vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 15:35:51
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 0.370 0.521 0.574- 35 1.27 23 1.52
2 0.897 0.894 0.608- 13 1.81
3 0.301 0.378 0.157- 10 0.51 18 1.21 27 1.74 14 2.25
4 0.786 0.646 0.265- 16 1.86
5 0.213 0.239 0.055- 25 1.75 18 2.06 10 2.65
6 0.416 0.335 0.763- 19 2.22 25 2.39
7 0.606 0.025 0.803-
8 0.051 0.757 0.959- 28 2.40
9 0.990 0.968 0.896-
10 0.329 0.358 0.136- 3 0.51 18 0.73 27 2.11 14 2.42 5 2.65
11 0.784 0.394 0.377-
12 0.505 0.191 0.245- 24 2.48
13 0.718 0.919 0.509- 2 1.81
14 0.127 0.423 0.011- 3 2.25 10 2.42
15 0.988 0.252 0.255-
16 0.920 0.718 0.207- 4 1.86
17 0.636 0.078 0.108- 24 1.49
18 0.345 0.322 0.125- 10 0.73 3 1.21 5 2.06 27 2.51 25 2.54
19 0.213 0.354 0.621- 6 2.22
20 0.799 0.410 0.922- 29 0.83
21 0.352 0.987 0.267-
22 0.955 0.112 0.235-
23 0.425 0.490 0.453- 1 1.52
24 0.591 0.142 0.043- 17 1.49 12 2.48
25 0.337 0.257 0.923- 5 1.75 33 2.09 6 2.39 18 2.54
26 0.650 0.154 0.551- 34 1.41
27 0.163 0.382 0.284- 3 1.74 10 2.11 18 2.51
28 0.039 0.652 0.849- 8 2.40
29 0.707 0.423 0.954- 20 0.83
30 0.281 0.214 0.438-
31 0.659 0.755 0.438-
32 0.060 0.629 0.424-
33 0.204 0.167 0.883- 25 2.09
34 0.513 0.130 0.476- 26 1.41
35 0.340 0.464 0.625- 1 1.27
-----------------------------------------------------------------------------
| |
| 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)
0.369741390 0.521178150 0.574246790
0.897272170 0.893950480 0.607519980
0.301448180 0.378269350 0.157468880
0.785569420 0.645696610 0.264802800
0.213353690 0.239399110 0.054707090
0.415604290 0.335408990 0.763325600
0.606365820 0.025265350 0.803431170
0.051212320 0.757281400 0.958975620
0.990258430 0.967723380 0.896332610
0.329474810 0.358078340 0.135954010
0.784402790 0.393865270 0.377284560
0.504903260 0.191068400 0.244897800
0.718483480 0.919227920 0.508699380
0.127373450 0.422922160 0.010662660
0.987658800 0.252168990 0.254843890
0.920498510 0.717715610 0.206676330
0.636054200 0.077592320 0.107924950
0.345387490 0.321810000 0.125171790
0.213250140 0.353866920 0.621241940
0.798851460 0.409700190 0.921742060
0.351830350 0.986938420 0.266800220
0.955414360 0.111936550 0.235101330
0.425110900 0.489616100 0.452727330
0.591317940 0.141896150 0.043296220
0.337244040 0.256848180 0.922786350
0.649734310 0.153960570 0.550619430
0.162774530 0.381565350 0.284498350
0.038631560 0.651814880 0.848633000
0.706661790 0.423097210 0.954110340
0.280857970 0.213816580 0.437987730
0.658762200 0.755210480 0.437515180
0.059873690 0.628937160 0.424156740
0.203606360 0.166798600 0.882956340
0.512645040 0.129770410 0.475907230
0.340379990 0.464129580 0.625146580
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)
0.36974139 0.52117815 0.57424679
0.89727217 0.89395048 0.60751998
0.30144818 0.37826935 0.15746888
0.78556942 0.64569661 0.26480280
0.21335369 0.23939911 0.05470709
0.41560429 0.33540899 0.76332560
0.60636582 0.02526535 0.80343117
0.05121232 0.75728140 0.95897562
0.99025843 0.96772338 0.89633261
0.32947481 0.35807834 0.13595401
0.78440279 0.39386527 0.37728456
0.50490326 0.19106840 0.24489780
0.71848348 0.91922792 0.50869938
0.12737345 0.42292216 0.01066266
0.98765880 0.25216899 0.25484389
0.92049851 0.71771561 0.20667633
0.63605420 0.07759232 0.10792495
0.34538749 0.32181000 0.12517179
0.21325014 0.35386692 0.62124194
0.79885146 0.40970019 0.92174206
0.35183035 0.98693842 0.26680022
0.95541436 0.11193655 0.23510133
0.42511090 0.48961610 0.45272733
0.59131794 0.14189615 0.04329622
0.33724404 0.25684818 0.92278635
0.64973431 0.15396057 0.55061943
0.16277453 0.38156535 0.28449835
0.03863156 0.65181488 0.84863300
0.70666179 0.42309721 0.95411034
0.28085797 0.21381658 0.43798773
0.65876220 0.75521048 0.43751518
0.05987369 0.62893716 0.42415674
0.20360636 0.16679860 0.88295634
0.51264504 0.12977041 0.47590723
0.34037999 0.46412958 0.62514658
position of ions in cartesian coordinates (Angst):
2.83336525 10.24797808 6.22326177
6.87588637 17.57783768 6.58385198
2.31002755 7.43794806 1.70653119
6.01989702 12.69639701 2.86973679
1.63495066 4.70732864 0.59287496
3.18481723 6.59518051 8.27235799
4.64664192 0.49679510 8.70699248
0.39244513 14.89049990 10.39266813
7.58844937 19.02844159 9.71378954
2.52479842 7.04093021 1.47336895
6.01095702 7.74461219 4.08873087
3.86912417 3.75699706 2.65402113
5.50581076 18.07487051 5.51290744
0.97607548 8.31596072 0.11555402
7.56852815 4.95842407 2.76180950
7.05387213 14.11251381 2.23980512
4.87414694 1.52570555 1.16961074
2.64673887 6.32778221 1.35651923
1.63415715 6.95812063 6.73256043
6.12167862 8.05597581 9.98915836
2.69611116 19.40626885 2.89138335
7.32143578 2.20101958 2.54785424
3.25766734 9.62737034 4.90632378
