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 2024.08.17 11:44:43
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.697 0.456 0.593- 3 1.03 2 1.06
2 0.721 0.458 0.656- 1 1.06
3 0.738 0.449 0.550- 1 1.03
4 0.151 0.517 0.367- 25 1.10
5 0.207 0.610 0.368- 25 1.10
6 0.221 0.520 0.293- 25 1.10
7 0.110 0.549 0.657- 26 1.10
8 0.150 0.637 0.598- 26 1.10
9 0.106 0.552 0.539- 26 1.10
10 0.420 0.430 0.294- 27 1.10
11 0.419 0.340 0.373- 27 1.10
12 0.346 0.409 0.359- 27 1.10
13 0.531 0.278 0.573- 28 1.10
14 0.532 0.350 0.480- 28 1.09
15 0.566 0.392 0.582- 28 1.13
16 0.247 0.690 0.505- 29 1.10
17 0.305 0.667 0.591- 29 1.10
18 0.330 0.655 0.478- 29 1.10
19 0.441 0.619 0.559- 30 1.10
20 0.450 0.556 0.659- 30 1.10
21 0.513 0.551 0.575- 30 1.10
22 0.325 0.445 0.641- 24 1.10
23 0.310 0.378 0.547- 24 1.10
24 0.327 0.445 0.568- 23 1.10 22 1.10 32 1.87 31 1.88
25 0.204 0.537 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.139 0.565 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.401 0.409 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.526 0.347 0.552- 14 1.09 13 1.10 15 1.13 36 1.45
29 0.288 0.645 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.459 0.555 0.586- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.417 0.457 0.535- 35 1.67 36 1.67 30 1.86 24 1.88
32 0.262 0.525 0.526- 33 1.66 34 1.66 24 1.87 29 1.88
33 0.244 0.491 0.423- 25 1.42 32 1.66
34 0.198 0.513 0.595- 26 1.42 32 1.66
35 0.426 0.470 0.425- 27 1.43 31 1.67
36 0.456 0.366 0.570- 28 1.45 31 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.697298890 0.455713240 0.592522880
0.720687820 0.458211990 0.655625620
0.737606940 0.449284730 0.550380940
0.151065090 0.517142420 0.367063740
0.207208010 0.610336560 0.367961800
0.221015650 0.519801350 0.292970010
0.110429350 0.548833810 0.657478590
0.150103240 0.637493520 0.598187130
0.106498140 0.551716390 0.538559830
0.419763720 0.430164490 0.294399540
0.419016890 0.340143910 0.372561500
0.346092590 0.408873950 0.359072270
0.530566610 0.277595880 0.573081250
0.532449810 0.349999940 0.479853560
0.565545180 0.391636370 0.582168040
0.247299260 0.689914730 0.504571030
0.304876880 0.666579510 0.591307590
0.329817210 0.655496390 0.477871200
0.441078120 0.618566610 0.558541680
0.450486310 0.555775830 0.658781740
0.513316110 0.551168210 0.574984430
0.324614570 0.445498380 0.641313410
0.309615230 0.377643380 0.547478890
0.326698060 0.444660950 0.567734780
0.203940450 0.537191180 0.360576260
0.138746100 0.565415270 0.596772210
0.401297060 0.408781160 0.360104880
0.526106510 0.347340660 0.552151600
0.288199680 0.645117180 0.524737290
0.458988890 0.555209630 0.586219300
0.416821610 0.457101860 0.534801770
0.262286330 0.524816830 0.526494510
0.244490460 0.491276020 0.423448460
0.197718680 0.512503720 0.595368020
0.426242080 0.469777900 0.425102440
0.456268540 0.365542980 0.569661400
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: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
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 = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -0.00050
ROPT = -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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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 36
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.69729889 0.45571324 0.59252288
0.72068782 0.45821199 0.65562562
0.73760694 0.44928473 0.55038094
0.15106509 0.51714242 0.36706374
0.20720801 0.61033656 0.36796180
0.22101565 0.51980135 0.29297001
0.11042935 0.54883381 0.65747859
0.15010324 0.63749352 0.59818713
0.10649814 0.55171639 0.53855983
0.41976372 0.43016449 0.29439954
0.41901689 0.34014391 0.37256150
0.34609259 0.40887395 0.35907227
0.53056661 0.27759588 0.57308125
0.53244981 0.34999994 0.47985356
0.56554518 0.39163637 0.58216804
0.24729926 0.68991473 0.50457103
0.30487688 0.66657951 0.59130759
0.32981721 0.65549639 0.47787120
0.44107812 0.61856661 0.55854168
0.45048631 0.55577583 0.65878174
0.51331611 0.55116821 0.57498443
0.32461457 0.44549838 0.64131341
0.30961523 0.37764338 0.54747889
0.32669806 0.44466095 0.56773478
0.20394045 0.53719118 0.36057626
0.13874610 0.56541527 0.59677221
0.40129706 0.40878116 0.36010488
0.52610651 0.34734066 0.55215160
0.28819968 0.64511718 0.52473729
0.45898889 0.55520963 0.58621930
0.41682161 0.45710186 0.53480177
0.26228633 0.52481683 0.52649451
0.24449046 0.49127602 0.42344846
0.19771868 0.51250372 0.59536802
0.42624208 0.46977790 0.42510244
0.45626854 0.36554298 0.56966140
position of ions in cartesian coordinates (Angst):
13.94597780 6.83569860 8.88784320
14.41375640 6.87317985 9.83438430
14.75213880 6.73927095 8.25571410
3.02130180 7.75713630 5.50595610
4.14416020 9.15504840 5.51942700
4.42031300 7.79702025 4.39455015
2.20858700 8.23250715 9.86217885
3.00206480 9.56240280 8.97280695
