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 2025.12.14 12:39:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.019 0.552 0.998-
2 0.334 0.778 0.618- 23 0.71 14 1.55
3 0.361 0.484 0.660- 7 1.42 9 1.74
4 0.738 0.164 0.652- 30 1.13
5 0.137 0.388 0.103-
6 0.006 0.962 0.679- 35 1.71
7 0.370 0.385 0.744- 3 1.42
8 0.026 0.403 0.397-
9 0.253 0.561 0.716- 3 1.74
10 0.518 0.774 0.460- 17 1.28 13 1.84
11 0.444 0.507 0.511- 19 1.26
12 0.149 0.554 0.432-
13 0.640 0.703 0.408- 18 1.06 10 1.84
14 0.411 0.723 0.718- 2 1.55
15 0.638 0.659 0.866-
16 0.546 0.963 0.360- 27 0.75
17 0.612 0.779 0.502- 10 1.28
18 0.572 0.660 0.374- 13 1.06
19 0.435 0.401 0.537- 11 1.26
20 0.390 0.562 0.350-
21 0.649 0.507 0.486-
22 0.197 0.912 0.623-
23 0.306 0.727 0.600- 2 0.71
24 0.322 0.326 0.912-
25 0.421 0.858 0.266-
26 0.583 0.432 0.195-
27 0.527 0.957 0.289- 16 0.75
28 0.032 0.584 0.603-
29 0.062 0.030 0.462-
30 0.751 0.198 0.547- 4 1.13
31 0.815 0.742 0.671-
32 0.658 0.799 0.841-
33 0.639 0.655 0.270-
34 0.711 0.139 0.810-
35 0.955 0.956 0.521- 6 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 10.0014000000
B/A-ratio = 1.1521087048
C/A-ratio = 1.2832403464
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -10.0014000000)
A2 = ( 0.0000000000, 11.5227000000, 0.0000000000)
A3 = ( 12.8342000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1479.0534
direct lattice vectors reciprocal lattice vectors
12.834200000 0.000000000 0.000000000 0.077916816 0.000000000 0.000000000
0.000000000 11.522700000 0.000000000 0.000000000 0.086785215 0.000000000
0.000000000 0.000000000 10.001400000 0.000000000 0.000000000 0.099986002
length of vectors
12.834200000 11.522700000 10.001400000 0.077916816 0.086785215 0.099986002
position of ions in fractional coordinates (direct lattice)
0.018981360 0.552467520 0.997872490
0.334113710 0.777755820 0.617810580
0.361475440 0.483515920 0.659700470
0.737774180 0.163724570 0.652386490
0.136604580 0.388109550 0.103447430
0.006280280 0.961532720 0.678557950
0.370471170 0.384649690 0.744157810
0.025621450 0.403200680 0.397171260
0.253371750 0.561082650 0.716197080
0.517807010 0.774015000 0.459707050
0.443610850 0.507149100 0.510902640
0.148769370 0.554487640 0.432116650
0.640072720 0.703298740 0.407680890
0.411280990 0.723099970 0.718466980
0.638420190 0.658640980 0.866208610
0.546359850 0.963441370 0.359680590
0.611783330 0.779351110 0.502203360
0.571518120 0.660420970 0.374040110
0.435397120 0.400557600 0.536880800
0.390155510 0.562078800 0.349513200
0.648594590 0.507383400 0.485612610
0.197356030 0.911809880 0.623453520
0.306013050 0.727293150 0.600278250
0.322339500 0.326224870 0.911883840
0.420818540 0.858048460 0.266059740
0.583236730 0.432022320 0.194542790
0.526812500 0.957419370 0.288969040
0.031870950 0.584137190 0.602796810
0.061908580 0.029632230 0.462310320
0.750656690 0.197810640 0.547462360
0.815092170 0.742026560 0.670936640
0.657868580 0.799332090 0.841127440
0.639293550 0.654956110 0.269784350
0.711331070 0.138680100 0.810424320
0.954772580 0.955533810 0.520963360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.077916816 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.043392608 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049993001 0.000000000 0.000000000 0.500000000
Length of vectors
0.077916816 0.043392608 0.049993001
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.043393 0.000000 1.000000
0.000000 0.000000 0.049993 1.000000
0.000000 0.043393 0.049993 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 87
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 179200
max r-space proj IRMAX = 2323 max aug-charges IRDMAX= 4250
dimension x,y,z NGX = 64 NGY = 56 NGZ = 50
dimension x,y,z NGXF= 128 NGYF= 112 NGZF= 100
support grid NGXF= 128 NGYF= 112 NGZF= 100
ions per type = 7 2 6 19 1
NGX,Y,Z is equivalent to a cutoff of 8.29, 8.08, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.58, 16.16, 16.62 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. 20.93 18.79 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -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= -0.376E-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 = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.26 285.18
Fermi-wavevector in a.u.,A,eV,Ry = 0.662454 1.251856 5.970849 0.438845
Thomas-Fermi vector in A = 1.735528
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 38
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 : 1479.05
