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 2024.09.01 08:26:46
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 0.857 0.478 0.025- 19 1.74 14 2.27 3 2.44
2 0.866 0.200 0.505- 13 1.51 9 1.78 12 2.54
3 0.146 0.480 0.119- 17 1.58 1 2.44
4 0.169 0.126 0.268-
5 0.900 0.244 0.915-
6 0.836 0.391 0.298- 10 1.59
7 0.218 0.315 0.318- 26 2.02 23 2.16 18 2.56
8 0.293 0.410 0.488- 24 1.18 15 1.67 25 1.68 18 1.77 31 2.62
9 0.893 0.289 0.495- 13 0.44 2 1.78 12 2.65
10 0.870 0.346 0.179- 6 1.59
11 0.675 0.708 0.299- 27 2.48
12 0.106 0.232 0.656- 35 1.68 2 2.54 15 2.61 9 2.65
13 0.847 0.276 0.499- 9 0.44 2 1.51
14 0.899 0.448 0.824- 1 2.27
15 0.240 0.348 0.585- 18 1.24 8 1.67 24 2.20 30 2.41 31 2.55 12 2.61 25 2.62
16 0.284 0.439 0.822- 32 1.62 30 2.40
17 0.344 0.471 0.153- 3 1.58 29 2.16 19 2.50
18 0.370 0.328 0.527- 15 1.24 8 1.77 31 1.80 24 1.89 23 2.48 7 2.56
19 0.650 0.495 0.083- 1 1.74 17 2.50
20 0.657 0.127 0.253-
21 0.395 0.242 0.880- 30 2.08 28 2.59
22 0.334 0.891 0.960-
23 0.500 0.317 0.318- 26 1.77 7 2.16 18 2.48
24 0.437 0.420 0.519- 8 1.18 25 1.21 31 1.78 18 1.89 15 2.20
25 0.387 0.468 0.580- 24 1.21 8 1.68 32 2.54 31 2.58 15 2.62
26 0.387 0.333 0.179- 23 1.77 7 2.02
27 0.985 0.732 0.247- 11 2.48
28 0.567 0.228 0.676- 21 2.59 30 2.59
29 0.362 0.518 0.333- 17 2.16
30 0.403 0.330 0.773- 21 2.08 16 2.40 31 2.41 15 2.41 32 2.44 28 2.59
31 0.571 0.359 0.593- 24 1.78 18 1.80 30 2.41 15 2.55 25 2.58 8 2.62
32 0.491 0.448 0.799- 16 1.62 30 2.44 25 2.54
33 0.039 0.576 0.554-
34 0.874 0.219 0.123-
35 0.240 0.170 0.704- 12 1.68
-----------------------------------------------------------------------------
| |
| 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)
0.856543270 0.477755030 0.024565460
0.866469260 0.199560590 0.504870940
0.145560000 0.479818770 0.119319050
0.168557540 0.126170850 0.268084240
0.900311820 0.243655420 0.915467580
0.836345010 0.391018600 0.298168710
0.217953330 0.314595160 0.318005030
0.292671090 0.410040920 0.487872580
0.892551340 0.289455250 0.494922480
0.870381320 0.346473820 0.178556050
0.675335660 0.707787760 0.298865340
0.106305820 0.231723170 0.655540960
0.846848080 0.275950560 0.498879910
0.898649680 0.448307950 0.824460740
0.240300840 0.347570820 0.585006760
0.284209140 0.439228150 0.822318940
0.344377950 0.470993410 0.153367680
0.369983630 0.328042700 0.526607550
0.649616170 0.494690510 0.082829200
0.657429140 0.127166020 0.253221600
0.395190430 0.242302100 0.880326790
0.334284920 0.890978320 0.959933130
0.499994470 0.316877100 0.317812000
0.437118260 0.420395350 0.519181530
0.386676120 0.468026490 0.579774500
0.386594630 0.333460540 0.178983550
0.984720770 0.731680760 0.247262920
0.566837320 0.227694410 0.676274060
0.361739070 0.518359550 0.332594710
0.402630670 0.329754000 0.772765380
0.571473660 0.358540280 0.592539290
0.491232190 0.448188000 0.798808960
0.038932750 0.575644220 0.554376940
0.873697310 0.218504860 0.122569370
0.240124210 0.169817760 0.704483020
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)
0.85654327 0.47775503 0.02456546
0.86646926 0.19956059 0.50487094
0.14556000 0.47981877 0.11931905
0.16855754 0.12617085 0.26808424
0.90031182 0.24365542 0.91546758
0.83634501 0.39101860 0.29816871
0.21795333 0.31459516 0.31800503
0.29267109 0.41004092 0.48787258
0.89255134 0.28945525 0.49492248
0.87038132 0.34647382 0.17855605
0.67533566 0.70778776 0.29886534
0.10630582 0.23172317 0.65554096
0.84684808 0.27595056 0.49887991
0.89864968 0.44830795 0.82446074
0.24030084 0.34757082 0.58500676
0.28420914 0.43922815 0.82231894
0.34437795 0.47099341 0.15336768
0.36998363 0.32804270 0.52660755
0.64961617 0.49469051 0.08282920
0.65742914 0.12716602 0.25322160
0.39519043 0.24230210 0.88032679
0.33428492 0.89097832 0.95993313
0.49999447 0.31687710 0.31781200
0.43711826 0.42039535 0.51918153
0.38667612 0.46802649 0.57977450
0.38659463 0.33346054 0.17898355
0.98472077 0.73168076 0.24726292
0.56683732 0.22769441 0.67627406
0.36173907 0.51835955 0.33259471
0.40263067 0.32975400 0.77276538
0.57147366 0.35854028 0.59253929
0.49123219 0.44818800 0.79880896
0.03893275 0.57564422 0.55437694
0.87369731 0.21850486 0.12256937
0.24012421 0.16981776 0.70448302
position of ions in cartesian coordinates (Angst):
6.56377673 9.39414493 0.26622228
6.63984059 3.92397984 5.47141764
1.11544084 9.43472446 1.29309157
1.29167328 2.48091004 2.90529861
6.89917951 4.79102089 9.92116019
6.40899545 7.68863783 3.23133183
1.67019816 6.18591609 3.44630319
2.24276783 8.06267561 5.28720200
6.83971017 5.69158753 5.36360360
6.66981909 6.81274937 1.93505834
5.17516470 13.91730150 3.23888139
0.81463213 4.55639586 7.10426782
6.48948152 5.42604346 5.40649129