2.12996280 8.27574585 8.07839745
8.39527440 6.45246735 4.41599310
8.38033780 5.10215865 5.58842250
6.92185180 6.13310925 5.38608405
10.61133220 4.16393820 8.59621875
10.64899620 5.24999910 7.19780340
11.31090360 5.87454555 8.73252060
4.94598520 10.34872095 7.56856545
6.09753760 9.99869265 8.86961385
6.59634420 9.83244585 7.16806800
8.82156240 9.27849915 8.37812520
9.00972620 8.33663745 9.88172610
10.26632220 8.26752315 8.62476645
6.49229140 6.68247570 9.61970115
6.19230460 5.66465070 8.21218335
6.53396120 6.66991425 8.51602170
4.07880900 8.05786770 5.40864390
2.77492200 8.48122905 8.95158315
8.02594120 6.13171740 5.40157320
10.52213020 5.21010990 8.28227400
5.76399360 9.67675770 7.87105935
9.17977780 8.32814445 8.79328950
8.33643220 6.85652790 8.02202655
5.24572660 7.87225245 7.89741765
4.88980920 7.36914030 6.35172690
3.95437360 7.68755580 8.93052030
8.52484160 7.04666850 6.37653660
9.12537080 5.48314470 8.54492100
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 541227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2533
Maximum index for augmentation-charges 2262 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6878975E+03 (-0.2067893E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8270.28143740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.97258174
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00977783
eigenvalues EBANDS = -542.50633850
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.89752098 eV
energy without entropy = 687.88774316 energy(sigma->0) = 687.89426171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5846262E+03 (-0.5266042E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8270.28143740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.97258174
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01269966
eigenvalues EBANDS = -1127.11006620
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.27131579 eV
energy without entropy = 103.28401545 energy(sigma->0) = 103.27554901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2495733E+03 (-0.2470849E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8270.28143740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.97258174
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02560364
eigenvalues EBANDS = -1376.72168863
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.30200334 eV
energy without entropy = -146.32760698 energy(sigma->0) = -146.31053788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2276490E+02 (-0.2265061E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8270.28143740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.97258174
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01673400
eigenvalues EBANDS = -1399.47772166
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.06690600 eV
energy without entropy = -169.08364000 energy(sigma->0) = -169.07248400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4951379E+00 (-0.4939636E+00)
number of electron 86.9999935 magnetization 30.9695107
augmentation part 4.2558031 magnetization 30.1112977
Broyden mixing:
rms(total) = 0.41772E+01 rms(broyden)= 0.41743E+01
rms(prec ) = 0.43491E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8270.28143740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.97258174
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01723484
eigenvalues EBANDS = -1399.97336041
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.56204392 eV
energy without entropy = -169.57927876 energy(sigma->0) = -169.56778887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9951264E+02 (-0.2437299E+02)
number of electron 86.9999935 magnetization 26.4506456
augmentation part 3.8558661 magnetization 25.1422941
Broyden mixing:
rms(total) = 0.20314E+01 rms(broyden)= 0.20303E+01
rms(prec ) = 0.21158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8472.69980740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.01914464
PAW double counting = 4228.95255157 -4208.46643636
entropy T*S EENTRO = 0.01585047
eigenvalues EBANDS = -1192.84328166
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.04940223 eV
energy without entropy = -70.06525269 energy(sigma->0) = -70.05468572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4983304E+02 (-0.3980803E+01)
number of electron 86.9999936 magnetization 22.4391920
augmentation part 3.5819216 magnetization 21.1984038
Broyden mixing:
rms(total) = 0.12857E+01 rms(broyden)= 0.12854E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
1.0510 0.7826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8578.49976109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.44420223
PAW double counting = 5730.30441115 -5710.56008342
entropy T*S EENTRO = 0.01652956
eigenvalues EBANDS = -1100.56032216
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.88244720 eV