direct lattice vectors reciprocal lattice vectors
12.834200000 0.000000000 0.000000000 0.077916816 0.000000000 0.000000000
0.000000000 11.522700000 0.000000000 0.000000000 0.086785215 0.000000000
0.000000000 0.000000000 10.001400000 0.000000000 0.000000000 0.099986002
length of vectors
12.834200000 11.522700000 10.001400000 0.077916816 0.086785215 0.099986002
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04339261 0.00000000 0.250
0.00000000 0.00000000 0.04999300 0.250
0.00000000 0.04339261 0.04999300 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.01898136 0.55246752 0.99787249
0.33411371 0.77775582 0.61781058
0.36147544 0.48351592 0.65970047
0.73777418 0.16372457 0.65238649
0.13660458 0.38810955 0.10344743
0.00628028 0.96153272 0.67855795
0.37047117 0.38464969 0.74415781
0.02562145 0.40320068 0.39717126
0.25337175 0.56108265 0.71619708
0.51780701 0.77401500 0.45970705
0.44361085 0.50714910 0.51090264
0.14876937 0.55448764 0.43211665
0.64007272 0.70329874 0.40768089
0.41128099 0.72309997 0.71846698
0.63842019 0.65864098 0.86620861
0.54635985 0.96344137 0.35968059
0.61178333 0.77935111 0.50220336
0.57151812 0.66042097 0.37404011
0.43539712 0.40055760 0.53688080
0.39015551 0.56207880 0.34951320
0.64859459 0.50738340 0.48561261
0.19735603 0.91180988 0.62345352
0.30601305 0.72729315 0.60027825
0.32233950 0.32622487 0.91188384
0.42081854 0.85804846 0.26605974
0.58323673 0.43202232 0.19454279
0.52681250 0.95741937 0.28896904
0.03187095 0.58413719 0.60279681
0.06190858 0.02963223 0.46231032
0.75065669 0.19781064 0.54746236
0.81509217 0.74202656 0.67093664
0.65786858 0.79933209 0.84112744
0.63929355 0.65495611 0.26978435
0.71133107 0.13868010 0.81042432
0.95477258 0.95553381 0.52096336
position of ions in cartesian coordinates (Angst):
0.24361057 6.36591749 9.98012192
4.28808218 8.96184699 6.17897073
4.63924809 5.57140889 6.59792828
9.46874138 1.88654910 6.52477824
1.75321050 4.47206991 1.03461913
0.08060237 11.07945307 6.78652948
4.75470109 4.43220298 7.44261992
0.32883081 4.64596048 3.97226864
3.25182371 6.46518705 7.16297348
6.64563873 8.91874264 4.59771409
5.69339037 5.84372693 5.10974166
1.90933585 6.38919473 4.32177146
8.21482130 8.10390039 4.07737965
5.27846248 8.33206402 7.18567565
8.19361240 7.58932242 8.66329879
7.01209159 11.10144587 3.59730945
7.85174961 8.98022904 5.02273668
7.33497786 7.60983271 3.74092476
5.58797372 4.61550506 5.36955963
5.00733385 6.47666539 3.49562132
8.32419269 5.84642670 4.85680596
2.53290676 10.50651170 6.23540803
3.92743269 8.38038078 6.00362289
4.13696961 3.75899131 9.12011504
5.40086931 9.88703499 2.66096988
7.48537684 4.97806359 1.94570026
6.76121699 11.03205617 2.89009496
0.40903815 6.73083760 6.02881202
0.79454710 0.34144330 4.62375043
9.63407809 2.27931266 5.47539005
10.46105593 8.55014944 6.71030571
8.44321693 9.21046387 8.41245198
8.20482128 7.54686277 2.69822120
9.12936522 1.59796919 8.10537779
12.25374225 11.01032943 5.21036295
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 26841
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 26854
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 26784
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 26860
maximum and minimum number of plane-waves per node : 26860 26784
maximum number of plane-waves: 26860
maximum index in each direction:
IXMAX= 20 IYMAX= 18 IZMAX= 16
IXMIN= -20 IYMIN= -19 IZMIN= -16
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 216911. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3573. kBytes
fftplans : 17193. kBytes
grid : 65384. kBytes
one-center: 215. kBytes
wavefun : 100546. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 37 NGZ = 33
(NGX =128 NGY =112 NGZ =100)
gives a total of 50061 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2210
Maximum index for augmentation-charges 1407 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.156
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) : 0.6271589E+03 (-0.2827853E+04)
number of electron 98.0000000 magnetization 35.0000000
augmentation part 98.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3798.89029450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.55512319
PAW double counting = 3490.16182677 -3472.22747746
entropy T*S EENTRO = -0.00777553
eigenvalues EBANDS = -446.85275889
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 627.15885995 eV
energy without entropy = 627.16663548 energy(sigma->0) = 627.16145179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.5790723E+03 (-0.5407808E+03)
