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 2024.09.04 12:44:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
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 = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.662 0.591 0.047- 6 1.64 13 2.20
2 0.732 0.187 0.032- 34 1.44 7 1.87 16 2.06 24 2.63
3 0.694 0.404 0.105- 19 1.26 13 1.77 24 1.85
4 0.143 0.312 0.204- 18 0.39 17 2.13 20 2.15
5 0.624 0.775 0.358- 22 2.00
6 0.475 0.627 0.079- 1 1.64
7 0.965 0.190 0.083- 23 1.55 2 1.87
8 0.028 0.476 0.321- 29 1.51
9 0.925 0.722 0.879-
10 0.421 0.018 0.673- 12 2.48
11 0.944 0.683 0.358-
12 0.738 0.994 0.664- 14 2.31 10 2.48
13 0.609 0.488 0.114- 19 1.71 3 1.77 1 2.20
14 0.031 0.020 0.650- 28 1.41 12 2.31
15 0.555 0.225 0.471-
16 0.571 0.205 0.883- 2 2.06
17 0.088 0.373 0.047- 4 2.13 18 2.31
18 0.169 0.296 0.196- 4 0.39 20 1.83 17 2.31
19 0.566 0.415 0.034- 3 1.26 13 1.71 24 2.33
20 0.316 0.259 0.081- 18 1.83 4 2.15 23 2.39
21 0.959 0.333 0.728-
22 0.439 0.813 0.247- 35 0.92 5 2.00
23 0.057 0.225 0.973- 7 1.55 20 2.39
24 0.748 0.320 0.038- 3 1.85 34 1.96 19 2.33 2 2.63
25 0.229 0.866 0.663- 28 2.35
26 0.936 0.174 0.682-
27 0.199 0.949 0.206- 32 1.76
28 0.112 0.967 0.583- 14 1.41 25 2.35 32 2.61
29 0.925 0.527 0.397- 8 1.51
30 0.246 0.448 0.683-
31 0.528 0.105 0.346-
32 0.189 0.924 0.362- 27 1.76 28 2.61
33 0.326 0.532 0.535-
34 0.662 0.237 0.115- 2 1.44 24 1.96
35 0.404 0.769 0.261- 22 0.92
36 0.978 0.363 0.455-
-----------------------------------------------------------------------------
| |
| 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)
0.662460800 0.591310680 0.047294050
0.731962640 0.186646370 0.031658950
0.694173910 0.404239430 0.104737330
0.142866420 0.311997960 0.203834320
0.623582610 0.774962710 0.358031930
0.474993880 0.627015970 0.079336000
0.965171090 0.189788690 0.082965480
0.028410820 0.476485230 0.320717380
0.925072150 0.722074660 0.878500700
0.420740790 0.018195800 0.673302500
0.943890770 0.683270190 0.357547760
0.737528610 0.993863710 0.663650570
0.608970860 0.487845860 0.114265260
0.030539310 0.019972660 0.650082140
0.555317800 0.225352690 0.471285180
0.570578440 0.204996490 0.883097550
0.088121650 0.372916120 0.046501610
0.169361130 0.295561490 0.196228240
0.565626970 0.415035280 0.034278610
0.315560770 0.258783800 0.080891050
0.958693300 0.332615880 0.728279140
0.439230820 0.812790920 0.247027740
0.057110840 0.225261070 0.973483780
0.748083510 0.320250110 0.038299550
0.228689100 0.866156150 0.662801670
0.935799790 0.174145390 0.681776130
0.198730720 0.949487170 0.206420220
0.112472510 0.967376470 0.583061800
0.924952010 0.526764640 0.396530890
0.246134020 0.448206720 0.683139870
0.527953720 0.105427980 0.346401050
0.189493440 0.923967570 0.362386490
0.325664130 0.531887670 0.535095770
0.661553410 0.236559470 0.114637240
0.403904250 0.768857930 0.261139120
0.977666750 0.363477070 0.454679260
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
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 2 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 = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 37
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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.66246080 0.59131068 0.04729405
0.73196264 0.18664637 0.03165895
0.69417391 0.40423943 0.10473733
0.14286642 0.31199796 0.20383432
0.62358261 0.77496271 0.35803193
0.47499388 0.62701597 0.07933600
0.96517109 0.18978869 0.08296548
0.02841082 0.47648523 0.32071738
0.92507215 0.72207466 0.87850070
0.42074079 0.01819580 0.67330250
0.94389077 0.68327019 0.35754776
0.73752861 0.99386371 0.66365057
0.60897086 0.48784586 0.11426526
0.03053931 0.01997266 0.65008214
0.55531780 0.22535269 0.47128518
0.57057844 0.20499649 0.88309755
0.08812165 0.37291612 0.04650161
0.16936113 0.29556149 0.19622824
0.56562697 0.41503528 0.03427861
0.31556077 0.25878380 0.08089105
0.95869330 0.33261588 0.72827914
0.43923082 0.81279092 0.24702774
0.05711084 0.22526107 0.97348378
0.74808351 0.32025011 0.03829955
0.22868910 0.86615615 0.66280167
0.93579979 0.17414539 0.68177613
0.19873072 0.94948717 0.20642022
0.11247251 0.96737647 0.58306180
0.92495201 0.52676464 0.39653089
0.24613402 0.44820672 0.68313987
0.52795372 0.10542798 0.34640105
0.18949344 0.92396757 0.36238649
0.32566413 0.53188767 0.53509577
0.66155341 0.23655947 0.11463724
0.40390425 0.76885793 0.26113912
0.97766675 0.36347707 0.45467926
position of ions in cartesian coordinates (Angst):
5.07650336 11.62700103 0.51253792
