020665 9.72257347
0.63509052 13.29614339 4.64633803
6.91760106 18.78663069 1.07892238
0.49418336 13.05192238 7.44944442
4.99781673 9.89951531 4.24656581
7.25166571 15.80092168 7.71539609
2.54198315 2.87027186 5.72761741
1.90382332 14.72465640 0.73101339
1.31409598 18.23464657 10.19731199
3.29274694 8.72972131 0.24192189
1.48032547 12.32122152 3.19156884
4.03393975 0.69852612 8.39815897
6.84033104 11.83462764 5.88309286
5.44081142 17.26018817 8.23953757
0.13267684 2.95757485 2.58411365
3.31049430 6.72650996 9.42029714
1.09861673 17.81393508 1.36579441
5.81265132 4.54853810 7.10824672
6.32639543 14.20385619 10.77307318
3.62677480 1.22719806 8.93091672
3.33201412 9.82393979 1.00311998
1.70310804 18.72260390 6.04921960
3.99652620 17.68228374 0.70655933
6.75784282 13.15276852 10.11203089
--------------------------------------------------------------------------------------------------------
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 186663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3158. 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 1350
Maximum index for augmentation-charges 1052 (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) : 0.1054961E+04 (-0.3868467E+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 = 44.19798462
-Hartree energ DENC = -2823.95395196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.16468322
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01923493
eigenvalues EBANDS = -215.39389690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1054.96107778 eV
energy without entropy = 1054.94184284 energy(sigma->0) = 1054.95466613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6492622E+03 (-0.6248507E+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 = 44.19798462
-Hartree energ DENC = -2823.95395196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.16468322
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00683207
eigenvalues EBANDS = -864.63005117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.69885650 eV
energy without entropy = 405.70568857 energy(sigma->0) = 405.70113386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1283771E+03 (-0.1205815E+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 = 44.19798462
-Hartree energ DENC = -2823.95395196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.16468322
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01711434
eigenvalues EBANDS = -993.03110360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 277.32175048 eV
energy without entropy = 277.30463614 energy(sigma->0) = 277.31604570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1562455E+02 (-0.1530699E+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 = 44.19798462
-Hartree energ DENC = -2823.95395196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.16468322
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02720609
eigenvalues EBANDS = -1008.66574103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.69720481 eV
energy without entropy = 261.66999872 energy(sigma->0) = 261.68813611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.8149425E+00 (-0.8099630E+00)
number of electron 136.0000011 magnetization 0.0936347
augmentation part -8.5503308 magnetization 0.0767781
Broyden mixing:
rms(total) = 0.86623E+02 rms(broyden)= 0.86623E+02
rms(prec ) = 0.86711E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -2823.95395196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.16468322
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02726417
eigenvalues EBANDS = -1009.48074162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.88226229 eV
energy without entropy = 260.85499812 energy(sigma->0) = 260.87317424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.1877893E+01 (-0.1209295E+03)
number of electron 136.0000014 magnetization 0.0585895
augmentation part -7.4436142 magnetization 0.2707781
Broyden mixing:
rms(total) = 0.24547E+02 rms(broyden)= 0.24547E+02
rms(prec ) = 0.25131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3182.63368325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.41229234
PAW double counting = 548664.10266661 -548109.20182276
entropy T*S EENTRO = -0.01427051
eigenvalues EBANDS = -653.36621496
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 262.76015510 eV
energy without entropy = 262.77442561 energy(sigma->0) = 262.76491194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.1910401E+02 (-0.8567498E+02)
number of electron 136.0000006 magnetization 0.0533920
augmentation part -7.8275537 magnetization -0.0036510
Broyden mixing:
rms(total) = 0.16907E+02 rms(broyden)= 0.16907E+02