number of electron 98.0000000 magnetization 35.0000000
augmentation part 98.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3798.89029450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.55512319
PAW double counting = 3490.16182677 -3472.22747746
entropy T*S EENTRO = -0.01833694
eigenvalues EBANDS = -1025.91453027
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.08652717 eV
energy without entropy = 48.10486411 energy(sigma->0) = 48.09263948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) :-0.1400373E+03 (-0.1338142E+03)
number of electron 98.0000000 magnetization 35.0000000
augmentation part 98.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3798.89029450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.55512319
PAW double counting = 3490.16182677 -3472.22747746
entropy T*S EENTRO = -0.02480740
eigenvalues EBANDS = -1165.94534364
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.95075666 eV
energy without entropy = -91.92594926 energy(sigma->0) = -91.94248753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) :-0.5089080E+01 (-0.5004772E+01)
number of electron 98.0000000 magnetization 35.0000000
augmentation part 98.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3798.89029450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.55512319
PAW double counting = 3490.16182677 -3472.22747746
entropy T*S EENTRO = -0.03200235
eigenvalues EBANDS = -1171.02722832
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.03983629 eV
energy without entropy = -97.00783395 energy(sigma->0) = -97.02916884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) :-0.1222561E+00 (-0.1213001E+00)
number of electron 97.9999927 magnetization 29.1957517
augmentation part 5.3626723 magnetization 13.5534929
Broyden mixing:
rms(total) = 0.34576E+01 rms(broyden)= 0.34532E+01
rms(prec ) = 0.43734E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3798.89029450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.55512319
PAW double counting = 3490.16182677 -3472.22747746
entropy T*S EENTRO = -0.03171401
eigenvalues EBANDS = -1171.14977280
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.16209243 eV
energy without entropy = -97.13037842 energy(sigma->0) = -97.15152110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.4675304E+01 (-0.3162398E+02)
number of electron 98.0000049 magnetization 28.0635756
augmentation part 2.1519287 magnetization 10.7416260
Broyden mixing:
rms(total) = 0.56448E+01 rms(broyden)= 0.56402E+01
rms(prec ) = 0.82128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4297
0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3996.08649385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.64783844
PAW double counting = 4189.24519390 -4173.21124898
entropy T*S EENTRO = 0.01643329
eigenvalues EBANDS = -1015.51872788
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48678871 eV
energy without entropy = -92.50322200 energy(sigma->0) = -92.49226647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) :-0.3096648E+04 (-0.3085398E+04)
number of electron 97.9999897 magnetization 27.5241182
augmentation part 3.9343761 magnetization 15.6719956
Broyden mixing:
rms(total) = 0.76174E+01 rms(broyden)= 0.74935E+01
rms(prec ) = 0.84326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
0.4451 0.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3934.87782570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56246434
PAW double counting = 4173.78064217 -4156.98164799
entropy T*S EENTRO = -0.03721749
eigenvalues EBANDS = -4162.00162789
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3189.13499620 eV
energy without entropy = -3189.09777871 energy(sigma->0) = -3189.12259037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) : 0.3143874E+04 (-0.3429148E+03)
number of electron 97.9999946 magnetization 25.0551548
augmentation part 4.5036000 magnetization 10.2942572
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.19343E+01
rms(prec ) = 0.27022E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3652
0.7643 0.2287 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3930.93052321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31731056
PAW double counting = 4201.00230468 -4183.59871475
entropy T*S EENTRO = -0.07192922
eigenvalues EBANDS = -1026.39938231
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.26071787 eV
energy without entropy = -45.18878865 energy(sigma->0) = -45.23674147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.2167289E+02 (-0.6817320E+01)
