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 02:11:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 36*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 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 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 C 08Apr2002
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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.843 0.499 0.189- 3 2.14 6 2.18 19 2.62
2 0.743 0.175 0.331- 4 2.30
3 0.025 0.547 0.311- 1 2.14 6 2.37
4 0.992 0.182 0.213- 2 2.30
5 0.911 0.432 0.415- 36 0.67 6 0.73 34 1.08 15 1.90
6 0.912 0.436 0.348- 5 0.73 36 1.06 34 1.31 1 2.18 3 2.37 15 2.55 29 2.56
7 0.409 0.427 0.292- 23 0.31 29 1.39 19 2.38
8 0.408 0.514 0.543- 24 0.87 32 1.86 28 2.02 22 2.05 31 2.25
9 0.243 0.352 0.719- 12 1.55 28 1.98 33 1.99 16 2.27 30 2.44
10 0.958 0.899 0.835-
11 0.415 0.472 0.856- 30 1.28 35 1.30 28 2.24
12 0.435 0.332 0.691- 33 1.19 9 1.55 28 2.27
13 0.764 0.286 0.539-
14 0.744 0.432 0.771-
15 0.998 0.460 0.571- 16 1.23 5 1.90 6 2.55
16 0.122 0.449 0.640- 15 1.23 28 1.72 9 2.27 24 2.49
17 0.210 0.493 0.118- 19 2.33
18 0.159 0.217 0.445- 20 2.41
19 0.506 0.513 0.154- 17 2.33 7 2.38 23 2.51 1 2.62
20 0.423 0.276 0.392- 18 2.41
21 0.460 0.334 0.945- 30 2.43
22 0.500 0.595 0.445- 31 1.60 8 2.05 32 2.39
23 0.429 0.427 0.316- 7 0.31 29 1.45 19 2.51 24 2.64
24 0.415 0.470 0.547- 8 0.87 28 1.50 33 2.06 16 2.49 32 2.52 23 2.64
25 0.454 0.876 0.606-
26 0.472 0.174 0.851-
27 0.681 0.597 0.704- 32 1.85 31 2.52
28 0.342 0.440 0.664- 24 1.50 33 1.68 16 1.72 9 1.98 8 2.02 11 2.24 12 2.27 30 2.44
29 0.244 0.421 0.344- 7 1.39 23 1.45 6 2.56
30 0.288 0.433 0.886- 35 1.12 11 1.28 21 2.43 9 2.44 28 2.44
31 0.424 0.627 0.569- 32 1.37 22 1.60 8 2.25 27 2.52
32 0.451 0.580 0.661- 31 1.37 27 1.85 8 1.86 22 2.39 24 2.52
33 0.445 0.371 0.609- 12 1.19 28 1.68 9 1.99 24 2.06
34 0.964 0.381 0.405- 5 1.08 6 1.31
35 0.408 0.427 0.945- 30 1.12 11 1.30
36 0.864 0.459 0.430- 5 0.67 6 1.06
37 0.673 0.719 0.663-
-----------------------------------------------------------------------------
| |
| 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)
0.842552690 0.498761130 0.189465090
0.743409230 0.174842880 0.331214950
0.025120490 0.546874010 0.311265940
0.991585380 0.181980400 0.212506190
0.911330970 0.431715160 0.414877510
0.912136180 0.436220340 0.347731660
0.408539410 0.427137180 0.291644920
0.408042900 0.513780380 0.542681250
0.242945240 0.352278630 0.718550950
0.958379990 0.898895120 0.834564090
0.415414000 0.472003920 0.856151140
0.434709670 0.331561040 0.690971110
0.763907960 0.286035260 0.538745480
0.743827770 0.431672570 0.771498530
0.998338500 0.460435650 0.570719610
0.121712830 0.448606300 0.640036450
0.210430760 0.492978010 0.118182030
0.158649260 0.216904840 0.444981620
0.505867590 0.513468850 0.153766350
0.422631730 0.276209730 0.391662560
0.459767780 0.333975470 0.945343600
0.500187800 0.595130900 0.444647540
0.428775980 0.427487800 0.316416500
0.414748130 0.469601340 0.547275560
0.453728390 0.876161950 0.606319900
0.471982560 0.174188090 0.850977130
0.680713040 0.596794980 0.703572160
0.341939240 0.440261410 0.664329320
0.243821340 0.420998930 0.343781500
0.288368960 0.432951620 0.886159250
0.424248870 0.626915930 0.569016170
0.450987580 0.580428500 0.660733090
0.445252050 0.371201850 0.608705140
0.964235100 0.380936210 0.404957050
0.408245180 0.427208810 0.944816210
0.864444850 0.459146390 0.429541060
0.672859880 0.719454670 0.662978730
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
36 36
37 37
----------------------------------------------------------------------------------------
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= 87
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1222 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 4
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 = 644.9 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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.13 297.83
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 19
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)
0.84255269 0.49876113 0.18946509
0.74340923 0.17484288 0.33121495
0.02512049 0.54687401 0.31126594
0.99158538 0.18198040 0.21250619
0.91133097 0.43171516 0.41487751
0.91213618 0.43622034 0.34773166
0.40853941 0.42713718 0.29164492
0.40804290 0.51378038 0.54268125
0.24294524 0.35227863 0.71855095
0.95837999 0.89889512 0.83456409
0.41541400 0.47200392 0.85615114
0.43470967 0.33156104 0.69097111
0.76390796 0.28603526 0.53874548
0.74382777 0.43167257 0.77149853
0.99833850 0.46043565 0.57071961
0.12171283 0.44860630 0.64003645
0.21043076 0.49297801 0.11818203
0.15864926 0.21690484 0.44498162
0.50586759 0.51346885 0.15376635
0.42263173 0.27620973 0.39166256
0.45976778 0.33397547 0.94534360
0.50018780 0.59513090 0.44464754
0.42877598 0.42748780 0.31641650
0.41474813 0.46960134 0.54727556
0.45372839 0.87616195 0.60631990
0.47198256 0.17418809 0.85097713
0.68071304 0.59679498 0.70357216
0.34193924 0.44026141 0.66432932
0.24382134 0.42099893 0.34378150
0.28836896 0.43295162 0.88615925