4.53132851 2.79011819 0.46921239
2.58433480 5.05043145 10.00047560
4.97897899 3.02734208 5.96720592
1.24735750 7.50275763 3.08318259
0.29603751 12.81670117 9.19685647
5.41521996 8.31940275 10.33994182
2.15224271 4.20429679 4.74658691
5.04816061 14.84977919 4.74146576
0.45881807 12.36685427 4.59669687
1.56025590 3.27977755 9.56882743
3.92845021 2.55168855 5.15753039
2.60836590 9.12622634 6.77487603
--------------------------------------------------------------------------------------------------------
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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1055 (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) : 0.1123681E+04 (-0.3842639E+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 = 311.25987164
-Hartree energ DENC = -3041.36453871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36495826
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01178511
eigenvalues EBANDS = -193.11748110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1123.68106899 eV
energy without entropy = 1123.66928387 energy(sigma->0) = 1123.67714062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6474059E+03 (-0.6187799E+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 = 311.25987164
-Hartree energ DENC = -3041.36453871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36495826
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00102278
eigenvalues EBANDS = -840.51260876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.27517899 eV
energy without entropy = 476.27415621 energy(sigma->0) = 476.27483806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1634876E+03 (-0.1601480E+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 = 311.25987164
-Hartree energ DENC = -3041.36453871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36495826
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01240036
eigenvalues EBANDS = -1003.98681780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.78754681 eV
energy without entropy = 312.79994717 energy(sigma->0) = 312.79168026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1547415E+02 (-0.1516176E+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 = 311.25987164
-Hartree energ DENC = -3041.36453871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36495826
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03677247
eigenvalues EBANDS = -1019.51014017
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.31339727 eV
energy without entropy = 297.27662480 energy(sigma->0) = 297.30113978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.8978429E+00 (-0.8896349E+00)
number of electron 135.9999975 magnetization 0.0919877
augmentation part -8.5984558 magnetization 0.0872977
Broyden mixing:
rms(total) = 0.18345E+03 rms(broyden)= 0.18345E+03
rms(prec ) = 0.18349E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3041.36453871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36495826
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04376280
eigenvalues EBANDS = -1020.41497337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.41555439 eV
energy without entropy = 296.37179160 energy(sigma->0) = 296.40096680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.5024753E+02 (-0.8989188E+02)
number of electron 135.9999993 magnetization 0.0280078
augmentation part -8.1270887 magnetization 0.4398985
Broyden mixing:
rms(total) = 0.31006E+02 rms(broyden)= 0.31006E+02
rms(prec ) = 0.31490E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8781
0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3383.48813991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.07923350
PAW double counting = 3764481.79539145 -3763926.72665303
entropy T*S EENTRO = -0.03019385
eigenvalues EBANDS = -631.15574878
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 346.66308171 eV
energy without entropy = 346.69327556 energy(sigma->0) = 346.67314633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.7534503E+02 (-0.1077799E+03)
number of electron 135.9999975 magnetization 0.0063023
augmentation part -7.5686604 magnetization 0.0963500
Broyden mixing:
rms(total) = 0.42594E+02 rms(broyden)= 0.42594E+02
rms(prec ) = 0.43093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
1.2364 0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3038.36081893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.94408315
PAW double counting = 2726311.77253117 -2725756.13692985
entropy T*S EENTRO = 0.00236902
eigenvalues EBANDS = -1049.36267809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 271.31804950 eV
energy without entropy = 271.31568048 energy(sigma->0) = 271.31725983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1221509E+03 (-0.6853450E+02)