rms(prec ) = 0.17479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
1.3200 0.5752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -2930.85868206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.99230254
PAW double counting = 393722.03595136 -393167.41837877
entropy T*S EENTRO = -0.01138465
eigenvalues EBANDS = -885.17681261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.86416304 eV
energy without entropy = 281.87554769 energy(sigma->0) = 281.86795792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.5302485E+02 (-0.4056145E+02)
number of electron 136.0000011 magnetization 0.0478630
augmentation part -7.7514754 magnetization 0.1844645
Broyden mixing:
rms(total) = 0.20783E+02 rms(broyden)= 0.20783E+02
rms(prec ) = 0.20874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
1.3218 0.5687 0.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3039.66700194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.30602947
PAW double counting = 527526.22583123 -526972.76335414
entropy T*S EENTRO = -0.02480062
eigenvalues EBANDS = -722.86140750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.88900988 eV
energy without entropy = 334.91381050 energy(sigma->0) = 334.89727675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4626757E+01 (-0.1072200E+02)
number of electron 136.0000012 magnetization 0.0639006
augmentation part -8.0363999 magnetization -0.0210289
Broyden mixing:
rms(total) = 0.25062E+02 rms(broyden)= 0.25062E+02
rms(prec ) = 0.25101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
1.7126 0.5424 0.3158 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3022.46849538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.08822072
PAW double counting = 554611.63320879 -554058.36533274
entropy T*S EENTRO = 0.00698283
eigenvalues EBANDS = -744.74166234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.26225274 eV
energy without entropy = 330.25526991 energy(sigma->0) = 330.25992513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1430904E+01 (-0.2698520E+01)
number of electron 136.0000012 magnetization 0.0555071
augmentation part -7.9802152 magnetization 0.0921255
Broyden mixing:
rms(total) = 0.16060E+02 rms(broyden)= 0.16060E+02
rms(prec ) = 0.16141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
1.7475 0.5800 0.4900 0.4900 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3047.45278792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.48617597
PAW double counting = 739445.55049129 -738893.58344531
entropy T*S EENTRO = 0.00306084
eigenvalues EBANDS = -718.62375833
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.69315692 eV
energy without entropy = 331.69009608 energy(sigma->0) = 331.69213664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6538448E+01 (-0.3732405E+01)
number of electron 136.0000008 magnetization 0.0558635
augmentation part -8.0804802 magnetization -0.0640991
Broyden mixing:
rms(total) = 0.16483E+02 rms(broyden)= 0.16483E+02
rms(prec ) = 0.16588E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
1.7475 0.5766 0.4898 0.4898 0.3428 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3015.77531522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.54708810
PAW double counting = 719968.76236965 -719416.51130729
entropy T*S EENTRO = -0.08277459
eigenvalues EBANDS = -756.97694815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.15470861 eV
energy without entropy = 325.23748320 energy(sigma->0) = 325.18230014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2031827E+01 (-0.7701464E+00)
number of electron 136.0000007 magnetization -0.0064020
augmentation part -8.1230140 magnetization -0.0244544
Broyden mixing:
rms(total) = 0.16055E+02 rms(broyden)= 0.16055E+02
rms(prec ) = 0.16198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
1.6825 0.9901 0.9901 0.4903 0.4903 0.3230 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3012.78395645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.50304024
PAW double counting = 728536.87521485 -727984.69827270
entropy T*S EENTRO = -0.03098120
eigenvalues EBANDS = -762.02185534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.12288122 eV
energy without entropy = 323.15386242 energy(sigma->0) = 323.13320829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2220848E+01 (-0.1575354E+01)
number of electron 136.0000007 magnetization -0.0794217
augmentation part -8.0897585 magnetization 0.0381245
Broyden mixing:
rms(total) = 0.16403E+02 rms(broyden)= 0.16403E+02
rms(prec ) = 0.16532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
1.5984 1.4622 1.4622 0.5394 0.5394 0.4482 0.2713 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3010.73552568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.09733253