5.60910291 3.67004624 0.34309627
5.31952409 7.94860034 1.13506568
1.09479966 6.13484709 2.20900552
4.77857590 15.23816926 3.88008511
3.63992560 12.32907772 0.85978486
7.39620258 3.73183399 0.89911848
0.21771495 9.36917673 3.47569763
7.08892039 14.19822625 9.52054050
3.22417875 0.35778583 7.29675425
7.23312936 13.43521007 3.87483804
5.65175549 19.54244152 7.19215378
4.66660460 9.59256193 1.23832233
0.23402579 0.39272441 7.04510917
4.25545583 4.43113248 5.10744003
4.37239964 4.03086648 9.57035775
0.67528502 7.33268696 0.50395004
1.29783128 5.81165513 2.12657646
4.33445603 8.16088021 0.37148621
2.41817374 5.08849174 0.87663734
7.34656263 6.54025931 7.89255039
3.36586970 15.98198914 2.67710385
0.43764608 4.42933095 10.54989683
5.73263875 6.29710994 0.41506218
1.75246744 17.03131499 7.18295403
7.17112737 3.42423822 7.38858518
1.52289338 18.66986117 2.23702959
0.86188809 19.02162027 6.31879232
7.08799975 10.35782579 4.29730835
1.88614961 8.81313356 7.40336439
4.04576215 2.07304091 3.75403824
1.45210718 18.16806673 3.92727661
2.49559679 10.45856044 5.79897198
5.06954994 4.65149251 1.24235358
3.09515866 15.11813036 2.83003254
7.49195807 7.14708598 4.92747736
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 396822. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3292. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1476 (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 : 3456
total energy-change (2. order) : 0.1101034E+04 (-0.4113386E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3187.30662373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45641619
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00980581
eigenvalues EBANDS = -251.14291072
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1101.03441120 eV
energy without entropy = 1101.04421700 energy(sigma->0) = 1101.03767980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.6804768E+03 (-0.6354232E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3187.30662373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45641619
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00186872
eigenvalues EBANDS = -931.63136257
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.55763387 eV
energy without entropy = 420.55576515 energy(sigma->0) = 420.55701096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5598
total energy-change (2. order) :-0.1379263E+03 (-0.1320458E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3187.30662373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45641619
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.02795424
eigenvalues EBANDS = -1069.58372039
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.63136157 eV
energy without entropy = 282.60340733 energy(sigma->0) = 282.62204349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4950
total energy-change (2. order) :-0.1067440E+02 (-0.1057040E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3187.30662373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45641619
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.02857398
eigenvalues EBANDS = -1080.25874241
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 271.95695929 eV
energy without entropy = 271.92838531 energy(sigma->0) = 271.94743463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5013
total energy-change (2. order) :-0.3623989E+00 (-0.3618051E+00)
number of electron 141.9999963 magnetization 31.9003646
augmentation part -7.6032547 magnetization 23.4537388
Broyden mixing:
rms(total) = 0.10641E+03 rms(broyden)= 0.10641E+03
rms(prec ) = 0.10647E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3187.30662373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45641619
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.02772921
eigenvalues EBANDS = -1080.62029655
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 271.59456038 eV
energy without entropy = 271.56683117 energy(sigma->0) = 271.58531731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5949
total energy-change (2. order) : 0.3910618E+02 (-0.5129263E+02)
number of electron 141.9999940 magnetization 29.4091882
augmentation part -8.0240931 magnetization 17.4749910
Broyden mixing:
rms(total) = 0.20873E+02 rms(broyden)= 0.20872E+02
rms(prec ) = 0.21605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
0.8425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3516.41758564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.26524117
PAW double counting = 1082015.48060714 -1081461.85543607
