vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 12:33:28
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 0.656 0.346 0.310- 12 1.84 28 1.95 30 2.25
2 0.972 0.553 0.857- 11 0.49 25 0.60 27 2.59
3 0.477 0.727 0.300- 5 1.66 20 1.94 14 1.97
4 0.275 0.850 0.156- 16 1.16
5 0.303 0.684 0.253- 14 0.47 20 0.77 3 1.66
6 0.342 0.805 0.874- 31 1.66
7 0.982 0.663 0.350- 20 2.20 14 2.46 8 2.50
8 0.127 0.646 0.554- 7 2.50
9 0.916 0.048 0.213- 35 1.61 26 2.64
10 0.410 0.101 0.553-
11 0.963 0.541 0.817- 2 0.49 25 0.95 27 2.39
12 0.791 0.301 0.424- 19 1.72 28 1.78 1 1.84
13 0.093 0.964 0.758-
14 0.251 0.693 0.238- 5 0.47 20 0.57 3 1.97 7 2.46
15 0.746 0.167 0.680-
16 0.136 0.860 0.195- 4 1.16
17 0.487 0.944 0.790-
18 0.388 0.559 0.807-
19 0.950 0.247 0.479- 32 1.55 12 1.72
20 0.231 0.704 0.285- 14 0.57 5 0.77 3 1.94 7 2.20
21 0.527 0.168 0.307-
22 0.848 0.341 0.044- 30 2.01 27 2.62
23 0.099 0.717 0.973-
24 0.191 0.139 0.821-
25 0.035 0.570 0.864- 2 0.60 11 0.95
26 0.181 0.027 0.063- 9 2.64
27 0.891 0.425 0.859- 11 2.39 2 2.59 22 2.62
28 0.850 0.387 0.398- 12 1.78 1 1.95
29 0.762 0.736 0.053-
30 0.653 0.394 0.121- 22 2.01 1 2.25
31 0.461 0.801 0.746- 6 1.66
32 0.039 0.267 0.602- 19 1.55
33 0.907 0.803 0.869-
34 0.809 0.157 0.889-
35 0.723 0.081 0.221- 9 1.61
-----------------------------------------------------------------------------
| |
| 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)
0.655926200 0.345721070 0.309715900
0.971507840 0.553181230 0.856529920
0.477333780 0.727133440 0.300378700
0.275419270 0.850147360 0.155976550
0.303391240 0.683770160 0.252649920
0.342391760 0.804723920 0.874016850
0.981970700 0.662570070 0.349561400
0.127060980 0.646140500 0.553901200
0.915862400 0.048142720 0.213247050
0.410279440 0.101165390 0.552563100
0.962523150 0.541320740 0.816841510
0.790893760 0.300931510 0.424495830
0.092688080 0.964257400 0.758402040
0.251019590 0.693472870 0.238399900
0.745868300 0.166677510 0.680182930
0.136484870 0.859730010 0.195308400
0.487389590 0.943504100 0.790001120
0.388270860 0.559414980 0.806656820
0.949658780 0.246920990 0.479046990
0.231470920 0.704492080 0.284964310
0.527244880 0.168413180 0.307281130
0.848384910 0.340786910 0.043790510
0.099390360 0.717235870 0.972986810
0.191114270 0.139283610 0.820628590
0.034936480 0.570263860 0.864425800
0.181208490 0.027039330 0.063356870
0.891181860 0.425019880 0.858718120
0.850406770 0.386961090 0.397591550
0.761973370 0.736337670 0.053435460
0.653033480 0.393677560 0.121490970
0.460873550 0.800616340 0.745561640
0.039030180 0.266640150 0.602302430
0.906762930 0.802986720 0.869188080
0.809013170 0.156935800 0.888594950
0.722891130 0.080525190 0.221006130
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)
0.65592620 0.34572107 0.30971590
0.97150784 0.55318123 0.85652992
0.47733378 0.72713344 0.30037870
0.27541927 0.85014736 0.15597655
0.30339124 0.68377016 0.25264992
0.34239176 0.80472392 0.87401685
0.98197070 0.66257007 0.34956140
0.12706098 0.64614050 0.55390120
0.91586240 0.04814272 0.21324705
0.41027944 0.10116539 0.55256310
0.96252315 0.54132074 0.81684151
0.79089376 0.30093151 0.42449583
0.09268808 0.96425740 0.75840204
0.25101959 0.69347287 0.23839990
0.74586830 0.16667751 0.68018293
0.13648487 0.85973001 0.19530840
0.48738959 0.94350410 0.79000112
0.38827086 0.55941498 0.80665682
0.94965878 0.24692099 0.47904699
0.23147092 0.70449208 0.28496431
0.52724488 0.16841318 0.30728113
0.84838491 0.34078691 0.04379051
0.09939036 0.71723587 0.97298681
0.19111427 0.13928361 0.82062859
0.03493648 0.57026386 0.86442580
0.18120849 0.02703933 0.06335687
0.89118186 0.42501988 0.85871812
0.85040677 0.38696109 0.39759155
0.76197337 0.73633767 0.05343546
0.65303348 0.39367756 0.12149097
0.46087355 0.80061634 0.74556164
0.03903018 0.26664015 0.60230243
0.90676293 0.80298672 0.86918808
0.80901317 0.15693580 0.88859495
0.72289113 0.08052519 0.22100613
position of ions in cartesian coordinates (Angst):
5.02642806 6.79794797 3.35647173
7.44476173 10.87725784 9.28243744
3.65785649 14.29769754 3.25528207
2.11056541 16.71653255 1.69035843
2.32491741 13.44504103 2.73803287
2.62378230 15.82336691 9.47194785
7.52493967 13.02818154 3.78828778
0.97368100 12.70512527 6.00277132
7.01834516 0.94663512 2.31101373
3.14401238 1.98922518 5.98826998
7.37591115 10.64404384 8.85232382
6.06069797 5.91724637 4.60037168
0.71027803 18.96028968 8.21900009
1.92358822 13.63582639 2.58360170
5.71566337 3.27739655 7.37131926
1.04589721 16.90495716 2.11660791
3.73491517 18.55221547 8.56144754
2.97535843 10.99983269 8.74194969
7.27733020 4.85523212 5.19155678
1.77378481 13.85249822 3.08823232