number of electron 135.9999973 magnetization -0.0032025
augmentation part -7.2515759 magnetization 0.2490639
Broyden mixing:
rms(total) = 0.34749E+02 rms(broyden)= 0.34749E+02
rms(prec ) = 0.34810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.3499 0.5346 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3256.98472808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.62996380
PAW double counting = 3643937.63250809 -3643383.16042956
entropy T*S EENTRO = -0.00592311
eigenvalues EBANDS = -709.73012829
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.46899458 eV
energy without entropy = 393.47491769 energy(sigma->0) = 393.47096895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1735477E+02 (-0.2149764E+02)
number of electron 135.9999974 magnetization 0.0189536
augmentation part -7.5575096 magnetization 0.0314478
Broyden mixing:
rms(total) = 0.25486E+02 rms(broyden)= 0.25486E+02
rms(prec ) = 0.25610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.5279 0.6572 0.3218 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3274.64954238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.80477450
PAW double counting = 3855630.47203475 -3855076.26596252
entropy T*S EENTRO = 0.02764024
eigenvalues EBANDS = -710.01282891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.11422600 eV
energy without entropy = 376.08658576 energy(sigma->0) = 376.10501259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1441480E+02 (-0.3267623E+01)
number of electron 135.9999974 magnetization 0.0431712
augmentation part -7.5429949 magnetization 0.0609311
Broyden mixing:
rms(total) = 0.20451E+02 rms(broyden)= 0.20451E+02
rms(prec ) = 0.20845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
1.4784 0.6630 0.4901 0.4901 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3316.55902875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.83316301
PAW double counting = 3779280.15328662 -3778726.37240336
entropy T*S EENTRO = -0.01563204
eigenvalues EBANDS = -683.02129553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.69942327 eV
energy without entropy = 361.71505531 energy(sigma->0) = 361.70463395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1736861E+02 (-0.1071510E+02)
number of electron 135.9999974 magnetization 0.1419621
augmentation part -7.7675949 magnetization -0.0188639
Broyden mixing:
rms(total) = 0.22507E+02 rms(broyden)= 0.22507E+02
rms(prec ) = 0.22556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
1.4707 0.8314 0.8314 0.5527 0.5527 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3237.01711614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.42764191
PAW double counting = 3370534.63026132 -3369980.73391089
entropy T*S EENTRO = 0.02943510
eigenvalues EBANDS = -745.76065268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.06803414 eV
energy without entropy = 379.03859904 energy(sigma->0) = 379.05822244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8079899E+01 (-0.7378401E+01)
number of electron 135.9999977 magnetization 0.3404729
augmentation part -7.8553972 magnetization -0.8592292
Broyden mixing:
rms(total) = 0.34799E+02 rms(broyden)= 0.34799E+02
rms(prec ) = 0.34863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
1.7492 1.2761 1.2761 0.4636 0.4636 0.5643 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3265.09051509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.43880435
PAW double counting = 2706685.90306665 -2706132.60825896
entropy T*S EENTRO = -0.07861440
eigenvalues EBANDS = -727.04639798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.98813519 eV
energy without entropy = 371.06674959 energy(sigma->0) = 371.01433999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.9669120E+01 (-0.9517950E+01)
number of electron 135.9999975 magnetization 0.4486638
augmentation part -7.8840037 magnetization -0.2485672
Broyden mixing:
rms(total) = 0.43655E+02 rms(broyden)= 0.43655E+02
rms(prec ) = 0.43752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
2.1538 1.3257 1.3257 0.4705 0.4705 0.4838 0.4580 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3218.43137309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.67814600
PAW double counting = 2571633.53061307 -2571080.58118990
entropy T*S EENTRO = 0.02641211
eigenvalues EBANDS = -783.89496025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.31901530 eV
energy without entropy = 361.29260318 energy(sigma->0) = 361.31021126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5680596E+01 (-0.5958879E+01)
number of electron 135.9999972 magnetization 0.4858924
augmentation part -7.7708821 magnetization 0.4392781