energy without entropy = -119.89897676 energy(sigma->0) = -119.88795705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1519041E+02 (-0.6670211E+00)
number of electron 86.9999936 magnetization 16.8727069
augmentation part 3.5641230 magnetization 15.7074502
Broyden mixing:
rms(total) = 0.82424E+00 rms(broyden)= 0.82416E+00
rms(prec ) = 0.84828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.7208 1.1230 0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8619.14529548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.55251989
PAW double counting = 6636.41944303 -6616.55627120
entropy T*S EENTRO = 0.01963486
eigenvalues EBANDS = -1066.33546149
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.07285387 eV
energy without entropy = -135.09248873 energy(sigma->0) = -135.07939882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2952594E+02 (-0.1303910E+01)
number of electron 86.9999937 magnetization 13.7422150
augmentation part 3.5794252 magnetization 12.6425116
Broyden mixing:
rms(total) = 0.40929E+00 rms(broyden)= 0.40912E+00
rms(prec ) = 0.41982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
2.2073 1.3187 0.7605 0.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8656.39847507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.75399886
PAW double counting = 7453.32277869 -7433.28370511
entropy T*S EENTRO = 0.02716826
eigenvalues EBANDS = -1037.99314033
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.59879818 eV
energy without entropy = -164.62596644 energy(sigma->0) = -164.60785427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1183052E+02 (-0.5716041E+00)
number of electron 86.9999938 magnetization 10.1718188
augmentation part 3.5527519 magnetization 9.0814042
Broyden mixing:
rms(total) = 0.31146E+00 rms(broyden)= 0.31133E+00
rms(prec ) = 0.32068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
1.9335 1.9335 0.8451 0.8451 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8670.77857942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.97038331
PAW double counting = 7602.90965759 -7582.82030851
entropy T*S EENTRO = 0.03482700
eigenvalues EBANDS = -1027.71787227
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.42931578 eV
energy without entropy = -176.46414278 energy(sigma->0) = -176.44092478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7524613E+01 (-0.3813603E+00)
number of electron 86.9999937 magnetization 6.6464412
augmentation part 3.5283648 magnetization 5.6200102
Broyden mixing:
rms(total) = 0.21419E+00 rms(broyden)= 0.21405E+00
rms(prec ) = 0.22061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3639
2.4404 2.4404 1.1027 0.8849 0.7056 0.6096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8672.75383348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.12734610
PAW double counting = 7497.50439903 -7477.33656807
entropy T*S EENTRO = 0.02982662
eigenvalues EBANDS = -1027.49767586
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.95392913 eV
energy without entropy = -183.98375575 energy(sigma->0) = -183.96387134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4099014E+01 (-0.1968847E+00)
number of electron 86.9999938 magnetization 5.0172927
augmentation part 3.5204133 magnetization 4.0468730
Broyden mixing:
rms(total) = 0.13981E+00 rms(broyden)= 0.13972E+00
rms(prec ) = 0.14406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
3.2227 2.4347 1.2618 0.7627 0.6848 0.6592 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8674.86360685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.74127600
PAW double counting = 7425.61057071 -7405.36595750
entropy T*S EENTRO = 0.03197818
eigenvalues EBANDS = -1026.17978007
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.05294301 eV
energy without entropy = -188.08492119 energy(sigma->0) = -188.06360241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1155731E+01 (-0.3024760E-01)
number of electron 86.9999938 magnetization 3.5887232
augmentation part 3.5203104 magnetization 2.6031366
Broyden mixing:
rms(total) = 0.94412E-01 rms(broyden)= 0.94328E-01
rms(prec ) = 0.98715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
4.1518 2.3003 1.3297 0.8216 0.8216 0.8937 0.6198 0.7542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8676.26670611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.72509373
PAW double counting = 7396.75095754 -7376.49553626
entropy T*S EENTRO = 0.03550502
eigenvalues EBANDS = -1024.93056417
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.20867373 eV
energy without entropy = -189.24417875 energy(sigma->0) = -189.22050874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.9579809E+00 (-0.1943038E-01)
number of electron 86.9999937 magnetization 2.6819115
augmentation part 3.5245932 magnetization 1.7299194
Broyden mixing:
rms(total) = 0.73205E-01 rms(broyden)= 0.73086E-01