4.04033024 3.31152520 3.33008550
6.50125840 6.70092709 0.47456914
0.76163827 14.10308064 10.54451104
1.46452776 2.73874755 8.89336539
0.26772174 11.21315531 9.36800715
1.38861878 0.53167705 0.68661487
6.82921571 8.35720840 9.30615153
6.51675212 7.60885461 4.30880300
5.83907813 14.47868124 0.57909397
5.00426086 7.74092123 1.31662923
3.53172010 15.74259916 8.07984534
0.29909217 5.24297193 6.52730803
6.94861501 15.78920817 9.41961721
6.19954882 3.08584433 9.62993451
5.53958702 1.58337486 2.39510089
--------------------------------------------------------------------------------------------------------
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 186681. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3176. 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 1364
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) : 0.1924594E+04 (-0.3844735E+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 = 289.21686918
-Hartree energ DENC = -2230.78982238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.96628794
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00384439
eigenvalues EBANDS = -176.11936030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1924.59394447 eV
energy without entropy = 1924.59778886 energy(sigma->0) = 1924.59522593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.7799844E+03 (-0.7539636E+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 = 289.21686918
-Hartree energ DENC = -2230.78982238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.96628794
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00302487
eigenvalues EBANDS = -956.11067032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1144.60950371 eV
energy without entropy = 1144.60647884 energy(sigma->0) = 1144.60849542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2553860E+03 (-0.2482045E+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 = 289.21686918
-Hartree energ DENC = -2230.78982238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.96628794
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03010409
eigenvalues EBANDS = -1211.46350035
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 889.22354472 eV
energy without entropy = 889.25364881 energy(sigma->0) = 889.23357941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6628092E+02 (-0.6500493E+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 = 289.21686918
-Hartree energ DENC = -2230.78982238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.96628794
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03917334
eigenvalues EBANDS = -1277.73535004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 822.94262578 eV
energy without entropy = 822.98179912 energy(sigma->0) = 822.95568356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1964844E+02 (-0.1895065E+02)
number of electron 136.0000016 magnetization 0.1806525
augmentation part -9.5532772 magnetization -0.4877673
Broyden mixing:
rms(total) = 0.45129E+03 rms(broyden)= 0.45129E+03
rms(prec ) = 0.45132E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2230.78982238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.96628794
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.05101993
eigenvalues EBANDS = -1297.37194300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.29418623 eV
energy without entropy = 803.34520616 energy(sigma->0) = 803.31119287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1472565E+03 (-0.9596188E+02)
number of electron 136.0000022 magnetization 0.1278067
augmentation part -7.2695167 magnetization 0.3619990
Broyden mixing:
rms(total) = 0.64859E+02 rms(broyden)= 0.64859E+02
rms(prec ) = 0.65073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2652.23475349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.58456785
PAW double counting = 18849432.89673857-18848880.81536750
entropy T*S EENTRO = 0.00309920
eigenvalues EBANDS = -731.01912597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.55067983 eV
energy without entropy = 950.54758063 energy(sigma->0) = 950.54964677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2298047E+02 (-0.4691706E+02)
number of electron 136.0000010 magnetization 0.1822953
augmentation part -7.9881919 magnetization -0.5573982
Broyden mixing:
rms(total) = 0.90060E+02 rms(broyden)= 0.90060E+02
rms(prec ) = 0.90203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
1.2420 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2489.88770161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.07461897
PAW double counting = 16450523.67117974-16449970.67649490
entropy T*S EENTRO = -0.01145580
