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 2024.09.13 07:24:38
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 = 60
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 0.930 0.862 0.236-
2 0.936 0.787 0.985-
3 0.062 0.722 0.961-
4 0.653 0.665 0.618-
5 0.470 0.751 0.871-
6 0.597 0.484 0.617-
7 0.562 0.111 0.344-
8 0.420 0.842 0.484-
9 0.487 0.951 0.751-
10 0.480 0.454 0.035-
11 0.528 0.070 0.082-
12 0.861 0.491 0.233-
13 0.556 0.418 0.877-
14 0.321 0.662 0.673-
15 0.835 0.411 0.314-
16 0.685 0.605 0.607-
17 0.488 0.635 0.226-
18 0.398 0.479 0.278-
19 0.319 0.786 0.827-
20 0.127 0.869 0.959-
21 0.022 0.753 0.539-
22 0.828 0.455 0.339-
23 0.831 0.438 0.408-
24 0.702 0.684 0.457-
25 0.530 0.678 0.668-
26 0.480 0.969 0.441-
27 0.893 1.000 0.885-
28 0.608 0.234 0.544-
29 0.458 0.512 0.302-
30 0.506 0.765 0.474-
31 0.812 0.210 0.454-
32 0.608 0.484 0.386-
33 0.443 0.541 0.593-
34 0.537 0.612 0.385-
35 0.280 0.406 0.775-
36 0.136 0.825 0.438-
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)
0.930443450 0.862400160 0.236199510
0.936155180 0.786745810 0.985488060
0.061615450 0.721987340 0.961147420
0.652869010 0.665287620 0.618453040
0.470250420 0.751068240 0.870509700
0.596963420 0.483826620 0.617471420
0.561945570 0.111456690 0.343850850
0.419985570 0.841853300 0.484465980
0.487400720 0.951216340 0.751339580
0.479646320 0.453603510 0.034699990
0.527810120 0.070153040 0.082071610
0.860961040 0.490596910 0.232717520
0.556037340 0.418164660 0.877419590
0.321207000 0.661797480 0.672661170
0.835319550 0.410582470 0.313898330
0.685009770 0.605403600 0.607277640
0.487646640 0.634933260 0.225968370
0.398021650 0.478932960 0.278200940
0.319208390 0.786254650 0.826629410
0.127279450 0.868910880 0.958737740
0.021706480 0.752586790 0.539101570
0.828231620 0.454915730 0.338640460
0.830679470 0.437663440 0.408495220
0.702464900 0.684218910 0.456561690
0.529681940 0.678436960 0.668212070
0.480372140 0.968574540 0.440577010
0.893152610 0.999691630 0.885135310
0.608090740 0.233723010 0.543766230
0.458416330 0.512476810 0.302085320
0.505821980 0.764785000 0.473776780
0.812470280 0.209981610 0.454036620
0.607860200 0.484017520 0.385577320
0.442513450 0.540713860 0.592507340
0.537363970 0.612443670 0.385107100
0.279836160 0.405557270 0.775464020
0.136131430 0.824785010 0.437979510
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 = 60; 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 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.93044345 0.86240016 0.23619951
0.93615518 0.78674581 0.98548806
0.06161545 0.72198734 0.96114742
0.65286901 0.66528762 0.61845304
0.47025042 0.75106824 0.87050970
0.59696342 0.48382662 0.61747142
0.56194557 0.11145669 0.34385085
0.41998557 0.84185330 0.48446598
0.48740072 0.95121634 0.75133958
0.47964632 0.45360351 0.03469999
0.52781012 0.07015304 0.08207161
0.86096104 0.49059691 0.23271752
0.55603734 0.41816466 0.87741959
0.32120700 0.66179748 0.67266117
0.83531955 0.41058247 0.31389833
0.68500977 0.60540360 0.60727764
0.48764664 0.63493326 0.22596837
0.39802165 0.47893296 0.27820094
0.31920839 0.78625465 0.82662941
0.12727945 0.86891088 0.95873774
0.02170648 0.75258679 0.53910157
0.82823162 0.45491573 0.33864046
0.83067947 0.43766344 0.40849522
0.70246490 0.68421891 0.45656169
0.52968194 0.67843696 0.66821207
0.48037214 0.96857454 0.44057701
0.89315261 0.99969163 0.88513531
0.60809074 0.23372301 0.54376623
0.45841633 0.51247681 0.30208532
0.50582198 0.76478500 0.47377678
0.81247028 0.20998161 0.45403662
0.60786020 0.48401752 0.38557732
0.44251345 0.54071386 0.59250734
0.53736397 0.61244367 0.38510710
0.27983616 0.40555727 0.77546402
0.13613143 0.82478501 0.43797951
position of ions in cartesian coordinates (Angst):
18.60886900 12.93600240 3.54299265
18.72310360 11.80118715 14.78232090
1.23230900 10.82981010 14.41721130
13.05738020 9.97931430 9.27679560
9.40500840 11.26602360 13.05764550
11.93926840 7.25739930 9.26207130
11.23891140 1.67185035 5.15776275
8.39971140 12.62779950 7.26698970
9.74801440 14.26824510 11.27009370
9.59292640 6.80405265 0.52049985
10.55620240 1.05229560 1.23107415
17.21922080 7.35895365 3.49076280
11.12074680 6.27246990 13.16129385
6.42414000 9.92696220 10.08991755
16.70639100 6.15873705 4.70847495
13.70019540 9.08105400 9.10916460
9.75293280 9.52399890 3.38952555
7.96043300 7.18399440 4.17301410
6.38416780 11.79381975 12.39944115
2.54558900 13.03366320 14.38106610
0.43412960 11.28880185 8.08652355
