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 11:44:33
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 0.486 0.045 0.354-
2 0.236 0.702 0.578- 16 2.50
3 0.066 0.136 0.932-
4 0.821 0.989 0.082- 11 1.54
5 0.583 0.426 0.103-
6 0.526 0.675 0.304- 17 1.05 24 1.62
7 0.896 0.727 0.520- 27 1.64 15 2.26 8 2.27
8 0.796 0.776 0.695- 20 1.84 27 2.08 7 2.27
9 0.722 0.250 0.062- 12 2.32
10 0.853 0.358 0.443- 26 1.87
11 0.671 0.027 0.146- 4 1.54
12 0.906 0.242 0.232- 9 2.32
13 0.300 0.402 0.750- 23 1.94 14 2.10
14 0.532 0.435 0.833- 13 2.10 18 2.43
15 0.882 0.712 0.313- 7 2.26
16 0.456 0.670 0.738- 18 2.46 2 2.50
17 0.479 0.635 0.357- 24 0.69 6 1.05
18 0.479 0.545 0.738- 25 2.35 14 2.43 16 2.46
19 0.368 0.904 0.739- 30 2.26
20 0.867 0.865 0.706- 8 1.84 30 2.21
21 0.043 0.025 0.728-
22 0.586 0.135 0.951-
23 0.146 0.411 0.891- 13 1.94
24 0.510 0.613 0.402- 17 0.69 6 1.62
25 0.320 0.573 0.917- 18 2.35
26 0.060 0.311 0.478- 10 1.87
27 0.707 0.766 0.515- 7 1.64 8 2.08
28 0.834 0.133 0.596-
29 0.996 0.569 0.284-
30 0.134 0.835 0.761- 20 2.21 19 2.26
31 0.145 0.496 0.478-
32 0.002 0.956 0.472-
33 0.224 0.150 0.380-
34 0.257 0.211 0.173-
35 0.238 0.271 0.653-
-----------------------------------------------------------------------------
| |
| 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)
0.486181380 0.045453840 0.354486330
0.235840210 0.702213850 0.577790420
0.065759740 0.135863260 0.932232190
0.820505300 0.988512620 0.082286740
0.583309860 0.426407410 0.103482880
0.525626350 0.675343210 0.303804900
0.896459700 0.727147980 0.519667170
0.795911610 0.775587110 0.695476160
0.721769820 0.250322060 0.062324760
0.853238650 0.358370590 0.443036130
0.671312410 0.027199140 0.145927050
0.905699020 0.242271110 0.231579980
0.299844430 0.401577620 0.749956160
0.532133580 0.435227860 0.832642330
0.882129240 0.712079480 0.313473960
0.455710610 0.670077230 0.737906530
0.478529440 0.634848820 0.356864230
0.479065490 0.545437470 0.737953320
0.368312540 0.903672650 0.739324500
0.866848820 0.864574590 0.706061370
0.043261220 0.024882790 0.727553760
0.585970580 0.134787560 0.950598660
0.146365990 0.411191860 0.891463590
0.509637180 0.613442540 0.401791520
0.320470020 0.572993960 0.916607580
0.059726160 0.311256930 0.477985730
0.707086060 0.766378450 0.515066060
0.833795620 0.133077960 0.595600970
0.996328670 0.568514590 0.283893620
0.133998690 0.835284200 0.761376240
0.145013980 0.496499360 0.478181570
0.002415250 0.955896960 0.471841290
0.224397510 0.149909500 0.379524030
0.257021730 0.211217540 0.173115600
0.238090020 0.270949070 0.653494660
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)
0.48618138 0.04545384 0.35448633
0.23584021 0.70221385 0.57779042
0.06575974 0.13586326 0.93223219
0.82050530 0.98851262 0.08228674
0.58330986 0.42640741 0.10348288
0.52562635 0.67534321 0.30380490
0.89645970 0.72714798 0.51966717
0.79591161 0.77558711 0.69547616
0.72176982 0.25032206 0.06232476
0.85323865 0.35837059 0.44303613
0.67131241 0.02719914 0.14592705
0.90569902 0.24227111 0.23157998
0.29984443 0.40157762 0.74995616
0.53213358 0.43522786 0.83264233
0.88212924 0.71207948 0.31347396
0.45571061 0.67007723 0.73790653
0.47852944 0.63484882 0.35686423
0.47906549 0.54543747 0.73795332
0.36831254 0.90367265 0.73932450
0.86684882 0.86457459 0.70606137
0.04326122 0.02488279 0.72755376
0.58597058 0.13478756 0.95059866
0.14636599 0.41119186 0.89146359
0.50963718 0.61344254 0.40179152
0.32047002 0.57299396 0.91660758
0.05972616 0.31125693 0.47798573
0.70708606 0.76637845 0.51506606
0.83379562 0.13307796 0.59560097
0.99632867 0.56851459 0.28389362
0.13399869 0.83528420 0.76137624
0.14501398 0.49649936 0.47818157
0.00241525 0.95589696 0.47184129
0.22439751 0.14990950 0.37952403
0.25702173 0.21121754 0.17311560
0.23809002 0.27094907 0.65349466
position of ions in cartesian coordinates (Angst):
3.72565653 0.89376340 3.84166052
1.80726711 13.80770115 6.26166501
0.50392346 2.67149287 10.10284262
6.28761416 19.43722250 0.89176280
4.46996179 8.38449154 1.12147088
4.02792728 13.27934107 3.29241269
6.86966033 14.29798345 5.63176823
6.09915026 15.25044690 7.53705597
5.53099431 4.92210770 0.67542963
6.53845310 7.04667675 4.80129773
5.14433413 0.53481941 1.58144938
6.94046216 4.76380106 2.50969245
2.29773785 7.89626090 8.12746989