eigenvalues EBANDS = -917.75535981
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.57020553 eV
energy without entropy = 927.58166133 energy(sigma->0) = 927.57402413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.8134799E+02 (-0.2371424E+02)
number of electron 136.0000010 magnetization 0.1586959
augmentation part -7.8268200 magnetization 0.6185598
Broyden mixing:
rms(total) = 0.32224E+02 rms(broyden)= 0.32223E+02
rms(prec ) = 0.32253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
1.2419 0.5699 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2618.66380847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.94920787
PAW double counting = 20570326.27518108-20569774.57246935
entropy T*S EENTRO = 0.02548998
eigenvalues EBANDS = -709.50165054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1008.91819171 eV
energy without entropy = 1008.89270173 energy(sigma->0) = 1008.90969505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2751411E+01 (-0.7041560E+01)
number of electron 136.0000021 magnetization 0.1571837
augmentation part -7.7382503 magnetization 0.3978194
Broyden mixing:
rms(total) = 0.30593E+02 rms(broyden)= 0.30593E+02
rms(prec ) = 0.30607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
1.1590 0.5535 0.5184 0.5184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2610.19951625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.93374182
PAW double counting = 20533086.82972062-20532535.10433249
entropy T*S EENTRO = 0.00839562
eigenvalues EBANDS = -720.73840201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.16678054 eV
energy without entropy = 1006.15838492 energy(sigma->0) = 1006.16398200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1391752E+02 (-0.4095273E+01)
number of electron 135.9999992 magnetization 0.1377782
augmentation part -8.6796001 magnetization 0.3595781
Broyden mixing:
rms(total) = 0.14992E+02 rms(broyden)= 0.14992E+02
rms(prec ) = 0.15195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
1.2610 0.7450 0.7450 0.5643 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2633.33230179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.41229027
PAW double counting = 19504580.71877327-19504029.11803020
entropy T*S EENTRO = 0.03288528
eigenvalues EBANDS = -712.94443178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 992.24926139 eV
energy without entropy = 992.21637611 energy(sigma->0) = 992.23829963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7612171E+00 (-0.6104418E+01)
number of electron 136.0000027 magnetization 0.1463646
augmentation part -7.4471546 magnetization 0.0174846
Broyden mixing:
rms(total) = 0.12741E+02 rms(broyden)= 0.12741E+02
rms(prec ) = 0.12880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
1.2819 0.7748 0.7748 0.5680 0.3853 0.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2563.88009117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.71680270
PAW double counting = 19673548.42316298-19672996.55433262
entropy T*S EENTRO = -0.02953050
eigenvalues EBANDS = -779.53658434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 993.01047852 eV
energy without entropy = 993.04000901 energy(sigma->0) = 993.02032202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1000881E+02 (-0.6003488E+01)
number of electron 136.0000030 magnetization 0.1004296
augmentation part -7.3652072 magnetization 0.4630996
Broyden mixing:
rms(total) = 0.22308E+02 rms(broyden)= 0.22308E+02
rms(prec ) = 0.22338E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7681
1.5341 1.0635 1.0635 0.6026 0.4195 0.3469 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2600.18729966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.40639859
PAW double counting = 19770493.33344070-19769941.59140224
entropy T*S EENTRO = -0.00277932
eigenvalues EBANDS = -734.43093417
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1003.01928359 eV
energy without entropy = 1003.02206291 energy(sigma->0) = 1003.02021003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3149676E+01 (-0.2803961E+01)
number of electron 136.0000028 magnetization 0.0638217
augmentation part -7.3956703 magnetization 0.0688632
Broyden mixing:
rms(total) = 0.92476E+01 rms(broyden)= 0.92476E+01
rms(prec ) = 0.93781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
1.5770 1.3716 1.3716 0.5777 0.5777 0.4609 0.4609 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2597.71861259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.91176635
PAW double counting = 19740723.52268989-19740172.10684882
entropy T*S EENTRO = -0.01849310