entropy T*S EENTRO = 0.01672706
eigenvalues EBANDS = -737.63211288
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.70073829 eV
energy without entropy = 310.68401123 energy(sigma->0) = 310.69516261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4986
total energy-change (2. order) :-0.6358871E+02 (-0.5587302E+02)
number of electron 141.9999971 magnetization 27.5955192
augmentation part -6.6808720 magnetization 18.2932884
Broyden mixing:
rms(total) = 0.34231E+02 rms(broyden)= 0.34231E+02
rms(prec ) = 0.34980E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
1.0968 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3256.86215946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.21005510
PAW double counting = 740389.77140946 -739836.12103622
entropy T*S EENTRO = -0.05196410
eigenvalues EBANDS = -1056.78794515
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.11202928 eV
energy without entropy = 247.16399337 energy(sigma->0) = 247.12935064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4887
total energy-change (2. order) : 0.1157794E+03 (-0.2600674E+02)
number of electron 141.9999971 magnetization 27.0158905
augmentation part -6.7446825 magnetization 15.4362638
Broyden mixing:
rms(total) = 0.22540E+02 rms(broyden)= 0.22540E+02
rms(prec ) = 0.22594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5812
1.1989 0.4157 0.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3375.67758255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.75439958
PAW double counting = 974195.79145487 -973642.78022394
entropy T*S EENTRO = 0.00982701
eigenvalues EBANDS = -824.07147168
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.89138399 eV
energy without entropy = 362.88155698 energy(sigma->0) = 362.88810832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.1012678E+01 (-0.5504149E+01)
number of electron 141.9999968 magnetization 26.6717146
augmentation part -7.0384073 magnetization 14.5654617
Broyden mixing:
rms(total) = 0.20058E+02 rms(broyden)= 0.20058E+02
rms(prec ) = 0.20112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5020
1.2137 0.4276 0.1833 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3392.45034899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.58944550
PAW double counting = 1031684.76136704 -1031132.02494095
entropy T*S EENTRO = -0.00360106
eigenvalues EBANDS = -808.18810422
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.87870617 eV
energy without entropy = 361.88230723 energy(sigma->0) = 361.87990653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4518
total energy-change (2. order) : 0.7222281E-01 (-0.3997204E+00)
number of electron 141.9999968 magnetization 24.9017513
augmentation part -7.0406959 magnetization 12.6212184
Broyden mixing:
rms(total) = 0.18491E+02 rms(broyden)= 0.18491E+02
rms(prec ) = 0.18555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
1.3118 0.6904 0.6904 0.4275 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3404.16587880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.91719495
PAW double counting = 1059045.20090853 -1058492.76161980
entropy T*S EENTRO = -0.00365609
eigenvalues EBANDS = -795.77540975
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.95092898 eV
energy without entropy = 361.95458507 energy(sigma->0) = 361.95214768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) : 0.6794068E+01 (-0.2032608E+01)
number of electron 141.9999966 magnetization 24.8472280
augmentation part -7.0830507 magnetization 10.3015381
Broyden mixing:
rms(total) = 0.12846E+02 rms(broyden)= 0.12846E+02
rms(prec ) = 0.12935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
1.3463 0.7306 0.7306 0.4566 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3456.77403614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.38093068
PAW double counting = 1182730.13507979 -1182178.68122068
entropy T*S EENTRO = 0.02585293
eigenvalues EBANDS = -734.95352774
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.74499733 eV
energy without entropy = 368.71914440 energy(sigma->0) = 368.73637969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.9659833E-02 (-0.3345421E+00)
number of electron 141.9999966 magnetization 24.0542845
augmentation part -7.1403512 magnetization 9.4661049
Broyden mixing:
rms(total) = 0.11151E+02 rms(broyden)= 0.11151E+02
rms(prec ) = 0.11244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