number of electron 97.9999988 magnetization 24.6525205
augmentation part 3.5659749 magnetization 10.6423339
Broyden mixing:
rms(total) = 0.26234E+01 rms(broyden)= 0.26111E+01
rms(prec ) = 0.35666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3203
0.7720 0.2654 0.1219 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3945.25293755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.48000038
PAW double counting = 4440.90327003 -4424.03346657
entropy T*S EENTRO = 0.00152678
eigenvalues EBANDS = -1023.45221412
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.93360468 eV
energy without entropy = -66.93513147 energy(sigma->0) = -66.93411361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) :-0.8622479E+00 (-0.2595100E+01)
number of electron 97.9999988 magnetization 24.2360741
augmentation part 3.7002498 magnetization 10.3763994
Broyden mixing:
rms(total) = 0.23615E+01 rms(broyden)= 0.23580E+01
rms(prec ) = 0.31843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
0.7659 0.3076 0.1699 0.1110 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3945.24784345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.41348812
PAW double counting = 4454.40737430 -4437.50137300
entropy T*S EENTRO = -0.01033842
eigenvalues EBANDS = -1023.27737655
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.79585262 eV
energy without entropy = -67.78551420 energy(sigma->0) = -67.79240648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) :-0.2810537E-01 (-0.1740821E+01)
number of electron 97.9999952 magnetization 23.4801210
augmentation part 3.9134039 magnetization 10.3895247
Broyden mixing:
rms(total) = 0.14238E+01 rms(broyden)= 0.14193E+01
rms(prec ) = 0.16333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2548
0.7424 0.3123 0.2196 0.0998 0.0998 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3945.19192487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.55594797
PAW double counting = 4465.28853840 -4448.34830305
entropy T*S EENTRO = 0.01888494
eigenvalues EBANDS = -1022.56731774
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.82395798 eV
energy without entropy = -67.84284292 energy(sigma->0) = -67.83025296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.1890726E+01 (-0.1107233E+00)
number of electron 97.9999960 magnetization 22.5526305
augmentation part 3.8783666 magnetization 9.0708683
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11643E+01
rms(prec ) = 0.13078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3090
0.6800 0.4391 0.4391 0.3046 0.1213 0.1213 0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3947.11315491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.09108768
PAW double counting = 4479.02713004 -4462.04177952
entropy T*S EENTRO = 0.00954355
eigenvalues EBANDS = -1021.10772673
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.71468352 eV
energy without entropy = -69.72422707 energy(sigma->0) = -69.71786471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) :-0.5148435E+01 (-0.2977255E+00)
number of electron 97.9999962 magnetization 22.4586377
augmentation part 3.7484890 magnetization 7.2582639
Broyden mixing:
rms(total) = 0.16017E+01 rms(broyden)= 0.16003E+01
rms(prec ) = 0.19301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
0.6727 0.4453 0.4453 0.3033 0.1208 0.1208 0.0588 0.0398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3946.21022611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.59534776
PAW double counting = 4489.56033255 -4472.47466490
entropy T*S EENTRO = 0.03260880
eigenvalues EBANDS = -1023.78673304
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.86311857 eV
energy without entropy = -74.89572737 energy(sigma->0) = -74.87398817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) :-0.1295041E+01 (-0.4972332E-01)
number of electron 97.9999960 magnetization 21.8241029
augmentation part 3.7810929 magnetization 6.7228833
Broyden mixing:
rms(total) = 0.14681E+01 rms(broyden)= 0.14680E+01
rms(prec ) = 0.17899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3459
0.6950 0.6019 0.6019 0.3183 0.2961 0.2961 0.1233 0.1233 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3944.96487875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.37843563
PAW double counting = 4483.36900347 -4466.23011231
entropy T*S EENTRO = -0.00890011
eigenvalues EBANDS = -1025.12192358
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.15815927 eV