4.07779284 8.55792893 9.02356142
6.75984458 14.00169002 3.39719881
3.49215598 13.17579558 7.99688492
3.66701895 12.48309583 3.86743045
3.67112676 10.72499152 7.99739200
2.82241583 17.76900568 8.01225183
6.64274919 17.00021662 7.65177064
0.33151505 0.48927279 7.88468926
4.49035115 2.65034127 10.30188483
1.12161722 8.08530666 9.66102271
3.90540067 12.06218201 4.35431917
2.45579381 11.26683753 9.93351466
0.45768754 6.12027614 5.18005563
5.41847119 15.06937610 5.58190481
6.38945922 2.61672524 6.45468257
7.63496623 11.17875923 3.07662897
1.02684536 16.42427675 8.25123227
1.11125663 9.76271657 5.18217800
0.01850830 18.79589751 5.11346674
1.71958056 2.94768549 4.11300059
1.96958322 4.15319161 1.87609877
1.82450763 5.32769866 7.08209154
--------------------------------------------------------------------------------------------------------
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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. 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 1363
Maximum index for augmentation-charges 1049 (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) : 0.7266298E+03 (-0.3811816E+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 = -1584.84017517
-Hartree energ DENC = -1562.49299591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.23695963
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00530454
eigenvalues EBANDS = -172.05113102
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.62982402 eV
energy without entropy = 726.63512856 energy(sigma->0) = 726.63159220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5629115E+03 (-0.5418510E+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 = -1584.84017517
-Hartree energ DENC = -1562.49299591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.23695963
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01034850
eigenvalues EBANDS = -734.97833283
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 163.71827525 eV
energy without entropy = 163.70792676 energy(sigma->0) = 163.71482575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1062939E+03 (-0.1023659E+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 = -1584.84017517
-Hartree energ DENC = -1562.49299591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.23695963
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02379854
eigenvalues EBANDS = -841.28563868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 57.42441944 eV
energy without entropy = 57.40062090 energy(sigma->0) = 57.41648660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.9689946E+01 (-0.9568163E+01)
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 = -1584.84017517
-Hartree energ DENC = -1562.49299591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.23695963
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03072406
eigenvalues EBANDS = -850.98251053
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.73447312 eV
energy without entropy = 47.70374906 energy(sigma->0) = 47.72423177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3069820E+00 (-0.3057155E+00)
number of electron 136.0000054 magnetization 0.0987803
augmentation part -8.2489810 magnetization 0.0491481
Broyden mixing:
rms(total) = 0.67563E+02 rms(broyden)= 0.67563E+02
rms(prec ) = 0.67629E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1562.49299591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.23695963
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03028434
eigenvalues EBANDS = -851.28905276
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.42749116 eV
energy without entropy = 47.39720682 energy(sigma->0) = 47.41739638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.1299557E+02 (-0.6434293E+02)
number of electron 135.9999997 magnetization 0.1501805
augmentation part -8.3755994 magnetization -0.3690750
Broyden mixing:
rms(total) = 0.12379E+02 rms(broyden)= 0.12379E+02
rms(prec ) = 0.13078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1766.72870466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.97715932
PAW double counting = 390051.99907510 -389494.94278477
entropy T*S EENTRO = 0.01540706
eigenvalues EBANDS = -638.19038564
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.42306030 eV