16.56463240 6.82373595 5.07960690
16.61358940 6.56495160 6.12742830
14.04929800 10.26328365 6.84842535
10.59363880 10.17655440 10.02318105
9.60744280 14.52861810 6.60865515
17.86305220 14.99537445 13.27702965
12.16181480 3.50584515 8.15649345
9.16832660 7.68715215 4.53127980
10.11643960 11.47177500 7.10665170
16.24940560 3.14972415 6.81054930
12.15720400 7.26026280 5.78365980
8.85026900 8.11070790 8.88761010
10.74727940 9.18665505 5.77660650
5.59672320 6.08335905 11.63196030
2.72262860 12.37177515 6.56969265
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 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 1277135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4076. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 841031. 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 2539
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 : 2776
total energy-change (2. order) : 0.5196662E+03 (-0.1825491E+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 = 137.67666394
-Hartree energ DENC = -3045.63493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.88898024
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00261209
eigenvalues EBANDS = -334.42577440
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.66615242 eV
energy without entropy = 519.66354033 energy(sigma->0) = 519.66528173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.3737419E+03 (-0.3503452E+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 = 137.67666394
-Hartree energ DENC = -3045.63493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.88898024
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00167409
eigenvalues EBANDS = -708.16339886
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.92424178 eV
energy without entropy = 145.92591587 energy(sigma->0) = 145.92479981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1879279E+03 (-0.1669856E+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 = 137.67666394
-Hartree energ DENC = -3045.63493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.88898024
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03792579
eigenvalues EBANDS = -896.05504159
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.00365265 eV
energy without entropy = -41.96572686 energy(sigma->0) = -41.99101072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.2347625E+02 (-0.2188522E+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 = 137.67666394
-Hartree energ DENC = -3045.63493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.88898024
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.15219417
eigenvalues EBANDS = -919.41702226
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.47990170 eV
energy without entropy = -65.32770753 energy(sigma->0) = -65.42917031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.7596666E+00 (-0.7353247E+00)
number of electron 86.9999921 magnetization 34.7137237
augmentation part 3.4965556 magnetization 8.5011766
Broyden mixing:
rms(total) = 0.33110E+01 rms(broyden)= 0.33095E+01
rms(prec ) = 0.40490E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3045.63493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.88898024
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.15440982
eigenvalues EBANDS = -920.17447324
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.23956833 eV
energy without entropy = -66.08515851 energy(sigma->0) = -66.18809839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.7318828E+02 (-0.3467950E+02)
number of electron 87.0000021 magnetization 34.3353556
augmentation part -0.5384576 magnetization 9.0912731
Broyden mixing:
rms(total) = 0.72719E+01 rms(broyden)= 0.72682E+01
rms(prec ) = 0.89282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3229.86594329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.36600902
PAW double counting = 2934.58854849 -2911.70674440
entropy T*S EENTRO = -0.05157669
eigenvalues EBANDS = -850.86304672
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.42784784 eV
energy without entropy = -139.37627115 energy(sigma->0) = -139.41065561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.5738039E+03 (-0.6163216E+03)
number of electron 86.9999949 magnetization 34.2074597
augmentation part 2.4572625 magnetization 12.6843213
Broyden mixing:
rms(total) = 0.78495E+01 rms(broyden)= 0.77850E+01
rms(prec ) = 0.83459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1835
0.3395 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3123.65729208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.21736589