PAW double counting = 742521.44483139 -741969.72764544
entropy T*S EENTRO = -0.01480426
eigenvalues EBANDS = -761.81156619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.34372960 eV
energy without entropy = 325.35853386 energy(sigma->0) = 325.34866435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3259500E+01 (-0.6728168E+01)
number of electron 136.0000007 magnetization -0.0409114
augmentation part -7.9252773 magnetization -1.1309902
Broyden mixing:
rms(total) = 0.15576E+02 rms(broyden)= 0.15576E+02
rms(prec ) = 0.15743E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7768
1.6303 1.6303 1.3991 0.5096 0.5096 0.3806 0.3806 0.3197 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3036.79053994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.71288824
PAW double counting = 889636.70343944 -889086.03237494
entropy T*S EENTRO = -0.04059908
eigenvalues EBANDS = -740.32858011
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.08422944 eV
energy without entropy = 322.12482852 energy(sigma->0) = 322.09776247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4250070E+01 (-0.3369057E+01)
number of electron 136.0000006 magnetization 0.0220483
augmentation part -7.8916537 magnetization -0.8258030
Broyden mixing:
rms(total) = 0.10716E+02 rms(broyden)= 0.10716E+02
rms(prec ) = 0.11059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
2.2385 2.2385 0.8814 0.6250 0.6250 0.4724 0.4724 0.3331 0.2542 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3048.78184493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.02452954
PAW double counting = 1059325.87887417 -1058776.13537558
entropy T*S EENTRO = -0.01439376
eigenvalues EBANDS = -733.37434315
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.83415952 eV
energy without entropy = 317.84855329 energy(sigma->0) = 317.83895745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3860769E+01 (-0.2588857E+01)
number of electron 136.0000005 magnetization 0.0353145
augmentation part -7.7427325 magnetization -0.4463422
Broyden mixing:
rms(total) = 0.11410E+02 rms(broyden)= 0.11410E+02
rms(prec ) = 0.11670E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7796
2.1554 2.1554 0.8799 0.6292 0.6292 0.4384 0.4384 0.3979 0.2910 0.2910
0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3088.06640657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.56206286
PAW double counting = 1326217.30085122 -1325668.94340649
entropy T*S EENTRO = 0.00718157
eigenvalues EBANDS = -699.04853911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 313.97339008 eV
energy without entropy = 313.96620851 energy(sigma->0) = 313.97099622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3029996E+01 (-0.9282254E+00)
number of electron 136.0000005 magnetization 0.0636281
augmentation part -7.7940543 magnetization -0.3409251
Broyden mixing:
rms(total) = 0.11883E+02 rms(broyden)= 0.11883E+02
rms(prec ) = 0.12127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
2.0862 2.0862 0.6940 0.6940 0.8606 0.4990 0.4990 0.4251 0.4251 0.2802
0.2802 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3088.52461806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.17659206
PAW double counting = 1346323.84739036 -1345775.49739382
entropy T*S EENTRO = -0.02638090
eigenvalues EBANDS = -694.90479142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.00338642 eV
energy without entropy = 317.02976732 energy(sigma->0) = 317.01218005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5889066E+01 (-0.6211708E+00)
number of electron 136.0000008 magnetization 0.0477114
augmentation part -7.8435976 magnetization 0.7612781
Broyden mixing:
rms(total) = 0.10025E+02 rms(broyden)= 0.10025E+02
rms(prec ) = 0.10253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
2.0963 2.0963 0.7356 0.7356 0.8477 0.5001 0.5001 0.4235 0.4235 0.2908
0.2908 0.2179 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3081.91961470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.35918257
PAW double counting = 1298294.43424987 -1297745.69046453
entropy T*S EENTRO = 0.02596657
eigenvalues EBANDS = -694.88427446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.89245250 eV
energy without entropy = 322.86648593 energy(sigma->0) = 322.88379698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2804177E+01 (-0.1857134E+00)
number of electron 136.0000008 magnetization 0.0480107
augmentation part -7.8596229 magnetization 0.6842805
Broyden mixing:
rms(total) = 0.89598E+01 rms(broyden)= 0.89598E+01
rms(prec ) = 0.91761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