6.88644236 8.81512405 8.93489540
1.84144937 6.83431979 6.33987036
2.17792306 8.63658704 8.91168416
2.63900267 9.26119052 1.66208542
2.83522156 6.45033641 5.70698294
4.97807367 9.72714897 0.89764158
5.03794524 2.50047817 2.74422832
3.02838378 4.76441042 9.54033031
2.56165877 17.51939580 10.40304491
3.83150762 6.23078611 3.44421128
3.34968094 8.26627581 5.62650523
2.96313778 9.20285168 6.28316700
2.96251331 6.55686794 1.93969127
7.54601373 14.38711195 2.67965255
4.34373107 4.47717795 7.32895782
2.77204267 10.19255567 3.60441535
3.08539909 6.48398588 8.37465934
4.37925980 7.05001338 6.42150235
3.76436140 8.81276546 8.65690039
0.29834556 11.31894986 6.00792704
6.69522986 4.29648291 1.32831613
1.84009583 3.33914360 7.63466565
--------------------------------------------------------------------------------------------------------
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 186672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. 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 1357
Maximum index for augmentation-charges 1050 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1177555E+04 (-0.3947485E+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 = 6196.51832020
-Hartree energ DENC = -8853.51117960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.89377062
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01533246
eigenvalues EBANDS = -229.79988234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1177.55454548 eV
energy without entropy = 1177.56987794 energy(sigma->0) = 1177.55965630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7592869E+03 (-0.7245698E+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 = 6196.51832020
-Hartree energ DENC = -8853.51117960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.89377062
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00456869
eigenvalues EBANDS = -989.09755022
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.26764138 eV
energy without entropy = 418.27221007 energy(sigma->0) = 418.26916428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.1631388E+03 (-0.1562236E+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 = 6196.51832020
-Hartree energ DENC = -8853.51117960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.89377062
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01231358
eigenvalues EBANDS = -1152.22858106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 255.12886565 eV
energy without entropy = 255.14117923 energy(sigma->0) = 255.13297017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1555275E+02 (-0.1510098E+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 = 6196.51832020
-Hartree energ DENC = -8853.51117960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.89377062
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01949505
eigenvalues EBANDS = -1167.81313500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.57612034 eV
energy without entropy = 239.55662528 energy(sigma->0) = 239.56962199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7395682E+00 (-0.7323761E+00)
number of electron 136.0000019 magnetization 0.0935636
augmentation part -8.7909577 magnetization 0.0784200
Broyden mixing:
rms(total) = 0.10195E+03 rms(broyden)= 0.10195E+03
rms(prec ) = 0.10205E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -8853.51117960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.89377062
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01771851
eigenvalues EBANDS = -1168.55092663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.83655217 eV
energy without entropy = 238.81883366 energy(sigma->0) = 238.83064600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.3976445E+02 (-0.1093850E+03)
number of electron 136.0000014 magnetization 0.1418799
augmentation part -8.4630594 magnetization -0.3100810
Broyden mixing:
rms(total) = 0.83132E+01 rms(broyden)= 0.83121E+01
rms(prec ) = 0.94057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9388.26626157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.26342163
PAW double counting = 906396.06529765 -905841.89908648
entropy T*S EENTRO = 0.00538498
eigenvalues EBANDS = -597.64701719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 278.60100366 eV
energy without entropy = 278.59561868 energy(sigma->0) = 278.59920866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2311163E+02 (-0.8452787E+02)
number of electron 136.0000011 magnetization 0.1227530
augmentation part -7.9036893 magnetization 0.1758911
Broyden mixing:
rms(total) = 0.13538E+02 rms(broyden)= 0.13538E+02
rms(prec ) = 0.13818E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