Broyden mixing:
rms(total) = 0.46941E+02 rms(broyden)= 0.46941E+02
rms(prec ) = 0.47030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8661
2.4206 1.3558 1.3558 0.4922 0.4922 0.4890 0.3827 0.4031 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3220.58307479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.19418009
PAW double counting = 2565933.94685127 -2565381.22846636
entropy T*S EENTRO = -0.02052034
eigenvalues EBANDS = -787.62984962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 355.63841941 eV
energy without entropy = 355.65893975 energy(sigma->0) = 355.64525953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1045043E+01 (-0.2590493E+01)
number of electron 135.9999974 magnetization 0.4826408
augmentation part -7.8045134 magnetization -0.2869868
Broyden mixing:
rms(total) = 0.51519E+02 rms(broyden)= 0.51519E+02
rms(prec ) = 0.51603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
2.1283 1.5199 1.5199 0.6416 0.6416 0.5225 0.5225 0.4833 0.4257 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3221.33518154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.71808860
PAW double counting = 2631503.64443248 -2630951.19652084
entropy T*S EENTRO = -0.00920616
eigenvalues EBANDS = -786.04963239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.68346228 eV
energy without entropy = 356.69266844 energy(sigma->0) = 356.68653100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7195356E+01 (-0.6387766E+00)
number of electron 135.9999974 magnetization 0.4593451
augmentation part -7.8659079 magnetization -0.0819785
Broyden mixing:
rms(total) = 0.46601E+02 rms(broyden)= 0.46601E+02
rms(prec ) = 0.46698E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.1314 1.5063 1.5063 0.5294 0.5294 0.6060 0.6060 0.4978 0.4215 0.2499
0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3228.64497707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.85697462
PAW double counting = 3032544.46941654 -3031992.03945423
entropy T*S EENTRO = -0.02448034
eigenvalues EBANDS = -771.37237106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.87881855 eV
energy without entropy = 363.90329889 energy(sigma->0) = 363.88697866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9891734E+01 (-0.5811257E+00)
number of electron 135.9999975 magnetization 0.6353400
augmentation part -7.9377751 magnetization 0.7078900
Broyden mixing:
rms(total) = 0.51715E+02 rms(broyden)= 0.51715E+02
rms(prec ) = 0.51853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
2.2732 1.8591 1.8591 0.9152 0.9152 0.4975 0.4975 0.5708 0.5708 0.5184
0.4086 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3216.34182642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.68236360
PAW double counting = 2725833.95401665 -2725281.45375199
entropy T*S EENTRO = -0.02369595
eigenvalues EBANDS = -793.81295396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 353.98708407 eV
energy without entropy = 354.01078002 energy(sigma->0) = 353.99498272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.5713868E+01 (-0.9337608E+00)
number of electron 135.9999975 magnetization 0.7290252
augmentation part -7.9560985 magnetization 0.7778543
Broyden mixing:
rms(total) = 0.40491E+02 rms(broyden)= 0.40491E+02
rms(prec ) = 0.40695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.5246 2.5246 1.2101 1.2101 0.8557 0.7325 0.7325 0.5016 0.5016 0.5297
0.4228 0.3140 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3232.07310762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.41575651
PAW double counting = 3498237.45802851 -3497685.16194439
entropy T*S EENTRO = 0.03966728
eigenvalues EBANDS = -772.49359467
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.70095193 eV
energy without entropy = 359.66128465 energy(sigma->0) = 359.68772950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2267358E+02 (-0.2752848E+01)
number of electron 135.9999978 magnetization 0.7441071
augmentation part -7.9407916 magnetization -0.8026092
Broyden mixing:
rms(total) = 0.24140E+02 rms(broyden)= 0.24140E+02
rms(prec ) = 0.24248E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
2.4995 2.4995 1.2067 1.2067 0.8558 0.7380 0.7380 0.5020 0.5020 0.5271
0.4217 0.3155 0.2647 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 311.25987164
-Hartree energ DENC = -3272.82080495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.21411087
PAW double counting = 4184040.01529433 -4183487.84397134
entropy T*S EENTRO = 0.02505366
eigenvalues EBANDS = -709.13459103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.37452913 eV
energy without entropy = 382.34947547 energy(sigma->0) = 382.36617791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------