2.0968 2.0968 0.7412 0.7412 0.8445 0.5049 0.5049 0.4240 0.4240 0.3097
0.2736 0.2353 0.2353 0.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3082.27052565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.58307502
PAW double counting = 1292405.97745945 -1291857.13845493
entropy T*S EENTRO = 0.01991216
eigenvalues EBANDS = -691.59445880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.69662951 eV
energy without entropy = 325.67671735 energy(sigma->0) = 325.68999213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1593924E+00 (-0.1630773E-01)
number of electron 136.0000008 magnetization 0.0478125
augmentation part -7.8615779 magnetization 0.6932261
Broyden mixing:
rms(total) = 0.88390E+01 rms(broyden)= 0.88390E+01
rms(prec ) = 0.90603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
2.1347 2.1347 0.7528 0.7528 0.8424 0.4834 0.4834 0.4146 0.4146 0.3152
0.2659 0.2137 0.2137 0.1995 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3082.09130053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.57895868
PAW double counting = 1291610.03448084 -1291061.19746451
entropy T*S EENTRO = 0.01865588
eigenvalues EBANDS = -691.93394815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.53723716 eV
energy without entropy = 325.51858127 energy(sigma->0) = 325.53101853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.1099300E+00 (-0.1355922E-02)
number of electron 136.0000008 magnetization 0.0488543
augmentation part -7.8621424 magnetization 0.7012186
Broyden mixing:
rms(total) = 0.88194E+01 rms(broyden)= 0.88194E+01
rms(prec ) = 0.90400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6447
2.1270 2.1270 0.7655 0.7655 0.8405 0.3486 0.4970 0.4970 0.4132 0.4132
0.3006 0.3006 0.2998 0.2689 0.2399 0.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3082.09432572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.58783684
PAW double counting = 1292006.75846497 -1291457.91657594
entropy T*S EENTRO = 0.01806600
eigenvalues EBANDS = -691.81639765
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.64716713 eV
energy without entropy = 325.62910113 energy(sigma->0) = 325.64114513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3660677E-01 (-0.2060775E-03)
number of electron 136.0000008 magnetization -0.0059180
augmentation part -7.8627005 magnetization 0.6360268
Broyden mixing:
rms(total) = 0.88189E+01 rms(broyden)= 0.88189E+01
rms(prec ) = 0.90398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
2.1271 2.1271 0.8420 0.7250 0.7250 0.5438 0.5438 0.5161 0.5161 0.4140
0.4140 0.3273 0.3273 0.2831 0.2831 0.2531 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3081.96652865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.58627101
PAW double counting = 1291128.59269431 -1290579.74940629
entropy T*S EENTRO = 0.01763559
eigenvalues EBANDS = -691.98333591
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.61056036 eV
energy without entropy = 325.59292477 energy(sigma->0) = 325.60468183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3268312E+01 (-0.2954504E+00)
number of electron 136.0000007 magnetization -0.0637354
augmentation part -7.8525250 magnetization 0.5511899
Broyden mixing:
rms(total) = 0.87023E+01 rms(broyden)= 0.87023E+01
rms(prec ) = 0.88811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
2.1417 2.1417 1.1720 1.1720 0.7393 0.7393 0.8202 0.5398 0.5398 0.4606
0.4606 0.3961 0.3961 0.3689 0.2684 0.2684 0.2571 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3086.62565759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.59403158
PAW double counting = 1331622.34005896 -1331073.50417018
entropy T*S EENTRO = 0.02628968
eigenvalues EBANDS = -684.04938935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 328.87887225 eV
energy without entropy = 328.85258257 energy(sigma->0) = 328.87010902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3494714E+01 (-0.9208754E+00)
number of electron 136.0000007 magnetization -0.0815062
augmentation part -7.8529903 magnetization 0.3096271
Broyden mixing:
rms(total) = 0.91551E+01 rms(broyden)= 0.91551E+01
rms(prec ) = 0.92841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
2.1649 2.1649 1.5030 1.5030 0.7929 0.7929 0.8564 0.5701 0.5701 0.5243
0.5243 0.4120 0.4120 0.3787 0.3787 0.2718 0.2718 0.2583 0.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3091.16966379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.04313461
PAW double counting = 1382979.93032227 -1382431.03684838
entropy T*S EENTRO = -0.00708036
eigenvalues EBANDS = -676.58578070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.37358674 eV