PAW double counting = 2776.97205388 -2754.17267043
entropy T*S EENTRO = -0.04607841
eigenvalues EBANDS = -1519.65001878
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -713.23173418 eV
energy without entropy = -713.18565577 energy(sigma->0) = -713.21637471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) : 0.6846950E+03 (-0.3020691E+03)
number of electron 86.9999942 magnetization 34.0170154
augmentation part 2.5419850 magnetization 7.4793968
Broyden mixing:
rms(total) = 0.31024E+01 rms(broyden)= 0.29956E+01
rms(prec ) = 0.37575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2348
0.4505 0.1746 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3125.20710389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04476650
PAW double counting = 2805.15692087 -2781.96850193
entropy T*S EENTRO = 0.08547897
eigenvalues EBANDS = -838.75315338
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.53668711 eV
energy without entropy = -28.62216608 energy(sigma->0) = -28.56518010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1185180E+01 (-0.3473325E+01)
number of electron 87.0000036 magnetization 34.0776148
augmentation part 0.8963571 magnetization -0.1128267
Broyden mixing:
rms(total) = 0.42126E+01 rms(broyden)= 0.42075E+01
rms(prec ) = 0.51163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1940
0.3439 0.2743 0.0788 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3131.90328755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.10427227
PAW double counting = 2818.34152271 -2795.77994998
entropy T*S EENTRO = -0.09753608
eigenvalues EBANDS = -826.49179474
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.72186761 eV
energy without entropy = -29.62433154 energy(sigma->0) = -29.68935559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.3762055E+01 (-0.3717616E+01)
number of electron 86.9999915 magnetization 34.1308889
augmentation part 1.7230583 magnetization 2.6076387
Broyden mixing:
rms(total) = 0.35617E+01 rms(broyden)= 0.35585E+01
rms(prec ) = 0.42137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1716
0.3151 0.3151 0.0915 0.0915 0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3130.08979620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.66539082
PAW double counting = 2808.41119091 -2785.79273264
entropy T*S EENTRO = 0.00100283
eigenvalues EBANDS = -829.78388415
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.48392268 eV
energy without entropy = -33.48492551 energy(sigma->0) = -33.48425695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.1498820E+01 (-0.8910843E+00)
number of electron 86.9999945 magnetization 34.1336320
augmentation part 2.1936647 magnetization 5.4309301
Broyden mixing:
rms(total) = 0.24541E+01 rms(broyden)= 0.24522E+01
rms(prec ) = 0.30192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1550
0.3473 0.1777 0.1777 0.0942 0.0942 0.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3127.52437093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.55266134
PAW double counting = 2795.26157314 -2772.60044980
entropy T*S EENTRO = -0.00150966
eigenvalues EBANDS = -829.77791229
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.98510246 eV
energy without entropy = -31.98359279 energy(sigma->0) = -31.98459924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.1391225E+00 (-0.5236315E+00)
number of electron 86.9999972 magnetization 34.1259202
augmentation part 1.8976481 magnetization 1.9201412
Broyden mixing:
rms(total) = 0.22558E+01 rms(broyden)= 0.22537E+01
rms(prec ) = 0.24170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1652
0.3767 0.2388 0.2388 0.1289 0.0854 0.0439 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3128.15736026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.24027658
PAW double counting = 2787.72984631 -2765.07284175
entropy T*S EENTRO = -0.34417589
eigenvalues EBANDS = -828.34663066
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.84597992 eV
energy without entropy = -31.50180403 energy(sigma->0) = -31.73125463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.8687324E+01 (-0.1581143E+01)
number of electron 86.9999973 magnetization 34.1299269
augmentation part 1.5507062 magnetization 1.7755871
Broyden mixing:
rms(total) = 0.34702E+01 rms(broyden)= 0.34685E+01
rms(prec ) = 0.41472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1624