1.1037 0.9852 0.9852 0.4712 0.3292 0.3292 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3456.85101929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.54504366
PAW double counting = 1185898.98856162 -1185347.55724088
entropy T*S EENTRO = 0.02787889
eigenvalues EBANDS = -734.70157904
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.73533749 eV
energy without entropy = 368.70745860 energy(sigma->0) = 368.72604453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) :-0.6604007E+00 (-0.9358971E+00)
number of electron 141.9999964 magnetization 23.2800535
augmentation part -7.1678700 magnetization 10.2903982
Broyden mixing:
rms(total) = 0.13266E+02 rms(broyden)= 0.13266E+02
rms(prec ) = 0.13283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.2351 1.2351 1.0271 0.4397 0.4397 0.4480 0.2161 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3457.83334029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.63065970
PAW double counting = 1150723.50716424 -1150172.16982983
entropy T*S EENTRO = -0.02720562
eigenvalues EBANDS = -731.14497182
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.07493683 eV
energy without entropy = 368.10214245 energy(sigma->0) = 368.08400537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) :-0.1447755E+01 (-0.7257980E+00)
number of electron 141.9999961 magnetization 23.3146195
augmentation part -7.2118673 magnetization 9.4583969
Broyden mixing:
rms(total) = 0.15143E+02 rms(broyden)= 0.15143E+02
rms(prec ) = 0.15160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
1.2189 1.2189 1.0049 0.4518 0.4518 0.4429 0.2169 0.2169 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3470.68446621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.34381766
PAW double counting = 1158743.54768759 -1158192.28984767
entropy T*S EENTRO = -0.04873619
eigenvalues EBANDS = -718.92741752
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.62718221 eV
energy without entropy = 366.67591840 energy(sigma->0) = 366.64342761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4707
total energy-change (2. order) : 0.7649507E-01 (-0.4624319E-01)
number of electron 141.9999960 magnetization 22.3583190
augmentation part -7.2329088 magnetization 8.4500993
Broyden mixing:
rms(total) = 0.15105E+02 rms(broyden)= 0.15105E+02
rms(prec ) = 0.15123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
1.3054 1.3054 0.9585 0.4507 0.4507 0.4279 0.2189 0.2189 0.2646 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3471.18091718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.25428946
PAW double counting = 1157260.30290031 -1156709.04563460
entropy T*S EENTRO = -0.04728512
eigenvalues EBANDS = -718.44487652
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.70367728 eV
energy without entropy = 366.75096240 energy(sigma->0) = 366.71943899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.3175574E+01 (-0.3344615E+00)
number of electron 141.9999951 magnetization 22.2652826
augmentation part -7.8148482 magnetization 8.8384233
Broyden mixing:
rms(total) = 0.14980E+02 rms(broyden)= 0.14980E+02
rms(prec ) = 0.15024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5746
1.2627 1.2627 0.9982 0.4311 0.4311 0.4410 0.4606 0.4606 0.2100 0.2100
0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3479.82428892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.85448860
PAW double counting = 1190810.73202661 -1190259.72512533
entropy T*S EENTRO = -0.01187655
eigenvalues EBANDS = -712.16192329
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.52810378 eV
energy without entropy = 363.53998033 energy(sigma->0) = 363.53206263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) : 0.4790969E+00 (-0.1180902E+00)
number of electron 141.9999953 magnetization 21.5418692
augmentation part -7.6240887 magnetization 8.0969818
Broyden mixing:
rms(total) = 0.15644E+02 rms(broyden)= 0.15644E+02
rms(prec ) = 0.15669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5672
1.2702 1.2702 1.0415 0.5767 0.5767 0.4629 0.4629 0.4357 0.1977 0.1977
0.1572 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 21.91641106
-Hartree energ DENC = -3478.79499263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.95169290
PAW double counting = 1198373.76003512 -1197822.77346168
entropy T*S EENTRO = 0.00188759
eigenvalues EBANDS = -712.60835470
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.00720066 eV
energy without entropy = 364.00531306 energy(sigma->0) = 364.00657146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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