eigenvalues EBANDS = -741.20201847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 999.86960742 eV
energy without entropy = 999.88810053 energy(sigma->0) = 999.87577179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5877514E+01 (-0.3078848E+01)
number of electron 136.0000008 magnetization 0.0218715
augmentation part -8.0837074 magnetization 0.4196523
Broyden mixing:
rms(total) = 0.75132E+01 rms(broyden)= 0.75129E+01
rms(prec ) = 0.76049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
1.6877 1.6877 1.1076 0.7446 0.7446 0.5130 0.3951 0.3951 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2635.53820100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.13558037
PAW double counting = 19475232.70040090-19474681.63673577
entropy T*S EENTRO = -0.01935097
eigenvalues EBANDS = -698.92806811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1005.74712155 eV
energy without entropy = 1005.76647252 energy(sigma->0) = 1005.75357187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7522869E+00 (-0.2547780E+01)
number of electron 136.0000019 magnetization 0.0000229
augmentation part -7.7259647 magnetization 0.2913196
Broyden mixing:
rms(total) = 0.14700E+02 rms(broyden)= 0.14700E+02
rms(prec ) = 0.14722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8257
2.0949 1.3259 1.3259 0.6734 0.6734 0.5188 0.5188 0.3969 0.3969 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2614.43845335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.75854243
PAW double counting = 19288669.00670086-19288117.68539194
entropy T*S EENTRO = 0.02213032
eigenvalues EBANDS = -718.95169190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.49940842 eV
energy without entropy = 1006.47727811 energy(sigma->0) = 1006.49203165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3499397E+01 (-0.1599014E+01)
number of electron 135.9999997 magnetization -0.0141744
augmentation part -8.4737368 magnetization 0.2481581
Broyden mixing:
rms(total) = 0.11812E+02 rms(broyden)= 0.11812E+02
rms(prec ) = 0.11904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
2.1898 1.3412 1.3412 0.6648 0.6648 0.4198 0.4198 0.5237 0.5237 0.3370
0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2640.40167768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.72684556
PAW double counting = 19505114.10178730-19504562.96615129
entropy T*S EENTRO = -0.00412650
eigenvalues EBANDS = -697.30763133
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1003.00001182 eV
energy without entropy = 1003.00413832 energy(sigma->0) = 1003.00138732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1706020E+01 (-0.2701824E+00)
number of electron 136.0000000 magnetization 0.0104699
augmentation part -8.3694209 magnetization 0.2968270
Broyden mixing:
rms(total) = 0.98051E+01 rms(broyden)= 0.98051E+01
rms(prec ) = 0.98787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
2.0944 1.2997 1.2997 0.4638 0.6823 0.6823 0.4170 0.4170 0.5148 0.5148
0.3414 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2638.92506739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.80856015
PAW double counting = 19666792.83024102-19666241.67401063
entropy T*S EENTRO = 0.00834942
eigenvalues EBANDS = -697.02957683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1004.70603230 eV
energy without entropy = 1004.69768288 energy(sigma->0) = 1004.70324916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1080688E+00 (-0.1154668E+00)
number of electron 136.0000000 magnetization -0.0382071
augmentation part -8.3398529 magnetization 0.1942129
Broyden mixing:
rms(total) = 0.15115E+02 rms(broyden)= 0.15115E+02
rms(prec ) = 0.15157E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
1.6999 1.5723 1.5723 0.7448 0.7448 0.6349 0.6349 0.5297 0.5297 0.4004
0.4004 0.3561 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2635.82317443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.76830912
PAW double counting = 19429345.78481409-19428794.66927952
entropy T*S EENTRO = 0.02113170
eigenvalues EBANDS = -700.25187613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1004.59796348 eV
energy without entropy = 1004.57683177 energy(sigma->0) = 1004.59091957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1723943E+01 (-0.1714524E+00)
number of electron 136.0000005 magnetization -0.0491888
augmentation part -8.1617126 magnetization 0.2300366
Broyden mixing:
rms(total) = 0.76387E+01 rms(broyden)= 0.76386E+01
rms(prec ) = 0.76846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7744
1.9821 1.5771 1.5771 0.8461 0.8461 0.6366 0.6366 0.5336 0.5336 0.4161
0.4161 0.3459 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2635.54516087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.12449883