energy without entropy = 60.40765324 energy(sigma->0) = 60.41792462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.2185325E+02 (-0.6187613E+02)
number of electron 136.0000065 magnetization 0.1395829
augmentation part -7.4198666 magnetization 0.2347933
Broyden mixing:
rms(total) = 0.14142E+02 rms(broyden)= 0.14142E+02
rms(prec ) = 0.15143E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
0.9803 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1606.37801468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.10405429
PAW double counting = 283722.30072768 -283164.37279423
entropy T*S EENTRO = 0.00571630
eigenvalues EBANDS = -817.12938164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.56981168 eV
energy without entropy = 38.56409538 energy(sigma->0) = 38.56790624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5551841E+02 (-0.2627814E+02)
number of electron 136.0000060 magnetization 0.1390325
augmentation part -7.3753876 magnetization 0.0164985
Broyden mixing:
rms(total) = 0.12449E+02 rms(broyden)= 0.12449E+02
rms(prec ) = 0.12522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5508
1.0872 0.4488 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1659.05296993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.53850924
PAW double counting = 332221.96229314 -331664.56605644
entropy T*S EENTRO = -0.03107260
eigenvalues EBANDS = -709.93307808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.08821938 eV
energy without entropy = 94.11929198 energy(sigma->0) = 94.09857691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1093515E+01 (-0.5278780E+01)
number of electron 136.0000057 magnetization 0.1344173
augmentation part -7.5576733 magnetization 0.0084053
Broyden mixing:
rms(total) = 0.11044E+02 rms(broyden)= 0.11044E+02
rms(prec ) = 0.11147E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5435
1.0586 0.5142 0.3005 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1670.89818388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.88051651
PAW double counting = 348995.95969503 -348438.80696757
entropy T*S EENTRO = 0.00535653
eigenvalues EBANDS = -699.63229207
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.99470406 eV
energy without entropy = 92.98934753 energy(sigma->0) = 92.99291855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3741411E+00 (-0.5684349E+00)
number of electron 136.0000057 magnetization 0.1336745
augmentation part -7.5638724 magnetization 0.0290446
Broyden mixing:
rms(total) = 0.11469E+02 rms(broyden)= 0.11469E+02
rms(prec ) = 0.11605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4407
1.0582 0.5145 0.3013 0.3013 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1677.32771902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.56215412
PAW double counting = 338234.46104514 -337677.40258270
entropy T*S EENTRO = 0.00859879
eigenvalues EBANDS = -693.80423763
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.62056298 eV
energy without entropy = 92.61196420 energy(sigma->0) = 92.61769672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1756844E+00 (-0.6242634E-01)
number of electron 136.0000056 magnetization 0.1499756
augmentation part -7.5843935 magnetization 0.0517647
Broyden mixing:
rms(total) = 0.11532E+02 rms(broyden)= 0.11532E+02
rms(prec ) = 0.11661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4618
1.0572 0.3234 0.5108 0.3600 0.3600 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1677.50127423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.55423978
PAW double counting = 337399.00917982 -336841.95355818
entropy T*S EENTRO = 0.01075665
eigenvalues EBANDS = -693.46222939
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.79624742 eV
energy without entropy = 92.78549076 energy(sigma->0) = 92.79266186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2459178E+01 (-0.2264245E+00)
number of electron 136.0000055 magnetization 0.1722252
augmentation part -7.6394448 magnetization 0.0633151
Broyden mixing:
rms(total) = 0.11533E+02 rms(broyden)= 0.11533E+02
rms(prec ) = 0.11616E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
1.0979 1.0870 0.5639 0.5639 0.4889 0.2867 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1677.01996609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.40538188