rms(prec ) = 0.77992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
4.7842 2.1553 1.7275 1.0563 0.9057 0.7178 0.6158 0.6528 0.6528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8676.63727962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.76738245
PAW double counting = 7361.47435748 -7341.21945912
entropy T*S EENTRO = 0.03512001
eigenvalues EBANDS = -1024.55935239
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.16665468 eV
energy without entropy = -190.20177468 energy(sigma->0) = -190.17836134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5140372E+00 (-0.6834379E-02)
number of electron 86.9999938 magnetization 1.9474510
augmentation part 3.5240665 magnetization 0.9921692
Broyden mixing:
rms(total) = 0.42653E-01 rms(broyden)= 0.42562E-01
rms(prec ) = 0.45096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
5.3249 2.0318 2.0318 1.1712 0.9840 0.9840 0.6982 0.6166 0.6435 0.6435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8677.33657360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.25159042
PAW double counting = 7347.00756668 -7326.76501083
entropy T*S EENTRO = 0.03678905
eigenvalues EBANDS = -1023.84763013
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.68069188 eV
energy without entropy = -190.71748093 energy(sigma->0) = -190.69295490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5495182E+00 (-0.3319774E-02)
number of electron 86.9999938 magnetization 1.4695808
augmentation part 3.5201130 magnetization 0.5148141
Broyden mixing:
rms(total) = 0.27413E-01 rms(broyden)= 0.27388E-01
rms(prec ) = 0.29304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
5.8486 2.3587 2.3587 1.3837 1.1059 0.8400 0.8400 0.7088 0.6184 0.6386
0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8677.37096673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.68036888
PAW double counting = 7336.41498161 -7316.17991075
entropy T*S EENTRO = 0.03647521
eigenvalues EBANDS = -1023.78373480
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.23021007 eV
energy without entropy = -191.26668528 energy(sigma->0) = -191.24236847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3909351E+00 (-0.1449281E-02)
number of electron 86.9999938 magnetization 1.2574131
augmentation part 3.5183605 magnetization 0.3151150
Broyden mixing:
rms(total) = 0.16517E-01 rms(broyden)= 0.16467E-01
rms(prec ) = 0.17950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
6.2493 2.5401 2.5401 1.3963 1.0590 1.0590 0.8321 0.8321 0.6612 0.6231
0.6141 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8677.35293124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.29315248
PAW double counting = 7342.28551602 -7322.05254785
entropy T*S EENTRO = 0.03661979
eigenvalues EBANDS = -1023.80353089
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.62114517 eV
energy without entropy = -191.65776496 energy(sigma->0) = -191.63335177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1473363E+02 (-0.4063033E-03)
number of electron 87.0388977 magnetization 1.2499967
augmentation part 3.4522334 magnetization -0.7595275
Broyden mixing:
rms(total) = 0.36977E+00 rms(broyden)= 0.36802E+00
rms(prec ) = 0.41627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
6.2516 2.5464 2.5464 1.3877 1.0586 1.0586 0.8334 0.8334 0.6622 0.6228
0.6131 0.6131 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8676.88748704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.07633354
PAW double counting = 7343.93356620 -7323.69601295
entropy T*S EENTRO = -0.02126490
eigenvalues EBANDS = -1038.73248672
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.35477535 eV
energy without entropy = -206.33351045 energy(sigma->0) = -206.34768705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6215102E+06 (-0.5202961E+06)
number of electron 87.4821688 magnetization 1.2492234
augmentation part -1.6698389 magnetization -50.4620124
Broyden mixing:
rms(total) = 0.21545E+02 rms(broyden)= 0.21541E+02
rms(prec ) = 0.22070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
6.2615 2.5580 2.5580 1.3869 1.0579 1.0579 0.8284 0.8284 0.6589 0.6222
0.6124 0.6124 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5703.54433471
-Hartree energ DENC = -8677.03446542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.11624363
PAW double counting = 7344.59038515 -7324.35257410
entropy T*S EENTRO = -0.04657779
eigenvalues EBANDS = -622548.83541329
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -621716.58982530 eV
energy without entropy = -621716.54324750 energy(sigma->0) = -621716.57429937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
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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 = 11 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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