PAW double counting = 19728094.33140154-19727543.06433966
entropy T*S EENTRO = -0.03218914
eigenvalues EBANDS = -698.54796333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.32190659 eV
energy without entropy = 1006.35409573 energy(sigma->0) = 1006.33263631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.7156012E+00 (-0.6276548E-01)
number of electron 136.0000003 magnetization -0.0402417
augmentation part -8.2684002 magnetization 0.2128739
Broyden mixing:
rms(total) = 0.60030E+01 rms(broyden)= 0.60030E+01
rms(prec ) = 0.61009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
2.2071 1.4202 1.4202 0.9390 0.9390 0.6504 0.6504 0.5460 0.5460 0.4092
0.4092 0.3542 0.3514 0.3514 0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2638.92511455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.04531425
PAW double counting = 19807507.21485610-19806955.93841344
entropy T*S EENTRO = -0.02444779
eigenvalues EBANDS = -695.97991750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1005.60630544 eV
energy without entropy = 1005.63075323 energy(sigma->0) = 1005.61445470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6846961E+00 (-0.9802494E-01)
number of electron 136.0000008 magnetization -0.0451487
augmentation part -8.0690877 magnetization 0.1495477
Broyden mixing:
rms(total) = 0.66015E+01 rms(broyden)= 0.66015E+01
rms(prec ) = 0.66635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7558
2.0880 1.4044 1.4044 1.0762 1.0762 0.5689 0.5804 0.5804 0.5451 0.5451
0.4366 0.4366 0.3759 0.3759 0.3610 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2636.65411341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.13899496
PAW double counting = 19742850.62907359-19742299.32345764
entropy T*S EENTRO = -0.04839490
eigenvalues EBANDS = -697.47776802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.29100154 eV
energy without entropy = 1006.33939644 energy(sigma->0) = 1006.30713317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2485066E+00 (-0.9693916E-01)
number of electron 136.0000012 magnetization -0.0586861
augmentation part -7.9224016 magnetization 0.1782353
Broyden mixing:
rms(total) = 0.82970E+01 rms(broyden)= 0.82970E+01
rms(prec ) = 0.83570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.0631 1.3886 1.3886 0.9992 0.9992 0.5608 0.5608 0.5479 0.5479 0.5519
0.5519 0.4275 0.4275 0.3760 0.3760 0.3630 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2634.80042843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.21201490
PAW double counting = 19732892.79317080-19732341.51830870
entropy T*S EENTRO = -0.02473687
eigenvalues EBANDS = -699.49984384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.04249493 eV
energy without entropy = 1006.06723180 energy(sigma->0) = 1006.05074056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.4211158E-01 (-0.1271633E-01)
number of electron 136.0000012 magnetization 0.0614823
augmentation part -7.9193215 magnetization 0.3445909
Broyden mixing:
rms(total) = 0.88127E+01 rms(broyden)= 0.88127E+01
rms(prec ) = 0.88650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
2.8625 1.6664 1.6664 1.2674 1.2674 1.0264 1.0264 0.5429 0.5429 0.5279
0.5279 0.4588 0.4588 0.3904 0.3904 0.3582 0.2767 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2634.96939046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.17408260
PAW double counting = 19792676.58169722-19792125.33995174
entropy T*S EENTRO = -0.02597521
eigenvalues EBANDS = -699.29234758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.08460651 eV
energy without entropy = 1006.11058172 energy(sigma->0) = 1006.09326491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.8712610E+00 (-0.6756755E+00)
number of electron 136.0000011 magnetization 0.0437411
augmentation part -7.9790120 magnetization -0.1711890
Broyden mixing:
rms(total) = 0.14281E+02 rms(broyden)= 0.14281E+02
rms(prec ) = 0.14290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
2.7768 1.3807 1.3807 1.3295 1.3295 1.1879 1.1879 0.6699 0.6699 0.4627
0.4627 0.5077 0.5077 0.3971 0.3971 0.3366 0.3366 0.2975 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2633.47928962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.40717687
PAW double counting = 19614061.00243390-19613509.37413176
entropy T*S EENTRO = 0.02842149
eigenvalues EBANDS = -700.11904650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.95586751 eV
energy without entropy = 1006.92744602 energy(sigma->0) = 1006.94639368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4241891E+00 (-0.1821821E+00)