PAW double counting = 357835.56061056 -357278.55375002
entropy T*S EENTRO = -0.01294335
eigenvalues EBANDS = -691.56075583
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.25542590 eV
energy without entropy = 95.26836925 energy(sigma->0) = 95.25974035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3529225E+00 (-0.1645239E+00)
number of electron 136.0000055 magnetization -0.0330882
augmentation part -7.6370746 magnetization -0.1382462
Broyden mixing:
rms(total) = 0.12214E+02 rms(broyden)= 0.12214E+02
rms(prec ) = 0.12320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8101
1.5650 1.5650 1.0464 0.6060 0.6060 0.3788 0.3788 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1676.90506060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.39572958
PAW double counting = 387771.36498976 -387214.39767802
entropy T*S EENTRO = -0.00157419
eigenvalues EBANDS = -692.01005649
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.90250340 eV
energy without entropy = 94.90407758 energy(sigma->0) = 94.90302812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4083900E+01 (-0.6832286E+01)
number of electron 136.0000008 magnetization -0.0402680
augmentation part -8.5799702 magnetization 0.0289130
Broyden mixing:
rms(total) = 0.23139E+02 rms(broyden)= 0.23139E+02
rms(prec ) = 0.23270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
1.5198 1.5198 1.1262 0.5933 0.5933 0.3709 0.3709 0.3595 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1730.79179305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.14685411
PAW double counting = 232449.83414134 -231893.85788909
entropy T*S EENTRO = 0.02887541
eigenvalues EBANDS = -645.49548960
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.81860343 eV
energy without entropy = 90.78972802 energy(sigma->0) = 90.80897829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1325696E+01 (-0.1694527E+01)
number of electron 136.0000013 magnetization -0.0466212
augmentation part -8.4987892 magnetization -0.0302527
Broyden mixing:
rms(total) = 0.28761E+02 rms(broyden)= 0.28761E+02
rms(prec ) = 0.28858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
1.5133 1.5133 1.2998 0.5299 0.5299 0.3927 0.3240 0.3240 0.1984 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1731.52883528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.98680147
PAW double counting = 234337.25643311 -233781.33425221
entropy T*S EENTRO = 0.02321925
eigenvalues EBANDS = -646.18446825
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.49290767 eV
energy without entropy = 89.46968842 energy(sigma->0) = 89.48516792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.3773451E+01 (-0.5826595E+00)
number of electron 136.0000005 magnetization -0.0252071
augmentation part -8.8535386 magnetization 0.2020460
Broyden mixing:
rms(total) = 0.27631E+02 rms(broyden)= 0.27631E+02
rms(prec ) = 0.27800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.4098 1.4098 1.3339 0.4587 0.4587 0.5230 0.5230 0.3874 0.3874 0.3311
0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1736.78175436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.28739612
PAW double counting = 272612.93657376 -272057.29490542
entropy T*S EENTRO = -0.02364405
eigenvalues EBANDS = -645.07702998
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.71945636 eV
energy without entropy = 85.74310041 energy(sigma->0) = 85.72733771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.7130018E+01 (-0.8741664E+00)
number of electron 136.0000045 magnetization -0.0345906
augmentation part -7.8986288 magnetization 0.2294756
Broyden mixing:
rms(total) = 0.24187E+02 rms(broyden)= 0.24187E+02
rms(prec ) = 0.24267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
1.3337 1.3337 1.3268 0.6001 0.6001 0.5641 0.5641 0.3655 0.3655 0.3314
0.2298 0.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1725.45416806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.33380757
PAW double counting = 312781.23092289 -312225.52335820
entropy T*S EENTRO = 0.02640946
eigenvalues EBANDS = -648.34413621
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.84947483 eV
energy without entropy = 92.82306537 energy(sigma->0) = 92.84067168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1203674E+01 (-0.5737376E+00)