0.3890 0.2683 0.2683 0.1356 0.0912 0.0531 0.0531 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3127.59956188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.52239850
PAW double counting = 2775.90354988 -2753.18599410
entropy T*S EENTRO = -0.06250012
eigenvalues EBANDS = -834.21610145
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.53330343 eV
energy without entropy = -40.47080331 energy(sigma->0) = -40.51247005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1517083E+00 (-0.5448766E+00)
number of electron 86.9999977 magnetization 34.1183686
augmentation part 1.7098491 magnetization -0.5542688
Broyden mixing:
rms(total) = 0.27405E+01 rms(broyden)= 0.27389E+01
rms(prec ) = 0.31510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1485
0.3889 0.2768 0.2768 0.1255 0.0982 0.0553 0.0553 0.0405 0.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3127.25882021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.71786565
PAW double counting = 2774.65327558 -2751.90259939
entropy T*S EENTRO = -0.08664288
eigenvalues EBANDS = -833.60957963
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.38159513 eV
energy without entropy = -40.29495225 energy(sigma->0) = -40.35271417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.3249158E+00 (-0.6262224E-02)
number of electron 86.9999977 magnetization 34.1674549
augmentation part 1.7679325 magnetization 0.1557759
Broyden mixing:
rms(total) = 0.27508E+01 rms(broyden)= 0.27507E+01
rms(prec ) = 0.31725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1486
0.3656 0.2690 0.2690 0.1390 0.1086 0.1086 0.0823 0.0512 0.0512 0.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3127.06139023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.01316254
PAW double counting = 2773.73047403 -2750.97768733
entropy T*S EENTRO = -0.08121469
eigenvalues EBANDS = -833.78492941
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.05667935 eV
energy without entropy = -39.97546467 energy(sigma->0) = -40.02960779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.9466302E+00 (-0.6330056E-02)
number of electron 86.9999976 magnetization 34.2018549
augmentation part 1.8041877 magnetization 0.6928474
Broyden mixing:
rms(total) = 0.27572E+01 rms(broyden)= 0.27572E+01
rms(prec ) = 0.31924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1474
0.3679 0.2454 0.2454 0.1636 0.1636 0.1377 0.0920 0.0599 0.0599 0.0427
0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3126.79568926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.51891670
PAW double counting = 2772.58064293 -2749.82549989
entropy T*S EENTRO = -0.05410251
eigenvalues EBANDS = -834.53248332
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.00330960 eV
energy without entropy = -40.94920709 energy(sigma->0) = -40.98527543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.1691045E+00 (-0.4804012E-01)
number of electron 86.9999972 magnetization 34.1988044
augmentation part 1.8155434 magnetization 0.8104747
Broyden mixing:
rms(total) = 0.26558E+01 rms(broyden)= 0.26554E+01
rms(prec ) = 0.30794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1606
0.3664 0.2784 0.2784 0.1979 0.1979 0.1363 0.1260 0.1260 0.0628 0.0628
0.0516 0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3126.04539962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.24539534
PAW double counting = 2771.19087430 -2748.40928570
entropy T*S EENTRO = -0.04654425
eigenvalues EBANDS = -834.87415092
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.83420508 eV
energy without entropy = -40.78766084 energy(sigma->0) = -40.81869033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) : 0.5800109E-01 (-0.2229686E-02)
number of electron 86.9999972 magnetization 34.1765658
augmentation part 1.8117016 magnetization 0.7520626
Broyden mixing:
rms(total) = 0.26574E+01 rms(broyden)= 0.26574E+01
rms(prec ) = 0.30802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1595
0.3657 0.2870 0.2870 0.2107 0.2107 0.1316 0.1316 0.1356 0.0974 0.0623
0.0623 0.0484 0.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 137.67666394
-Hartree energ DENC = -3126.07985076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.27324976
PAW double counting = 2771.20353305 -2748.42292117
entropy T*S EENTRO = -0.04724126
eigenvalues EBANDS = -834.80787936
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.77620400 eV
energy without entropy = -40.72896274 energy(sigma->0) = -40.76045691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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