energy without entropy = 332.38066710 energy(sigma->0) = 332.37594686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4161900E+01 (-0.2862667E+01)
number of electron 136.0000012 magnetization -0.1001614
augmentation part -7.8682032 magnetization 0.6834198
Broyden mixing:
rms(total) = 0.10287E+02 rms(broyden)= 0.10287E+02
rms(prec ) = 0.10354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.1118 2.1118 1.5059 1.5059 0.9005 0.7799 0.7799 0.5660 0.5660 0.5178
0.5178 0.4008 0.4008 0.3583 0.3583 0.3123 0.2682 0.2682 0.2566 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3095.42090007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.25453480
PAW double counting = 1405457.44833584 -1404908.20811700
entropy T*S EENTRO = 0.00997892
eigenvalues EBANDS = -670.32504829
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.53548691 eV
energy without entropy = 336.52550799 energy(sigma->0) = 336.53216060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4553586E+00 (-0.3683719E+00)
number of electron 136.0000012 magnetization -0.0664288
augmentation part -7.8865218 magnetization 0.3725215
Broyden mixing:
rms(total) = 0.11132E+02 rms(broyden)= 0.11132E+02
rms(prec ) = 0.11186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.1061 2.1061 1.4579 1.4579 0.7618 0.7618 0.8704 0.5579 0.5579 0.4828
0.4828 0.3678 0.3678 0.4133 0.4133 0.3708 0.3708 0.2721 0.2721 0.2586
0.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3097.39541717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.22766610
PAW double counting = 1404502.77498053 -1403953.46351826
entropy T*S EENTRO = 0.00795751
eigenvalues EBANDS = -667.99126332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.99084551 eV
energy without entropy = 336.98288800 energy(sigma->0) = 336.98819301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6221513E+00 (-0.2342501E+00)
number of electron 136.0000011 magnetization -0.0649506
augmentation part -7.8754108 magnetization 0.6250706
Broyden mixing:
rms(total) = 0.10675E+02 rms(broyden)= 0.10675E+02
rms(prec ) = 0.10712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6769
2.1060 2.1060 1.4512 1.4512 0.8661 0.7544 0.7544 0.5543 0.5543 0.4861
0.4861 0.3664 0.3664 0.4165 0.4165 0.3639 0.3639 0.2729 0.2729 0.2591
0.0969 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3094.94203031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.54425698
PAW double counting = 1388072.23537312 -1387522.93795986
entropy T*S EENTRO = 0.02126526
eigenvalues EBANDS = -669.74946928
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.36869425 eV
energy without entropy = 336.34742900 energy(sigma->0) = 336.36160583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3568250E+00 (-0.5432894E-01)
number of electron 136.0000011 magnetization -0.0878391
augmentation part -7.8773865 magnetization 0.7938919
Broyden mixing:
rms(total) = 0.10365E+02 rms(broyden)= 0.10365E+02
rms(prec ) = 0.10399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
2.1013 2.1013 1.4500 1.4500 0.8724 0.7562 0.7562 0.5518 0.5518 0.4564
0.4564 0.4151 0.4151 0.4110 0.4110 0.3725 0.3725 0.2717 0.2717 0.2583
0.2720 0.2720 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3093.86531959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.86748099
PAW double counting = 1381987.96959874 -1381438.65977734
entropy T*S EENTRO = 0.02722736
eigenvalues EBANDS = -670.87815120
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.01186928 eV
energy without entropy = 335.98464193 energy(sigma->0) = 336.00279350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5303026E+00 (-0.5971776E-01)
number of electron 136.0000010 magnetization -0.1607807
augmentation part -7.8754331 magnetization 0.7458001
Broyden mixing:
rms(total) = 0.10270E+02 rms(broyden)= 0.10270E+02
rms(prec ) = 0.10302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
2.0660 2.0660 1.4791 1.4791 0.9048 0.7569 0.7569 0.5508 0.5508 0.5538
0.5538 0.4995 0.4995 0.4872 0.4872 0.4212 0.4212 0.3712 0.3712 0.3497
0.2708 0.2708 0.2579 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 44.19798462
-Hartree energ DENC = -3093.21498960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.16213293
PAW double counting = 1380815.91387019 -1380266.62378735
entropy T*S EENTRO = 0.02605482
eigenvalues EBANDS = -671.74322075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.48156669 eV
energy without entropy = 335.45551187 energy(sigma->0) = 335.47288175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
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| 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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