1.2250 0.6060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -8938.93696763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.60876890
PAW double counting = 821120.50182260 -820565.91219429
entropy T*S EENTRO = 0.00659350
eigenvalues EBANDS = -1019.94395476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.71263840 eV
energy without entropy = 301.70604490 energy(sigma->0) = 301.71044057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2426121E+02 (-0.2415640E+02)
number of electron 136.0000013 magnetization 0.1235713
augmentation part -7.6100678 magnetization -0.2342035
Broyden mixing:
rms(total) = 0.18658E+02 rms(broyden)= 0.18658E+02
rms(prec ) = 0.18726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
1.2425 0.5981 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9112.81972901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.28038924
PAW double counting = 979237.12282803 -978684.03847877
entropy T*S EENTRO = 0.03536676
eigenvalues EBANDS = -823.65186130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.97384437 eV
energy without entropy = 325.93847761 energy(sigma->0) = 325.96205545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2186207E+01 (-0.2792612E+01)
number of electron 136.0000014 magnetization 0.0995826
augmentation part -7.7542096 magnetization 0.0156550
Broyden mixing:
rms(total) = 0.16678E+02 rms(broyden)= 0.16678E+02
rms(prec ) = 0.16748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5121
1.2081 0.6338 0.1033 0.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9113.44548431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.18009341
PAW double counting = 984404.37387318 -983851.32295334
entropy T*S EENTRO = 0.04346277
eigenvalues EBANDS = -825.28727516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.78763762 eV
energy without entropy = 323.74417485 energy(sigma->0) = 323.77315003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1224048E+01 (-0.1511191E+00)
number of electron 136.0000015 magnetization 0.3122600
augmentation part -7.7521143 magnetization 0.3024174
Broyden mixing:
rms(total) = 0.18918E+02 rms(broyden)= 0.18918E+02
rms(prec ) = 0.18983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5966
1.1579 0.7165 0.4777 0.4777 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9114.57864342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.35138592
PAW double counting = 951612.26318274 -951059.11276620
entropy T*S EENTRO = 0.04551158
eigenvalues EBANDS = -825.30841733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.56358933 eV
energy without entropy = 322.51807775 energy(sigma->0) = 322.54841881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1538395E+02 (-0.1455315E+01)
number of electron 136.0000015 magnetization 0.8839023
augmentation part -7.8637421 magnetization 0.3678267
Broyden mixing:
rms(total) = 0.15733E+02 rms(broyden)= 0.15733E+02
rms(prec ) = 0.15770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
1.1831 1.1831 0.7832 0.7832 0.4453 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9125.91745920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.62304883
PAW double counting = 1057134.05175655 -1056581.50848792
entropy T*S EENTRO = 0.00950210
eigenvalues EBANDS = -799.67083589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.94753470 eV
energy without entropy = 337.93803260 energy(sigma->0) = 337.94436734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1155612E+02 (-0.6618065E+01)
number of electron 136.0000015 magnetization 0.8988735
augmentation part -9.2067085 magnetization -0.7980942
Broyden mixing:
rms(total) = 0.97707E+01 rms(broyden)= 0.97701E+01
rms(prec ) = 0.10281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
1.1326 1.1326 0.8235 0.8235 0.4193 0.1714 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9145.67944936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.16952726
PAW double counting = 1331587.46421871 -1331035.86232454
entropy T*S EENTRO = 0.04990609
eigenvalues EBANDS = -794.01751954
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.39141198 eV
energy without entropy = 326.34150589 energy(sigma->0) = 326.37477662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1379866E+02 (-0.1020812E+01)
number of electron 136.0000016 magnetization 0.9047500
augmentation part -9.0532709 magnetization -1.0621494
Broyden mixing:
rms(total) = 0.95260E+01 rms(broyden)= 0.95260E+01
rms(prec ) = 0.97887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
1.0959 1.0959 0.9345 0.7683 0.4254 0.1717 0.2211 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9134.03350348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.50399848
PAW double counting = 1347114.75290792 -1346563.15321967