0.42424887 0.62691593 0.56901617
0.45098758 0.58042850 0.66073309
0.44525205 0.37120185 0.60870514
0.96423510 0.38093621 0.40495705
0.40824518 0.42720881 0.94481621
0.86444485 0.45914639 0.42954106
0.67285988 0.71945467 0.66297873
position of ions in cartesian coordinates (Angst):
6.45656552 9.80718998 2.05328244
5.69681927 3.43795303 3.58946253
0.19250083 10.75323835 3.37326992
7.59861793 3.57829880 2.30298483
6.98362036 8.48885836 4.49613544
6.98979076 8.57744417 3.76845841
3.13067835 8.39884108 3.16063183
3.12687355 10.10251499 5.88117780
1.86171367 6.92688993 7.78712347
7.34416170 17.67506463 9.04438803
3.18335902 9.28106028 9.27833250
3.33122367 6.51951789 7.48823357
5.85390309 5.62433992 5.83852484
5.70002658 8.48802091 8.36093016
7.65036776 9.05359223 6.18503680
0.93269759 8.82099054 6.93624142
1.61255196 9.69347591 1.28076939
1.21574514 4.26502156 4.82238151
3.87651393 10.09638934 1.66640591
3.23866921 5.43113954 4.24454899
3.52324647 6.56699306 10.24493438
3.83298913 11.70211840 4.81876100
3.28575321 8.40573536 3.42908788
3.17825640 9.23381811 5.93096754
3.47696603 17.22806004 6.57084640
3.61684956 3.42507783 9.22226041
5.21637210 11.73483937 7.62479443
2.62031459 8.65690413 7.19950957
1.86842731 8.27814406 3.72564950
2.20980018 8.51317100 9.60353819
3.25106152 12.32711062 6.16657618
3.45596292 11.41302364 7.16053629
3.41201098 7.29897910 6.59669587
7.38902999 7.49038679 4.38862484
3.12842364 8.40024955 10.23921892
6.62432733 9.02824138 4.65504815
5.15619255 14.14670912 7.18487287
--------------------------------------------------------------------------------------------------------
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 590074. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3148. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 227. kBytes
wavefun : 334291. 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 1141
Maximum index for augmentation-charges 4130 (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 : 1424
total energy-change (2. order) : 0.1746255E+04 (-0.4006076E+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 = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -9892.34082586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.14759236
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.00077649
eigenvalues EBANDS = -270.68584253
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1746.25471866 eV
energy without entropy = 1746.25549514 energy(sigma->0) = 1746.25497749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8638837E+03 (-0.8237357E+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 = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -9892.34082586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.14759236
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.00415156
eigenvalues EBANDS = -1134.57450274
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 882.37098650 eV
energy without entropy = 882.36683494 energy(sigma->0) = 882.36960265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.2321124E+03 (-0.2257469E+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 = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -9892.34082586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.14759236
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01499625
eigenvalues EBANDS = -1366.66775058
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 650.25859085 eV
energy without entropy = 650.27358710 energy(sigma->0) = 650.26358960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2585924E+02 (-0.2512849E+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 = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -9892.34082586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.14759236
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01323071
eigenvalues EBANDS = -1392.52875781
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.39934916 eV
energy without entropy = 624.41257987 energy(sigma->0) = 624.40375939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1435560E+01 (-0.1406997E+01)
number of electron 135.9999996 magnetization 0.0971618
augmentation part -9.5090019 magnetization 0.0586650
Broyden mixing:
rms(total) = 0.14639E+03 rms(broyden)= 0.14639E+03
rms(prec ) = 0.14649E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -9892.34082586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.14759236
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01004999
eigenvalues EBANDS = -1393.96749882
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.96378887 eV
energy without entropy = 622.97383886 energy(sigma->0) = 622.96713886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2581
total energy-change (2. order) : 0.8071104E+02 (-0.1937255E+03)
number of electron 135.9999996 magnetization 0.1150564
augmentation part -7.9117970 magnetization -0.1354623
Broyden mixing:
rms(total) = 0.29337E+02 rms(broyden)= 0.29337E+02
rms(prec ) = 0.29771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10605.58443547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.11599484