number of electron 136.0000007 magnetization 0.0087487
augmentation part -8.0603853 magnetization -0.0119043
Broyden mixing:
rms(total) = 0.18259E+02 rms(broyden)= 0.18259E+02
rms(prec ) = 0.18274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
2.9043 1.2778 1.2778 1.3366 1.3366 1.2356 1.2356 0.6664 0.6664 0.4610
0.4610 0.5096 0.5096 0.3952 0.3952 0.3138 0.3106 0.3106 0.2437 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2631.37270734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.45660795
PAW double counting = 19660779.87210980-19660228.18235133
entropy T*S EENTRO = 0.01674318
eigenvalues EBANDS = -702.65016485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.53167838 eV
energy without entropy = 1006.51493520 energy(sigma->0) = 1006.52609732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.4782027E+00 (-0.5493601E-01)
number of electron 136.0000010 magnetization -0.0192589
augmentation part -7.9651903 magnetization -0.0071172
Broyden mixing:
rms(total) = 0.16300E+02 rms(broyden)= 0.16300E+02
rms(prec ) = 0.16308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7693
2.9244 1.2435 1.2435 1.2683 1.2683 1.3101 1.3101 0.6642 0.6642 0.4585
0.4585 0.5100 0.5100 0.3931 0.3931 0.3261 0.3087 0.3087 0.2434 0.1738
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2631.66465416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.51706072
PAW double counting = 19833912.63016358-19833360.91537753
entropy T*S EENTRO = 0.03213296
eigenvalues EBANDS = -701.85997994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1007.00988105 eV
energy without entropy = 1006.97774809 energy(sigma->0) = 1006.99917006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2913137E-01 (-0.9823301E-02)
number of electron 136.0000010 magnetization -0.0333800
augmentation part -7.9643313 magnetization 0.0568611
Broyden mixing:
rms(total) = 0.14668E+02 rms(broyden)= 0.14668E+02
rms(prec ) = 0.14676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
2.9165 1.2445 1.2445 1.3157 1.3157 1.2600 1.2600 0.6617 0.6617 0.4587
0.4587 0.5099 0.5099 0.3937 0.3937 0.3146 0.3130 0.3130 0.2436 0.2228
0.2228 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2632.04714515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.46210220
PAW double counting = 19930295.73755438-19929744.05475146
entropy T*S EENTRO = 0.02867281
eigenvalues EBANDS = -701.46787283
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1007.03901242 eV
energy without entropy = 1007.01033961 energy(sigma->0) = 1007.02945482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8779532E-01 (-0.3913783E-02)
number of electron 136.0000011 magnetization -0.0353608
augmentation part -7.9525842 magnetization 0.0977880
Broyden mixing:
rms(total) = 0.13020E+02 rms(broyden)= 0.13020E+02
rms(prec ) = 0.13028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
2.8984 1.1590 1.1590 1.3930 1.3930 1.2869 1.2869 0.7642 0.5924 0.5924
0.6629 0.6629 0.4510 0.4510 0.5014 0.5014 0.3979 0.3979 0.3449 0.3449
0.2427 0.2839 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2632.01879283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.45586998
PAW double counting = 19981994.58748506-19981442.92136006
entropy T*S EENTRO = 0.02859317
eigenvalues EBANDS = -701.39790450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1007.12680774 eV
energy without entropy = 1007.09821457 energy(sigma->0) = 1007.11727668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1673985E-01 (-0.1889188E-02)
number of electron 136.0000011 magnetization -0.0363286
augmentation part -7.9508262 magnetization 0.0972373
Broyden mixing:
rms(total) = 0.12949E+02 rms(broyden)= 0.12949E+02
rms(prec ) = 0.12957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7521
2.8992 1.1591 1.1591 1.3925 1.3925 1.2874 1.2874 0.7584 0.5915 0.5915
0.6629 0.6629 0.4509 0.4509 0.5014 0.5014 0.3979 0.3979 0.3449 0.3449
0.2427 0.2840 0.2840 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 289.21686918
-Hartree energ DENC = -2632.01079627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.47126312
PAW double counting = 19997430.03081388-19996878.36232985
entropy T*S EENTRO = 0.02973551
eigenvalues EBANDS = -701.41074914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1007.11006789 eV
energy without entropy = 1007.08033238 energy(sigma->0) = 1007.10015605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
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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 = 11 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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