number of electron 136.0000003 magnetization -0.0283909
augmentation part -8.7814374 magnetization 0.2522119
Broyden mixing:
rms(total) = 0.20715E+02 rms(broyden)= 0.20715E+02
rms(prec ) = 0.20900E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
1.4178 1.0896 1.0896 1.0971 1.0971 0.5607 0.5607 0.3517 0.3517 0.3196
0.3015 0.3015 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1733.47188028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.94491801
PAW double counting = 360492.44376208 -359936.93680289
entropy T*S EENTRO = -0.00544358
eigenvalues EBANDS = -641.68652857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.64580128 eV
energy without entropy = 91.65124486 energy(sigma->0) = 91.64761581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.9119676E+01 (-0.1038938E+01)
number of electron 136.0000019 magnetization -0.0536945
augmentation part -8.3383245 magnetization 0.5485064
Broyden mixing:
rms(total) = 0.97326E+01 rms(broyden)= 0.97325E+01
rms(prec ) = 0.98697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
1.5125 1.0698 1.0698 1.1657 1.1657 0.5543 0.5543 0.3393 0.3393 0.3468
0.3468 0.3416 0.2569 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1728.57940444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.64360295
PAW double counting = 543724.96789841 -543169.65679904
entropy T*S EENTRO = -0.00207517
eigenvalues EBANDS = -636.56815175
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.76547758 eV
energy without entropy = 100.76755275 energy(sigma->0) = 100.76616931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4563707E+00 (-0.3084084E+00)
number of electron 136.0000016 magnetization -0.1200995
augmentation part -8.4282612 magnetization 0.5467336
Broyden mixing:
rms(total) = 0.64037E+01 rms(broyden)= 0.64036E+01
rms(prec ) = 0.66455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.5371 1.0389 1.0389 1.2608 1.2608 0.5103 0.5103 0.5438 0.5438 0.3720
0.3720 0.3452 0.2908 0.2908 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1729.89675271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.56356055
PAW double counting = 580672.60989237 -580117.36938321
entropy T*S EENTRO = 0.01134512
eigenvalues EBANDS = -635.73004668
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.30910687 eV
energy without entropy = 100.29776175 energy(sigma->0) = 100.30532516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7779371E-01 (-0.1296426E+00)
number of electron 136.0000010 magnetization -0.1879441
augmentation part -8.5673418 magnetization 0.5573043
Broyden mixing:
rms(total) = 0.63598E+01 rms(broyden)= 0.63598E+01
rms(prec ) = 0.66419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
1.6768 1.1255 1.1255 1.2232 1.2232 0.6596 0.6596 0.5758 0.5758 0.3645
0.3645 0.3686 0.3240 0.3240 0.2772 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1735.56026745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.17373017
PAW double counting = 594517.79017521 -593962.74557744
entropy T*S EENTRO = 0.01083744
eigenvalues EBANDS = -630.18214953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.38690058 eV
energy without entropy = 100.37606314 energy(sigma->0) = 100.38328810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6554591E+00 (-0.8720480E-01)
number of electron 136.0000008 magnetization -0.3228088
augmentation part -8.5982527 magnetization 0.5590859
Broyden mixing:
rms(total) = 0.55338E+01 rms(broyden)= 0.55338E+01
rms(prec ) = 0.58384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
2.1390 1.2010 1.2010 1.0425 1.0425 1.0546 1.0546 0.5496 0.5496 0.4032
0.4032 0.4299 0.4299 0.3984 0.3032 0.2898 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1584.84017517
-Hartree energ DENC = -1736.55030267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.07713023
PAW double counting = 631679.40477438 -631124.50989288
entropy T*S EENTRO = 0.00426373
eigenvalues EBANDS = -628.47696521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.04235965 eV
energy without entropy = 101.03809592 energy(sigma->0) = 101.04093841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
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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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