PAW double counting = 2361940.08885370 -2361386.65656806
entropy T*S EENTRO = -0.00267956
eigenvalues EBANDS = -603.10398618
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.67483360 eV
energy without entropy = 703.67751316 energy(sigma->0) = 703.67572678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2236
total energy-change (2. order) : 0.6385649E+02 (-0.6450632E+02)
number of electron 136.0000001 magnetization 0.1140048
augmentation part -8.5709840 magnetization 0.0233788
Broyden mixing:
rms(total) = 0.25915E+02 rms(broyden)= 0.25915E+02
rms(prec ) = 0.26133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8905
1.2096 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10155.78528974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.22957555
PAW double counting = 1694607.74308715 -1694054.80216954
entropy T*S EENTRO = -0.01724821
eigenvalues EBANDS = -988.42712533
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 767.53132279 eV
energy without entropy = 767.54857100 energy(sigma->0) = 767.53707220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1202080E+02 (-0.3151200E+02)
number of electron 135.9999998 magnetization 0.1113449
augmentation part -8.4498562 magnetization 0.1511554
Broyden mixing:
rms(total) = 0.20837E+02 rms(broyden)= 0.20837E+02
rms(prec ) = 0.20991E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6516
1.2412 0.5511 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10343.56180660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.47830521
PAW double counting = 2120561.22119792 -2120010.38618910
entropy T*S EENTRO = -0.00105335
eigenvalues EBANDS = -789.29136403
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.55212362 eV
energy without entropy = 779.55317697 energy(sigma->0) = 779.55247474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6243907E+00 (-0.8407583E+01)
number of electron 135.9999997 magnetization 0.1194538
augmentation part -8.6704802 magnetization -0.0195906
Broyden mixing:
rms(total) = 0.17352E+02 rms(broyden)= 0.17352E+02
rms(prec ) = 0.17443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
1.2836 0.5787 0.2318 0.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10307.60621500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.25053579
PAW double counting = 2154016.04678355 -2153465.37210770
entropy T*S EENTRO = 0.01509571
eigenvalues EBANDS = -824.70615043
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.17651434 eV
energy without entropy = 780.16141862 energy(sigma->0) = 780.17148243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2037669E+01 (-0.7284261E+00)
number of electron 135.9999997 magnetization 0.2811783
augmentation part -8.6328341 magnetization 0.0112202
Broyden mixing:
rms(total) = 0.17847E+02 rms(broyden)= 0.17847E+02
rms(prec ) = 0.17996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
1.4347 0.7316 0.7316 0.5733 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10325.40462596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.84430943
PAW double counting = 2169354.96903797 -2168804.61649851
entropy T*S EENTRO = -0.04372792
eigenvalues EBANDS = -808.97067477
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 778.13884538 eV
energy without entropy = 778.18257331 energy(sigma->0) = 778.15342136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1970
total energy-change (2. order) :-0.1010045E+02 (-0.1120060E+02)
number of electron 136.0000001 magnetization 0.4310187
augmentation part -8.7863970 magnetization 0.3031664
Broyden mixing:
rms(total) = 0.18436E+02 rms(broyden)= 0.18436E+02
rms(prec ) = 0.18542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
1.7503 1.1379 1.1379 0.5085 0.5085 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10224.52620677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.24798915
PAW double counting = 2321168.68627385 -2320619.71833749
entropy T*S EENTRO = 0.00087246
eigenvalues EBANDS = -921.20585781
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.03839909 eV
energy without entropy = 768.03752664 energy(sigma->0) = 768.03810828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1898
total energy-change (2. order) :-0.3962238E+01 (-0.3497301E+01)
number of electron 136.0000000 magnetization 0.5118286
augmentation part -8.6728106 magnetization 0.4654860
Broyden mixing:
rms(total) = 0.16824E+02 rms(broyden)= 0.16824E+02
rms(prec ) = 0.16920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
1.5086 1.5086 1.4651 0.5117 0.5117 0.4742 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10321.89051777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.64442193
PAW double counting = 2624461.24484763 -2623913.75899747
entropy T*S EENTRO = -0.00524516
eigenvalues EBANDS = -827.91914850
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 764.07616080 eV
energy without entropy = 764.08140596 energy(sigma->0) = 764.07790919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7668039E+01 (-0.1781883E+01)
number of electron 136.0000000 magnetization 0.5334741