entropy T*S EENTRO = -0.07415825
eigenvalues EBANDS = -791.40406644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.19006950 eV
energy without entropy = 340.26422774 energy(sigma->0) = 340.21478891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.5853516E+00 (-0.1322618E+00)
number of electron 136.0000015 magnetization 1.2131550
augmentation part -8.8861763 magnetization -0.9116449
Broyden mixing:
rms(total) = 0.84383E+01 rms(broyden)= 0.84383E+01
rms(prec ) = 0.86528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
1.2022 1.2022 0.8539 0.1718 0.5049 0.5049 0.4155 0.3021 0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9136.26516705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.50447839
PAW double counting = 1350467.94277131 -1349916.34996897
entropy T*S EENTRO = -0.17224296
eigenvalues EBANDS = -788.48160074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.77542110 eV
energy without entropy = 340.94766406 energy(sigma->0) = 340.83283542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3463735E+01 (-0.1780115E+01)
number of electron 136.0000014 magnetization 1.6426022
augmentation part -8.1363027 magnetization -1.3267182
Broyden mixing:
rms(total) = 0.77632E+01 rms(broyden)= 0.77629E+01
rms(prec ) = 0.78274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
1.4191 1.4191 0.9822 0.1719 0.5568 0.5568 0.4841 0.4246 0.1943 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9150.25047053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.07285873
PAW double counting = 1413006.90020322 -1412455.52639704
entropy T*S EENTRO = -0.01225654
eigenvalues EBANDS = -773.40517222
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 344.23915606 eV
energy without entropy = 344.25141260 energy(sigma->0) = 344.24324157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2561666E+01 (-0.1551789E+01)
number of electron 136.0000014 magnetization 1.9003555
augmentation part -9.2490260 magnetization -2.2916761
Broyden mixing:
rms(total) = 0.86641E+01 rms(broyden)= 0.86638E+01
rms(prec ) = 0.89524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
1.3630 1.3630 0.9244 0.7874 0.7874 0.5411 0.5411 0.1719 0.2084 0.2084
0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9136.99883783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.50605199
PAW double counting = 1537886.82463565 -1537335.68834297
entropy T*S EENTRO = -0.07833708
eigenvalues EBANDS = -788.35835150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 346.80082217 eV
energy without entropy = 346.87915925 energy(sigma->0) = 346.82693453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5475021E+00 (-0.8441325E+00)
number of electron 136.0000016 magnetization 2.6310500
augmentation part -8.1000431 magnetization -2.5065451
Broyden mixing:
rms(total) = 0.82586E+01 rms(broyden)= 0.82583E+01
rms(prec ) = 0.84590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
1.4585 1.4585 1.0382 0.8213 0.8213 0.5208 0.5208 0.1719 0.2219 0.2219
0.2002 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9130.61828999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.73986547
PAW double counting = 1544304.80736851 -1543753.71042857
entropy T*S EENTRO = -0.03230074
eigenvalues EBANDS = -794.96426733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 347.34832430 eV
energy without entropy = 347.38062503 energy(sigma->0) = 347.35909121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9547493E+01 (-0.1292295E+01)
number of electron 136.0000015 magnetization 2.9129645
augmentation part -8.1178919 magnetization -3.0566751
Broyden mixing:
rms(total) = 0.94332E+01 rms(broyden)= 0.94332E+01
rms(prec ) = 0.95468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
1.4629 1.4629 1.0539 0.8298 0.8298 0.5225 0.5225 0.1719 0.2247 0.2247
0.1557 0.1557 0.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9139.69310367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.08600744
PAW double counting = 1663734.64698313 -1663183.86797022
entropy T*S EENTRO = 0.01817148
eigenvalues EBANDS = -783.72836385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.89581732 eV
energy without entropy = 356.87764584 energy(sigma->0) = 356.88976016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1507631E+01 (-0.1643310E+00)
number of electron 136.0000014 magnetization 3.2614527
augmentation part -8.1388791 magnetization -2.8916142
Broyden mixing:
rms(total) = 0.10509E+02 rms(broyden)= 0.10509E+02
rms(prec ) = 0.10620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
1.5125 1.5125 0.9739 0.9260 0.9260 0.1719 0.5421 0.5421 0.4468 0.4468