augmentation part -8.7183948 magnetization 0.2421954
Broyden mixing:
rms(total) = 0.16322E+02 rms(broyden)= 0.16322E+02
rms(prec ) = 0.16421E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
1.6950 1.6950 1.2109 0.6484 0.6484 0.5010 0.5010 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10274.42978398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.67856479
PAW double counting = 2786361.84503370 -2785814.86349446
entropy T*S EENTRO = -0.02161317
eigenvalues EBANDS = -868.15702121
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.74420009 eV
energy without entropy = 771.76581326 energy(sigma->0) = 771.75140448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1841
total energy-change (2. order) : 0.6557957E+01 (-0.1380927E+01)
number of electron 135.9999999 magnetization 0.8925191
augmentation part -8.6871941 magnetization -1.0016599
Broyden mixing:
rms(total) = 0.14497E+02 rms(broyden)= 0.14497E+02
rms(prec ) = 0.14566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
2.1063 2.1063 1.0461 0.8815 0.8815 0.5615 0.5615 0.3138 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10309.80853784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.94434421
PAW double counting = 2883914.23868478 -2883367.36889595
entropy T*S EENTRO = -0.04691793
eigenvalues EBANDS = -825.81747561
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 778.30215724 eV
energy without entropy = 778.34907517 energy(sigma->0) = 778.31779655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1961
total energy-change (2. order) : 0.1307465E+02 (-0.7840330E+01)
number of electron 135.9999999 magnetization 0.8860049
augmentation part -8.5859987 magnetization -0.3489026
Broyden mixing:
rms(total) = 0.67319E+01 rms(broyden)= 0.67319E+01
rms(prec ) = 0.68663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
2.1512 2.1512 0.9267 0.9267 0.9391 0.5100 0.5100 0.4370 0.4370 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10355.49084688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.55807351
PAW double counting = 3046167.48069189 -3045620.53178385
entropy T*S EENTRO = -0.00413172
eigenvalues EBANDS = -773.56868867
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.37681128 eV
energy without entropy = 791.38094300 energy(sigma->0) = 791.37818852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1819
total energy-change (2. order) :-0.3287293E+01 (-0.2476999E+01)
number of electron 136.0000000 magnetization 0.7593579
augmentation part -8.6011454 magnetization 0.2861027
Broyden mixing:
rms(total) = 0.52579E+01 rms(broyden)= 0.52578E+01
rms(prec ) = 0.53477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8803
2.1453 2.1453 0.8754 0.8754 0.8248 0.4975 0.4975 0.5630 0.5630 0.3850
0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10356.28301160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.79101960
PAW double counting = 3025112.43606730 -3024565.45887104
entropy T*S EENTRO = -0.01579873
eigenvalues EBANDS = -771.84749228
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.08951804 eV
energy without entropy = 788.10531678 energy(sigma->0) = 788.09478429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2358880E+01 (-0.2222467E+01)
number of electron 135.9999998 magnetization 0.7305085
augmentation part -8.6459404 magnetization -0.1166534
Broyden mixing:
rms(total) = 0.52349E+01 rms(broyden)= 0.52349E+01
rms(prec ) = 0.52995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
2.1461 2.1461 0.8773 0.8773 0.8252 0.5629 0.5629 0.4959 0.4959 0.3859
0.3111 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10341.31996907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.30381080
PAW double counting = 2950636.89478088 -2950089.85518795
entropy T*S EENTRO = -0.00481443
eigenvalues EBANDS = -787.73000471
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.73063792 eV
energy without entropy = 785.73545235 energy(sigma->0) = 785.73224273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3700675E+00 (-0.7121219E-01)
number of electron 135.9999998 magnetization 0.6685437
augmentation part -8.6457951 magnetization -0.1583103
Broyden mixing:
rms(total) = 0.55203E+01 rms(broyden)= 0.55203E+01
rms(prec ) = 0.55660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
2.1361 2.1361 0.8495 0.8495 0.8252 0.5639 0.5639 0.4928 0.4928 0.3804
0.3108 0.2774 0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8108.95317872
-Hartree energ DENC = -10344.24516196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.26261700
PAW double counting = 2932164.36378427 -2931617.31845724
entropy T*S EENTRO = -0.00307457
eigenvalues EBANDS = -784.48341209
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.10070541 eV
energy without entropy = 786.10377998 energy(sigma->0) = 786.10173027
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----------------------------------------- Iteration 1( 19) ---------------------------------------
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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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