0.2205 0.2205 0.2198 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9141.47105124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.91832246
PAW double counting = 1714680.33233012 -1714129.68529014
entropy T*S EENTRO = 0.01590799
eigenvalues EBANDS = -782.47623391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.40344826 eV
energy without entropy = 358.38754027 energy(sigma->0) = 358.39814559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1523187E+00 (-0.8157743E-01)
number of electron 136.0000014 magnetization 4.8923999
augmentation part -8.1641529 magnetization -1.2205708
Broyden mixing:
rms(total) = 0.10977E+02 rms(broyden)= 0.10977E+02
rms(prec ) = 0.11086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
1.9946 1.9946 1.2703 1.2703 0.8576 0.6956 0.6956 0.1719 0.5052 0.4501
0.4501 0.2192 0.2192 0.2446 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9144.10946697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.06057011
PAW double counting = 1741764.22074543 -1741213.66877205
entropy T*S EENTRO = 0.00329907
eigenvalues EBANDS = -780.43557632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.55576695 eV
energy without entropy = 358.55246788 energy(sigma->0) = 358.55466726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.5845598E+03 (-0.4784738E+03)
number of electron 136.0000023 magnetization 4.8868730
augmentation part -8.2606061 magnetization -3.1038633
Broyden mixing:
rms(total) = 0.80154E+03 rms(broyden)= 0.80154E+03
rms(prec ) = 0.80154E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
1.9873 1.9873 1.2630 1.2630 0.8639 0.6920 0.6920 0.1719 0.5056 0.4513
0.4513 0.2448 0.2192 0.2192 0.0816 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9159.70356899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.20377134
PAW double counting = 1905997.45088855 -1905449.41806462
entropy T*S EENTRO = -0.02892025
eigenvalues EBANDS = -1356.70674917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.00407793 eV
energy without entropy = -225.97515767 energy(sigma->0) = -225.99443784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3893146E+04 (-0.1932740E+04)
number of electron 136.0000026 magnetization 4.9127137
augmentation part -8.6237021 magnetization -0.9754349
Broyden mixing:
rms(total) = 0.13703E+04 rms(broyden)= 0.13703E+04
rms(prec ) = 0.13703E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
1.9782 1.9782 1.2748 1.2748 0.8681 0.6921 0.6921 0.1719 0.5132 0.4493
0.4493 0.2192 0.2192 0.2448 0.0816 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9159.68892777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.54334656
PAW double counting = 1904388.09072609 -1903841.78281456
entropy T*S EENTRO = 0.00668679
eigenvalues EBANDS = -5250.83817833
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4119.14974645 eV
energy without entropy = -4119.15643323 energy(sigma->0) = -4119.15197537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4510501E+04 (-0.5905295E+04)
number of electron 136.0000019 magnetization 6.7792757
augmentation part -8.3590213 magnetization -1.6864113
Broyden mixing:
rms(total) = 0.14724E+02 rms(broyden)= 0.14699E+02
rms(prec ) = 0.14782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.0655 2.0655 1.2691 1.2691 0.8453 0.6948 0.6948 0.1719 0.4898 0.4527
0.4527 0.2489 0.2192 0.2192 0.0816 0.1264 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9160.11622672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.58388397
PAW double counting = 1908841.17385959 -1908280.41678351
entropy T*S EENTRO = -0.03000930
eigenvalues EBANDS = -761.28206847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 391.35099551 eV
energy without entropy = 391.38100481 energy(sigma->0) = 391.36099861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1651682E+02 (-0.1973117E+01)
number of electron 136.0000016 magnetization 7.1335872
augmentation part -8.3461844 magnetization -1.3092937
Broyden mixing:
rms(total) = 0.17746E+02 rms(broyden)= 0.17745E+02
rms(prec ) = 0.17836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
2.3388 2.3388 1.1202 1.1202 0.8844 0.7462 0.7462 0.1719 0.4682 0.4682
0.5174 0.4507 0.4507 0.2191 0.2191 0.2435 0.0816 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6196.51832020
-Hartree energ DENC = -9159.85626597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.04145575
PAW double counting = 2084506.68517041 -2083957.40982190
entropy T*S EENTRO = -0.06883693
eigenvalues EBANDS = -771.08072017
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.83417759 eV
energy without entropy = 374.90301452 energy(sigma->0) = 374.85712323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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