energy without entropy = -76.14925917 energy(sigma->0) = -76.15519257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3730027E+01 (-0.1973902E+00)
number of electron 97.9999956 magnetization 20.8740078
augmentation part 3.8720946 magnetization 6.0340677
Broyden mixing:
rms(total) = 0.12590E+01 rms(broyden)= 0.12581E+01
rms(prec ) = 0.15624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4370
0.9497 0.9497 0.7105 0.4336 0.4336 0.2939 0.2939 0.1237 0.1237 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3944.61803113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.52211395
PAW double counting = 4497.88573988 -4480.67394772
entropy T*S EENTRO = -0.02966731
eigenvalues EBANDS = -1027.39461018
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.88818614 eV
energy without entropy = -79.85851883 energy(sigma->0) = -79.87829703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) :-0.3588779E+01 (-0.1841184E+00)
number of electron 97.9999960 magnetization 19.1979324
augmentation part 3.8516117 magnetization 4.6345914
Broyden mixing:
rms(total) = 0.10378E+01 rms(broyden)= 0.10365E+01
rms(prec ) = 0.13452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4967
1.1847 1.1847 0.8599 0.4901 0.4901 0.3467 0.3014 0.3014 0.1237 0.1237
0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3947.41036793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.48916757
PAW double counting = 4519.85705858 -4502.53963681
entropy T*S EENTRO = -0.01157923
eigenvalues EBANDS = -1026.28182386
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.47696530 eV
energy without entropy = -83.46538608 energy(sigma->0) = -83.47310556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.5979538E+01 (-0.2981074E+00)
number of electron 97.9999964 magnetization 18.0644557
augmentation part 3.8489457 magnetization 4.5433555
Broyden mixing:
rms(total) = 0.98230E+00 rms(broyden)= 0.98045E+00
rms(prec ) = 0.12766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5254
1.2126 1.2126 0.9966 0.6023 0.6023 0.3685 0.3685 0.3184 0.3184 0.1237
0.1237 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3948.86919066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.10354652
PAW double counting = 4559.99129249 -4542.60965134
entropy T*S EENTRO = -0.01702397
eigenvalues EBANDS = -1027.47569304
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45650363 eV
energy without entropy = -89.43947966 energy(sigma->0) = -89.45082898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) :-0.3167131E+01 (-0.1981849E+00)
number of electron 97.9999962 magnetization 17.7344718
augmentation part 3.7600826 magnetization 4.6503221
Broyden mixing:
rms(total) = 0.92010E+00 rms(broyden)= 0.91906E+00
rms(prec ) = 0.11987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
1.0693 1.0693 0.9755 0.6973 0.6973 0.4096 0.4096 0.3480 0.3044 0.3044
0.1237 0.1237 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3948.71178129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.93690585
PAW double counting = 4574.32706385 -4556.96433887
entropy T*S EENTRO = 0.02539834
eigenvalues EBANDS = -1028.65709912
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62363487 eV
energy without entropy = -92.64903321 energy(sigma->0) = -92.63210099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) :-0.7449010E+00 (-0.3045247E-01)
number of electron 97.9999960 magnetization 17.4217240
augmentation part 3.7613722 magnetization 4.1333052
Broyden mixing:
rms(total) = 0.86962E+00 rms(broyden)= 0.86930E+00
rms(prec ) = 0.11592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
1.1165 1.1165 0.7415 0.7415 0.8084 0.5496 0.5496 0.3828 0.3828 0.3140
0.3140 0.1237 0.1237 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3946.69175844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.08231008
PAW double counting = 4574.07405015 -4556.64226670
entropy T*S EENTRO = 0.03091483
eigenvalues EBANDS = -1030.64200213
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.36853585 eV
energy without entropy = -93.39945068 energy(sigma->0) = -93.37884079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1587
total energy-change (2. order) :-0.4888799E+01 (-0.7406150E+00)
number of electron 97.9999968 magnetization 17.0534174
augmentation part 3.7949594 magnetization 3.8225119
Broyden mixing:
rms(total) = 0.90683E+00 rms(broyden)= 0.90650E+00
rms(prec ) = 0.11782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
1.0749 1.0749 0.8538 0.8538 0.7633 0.6280 0.6280 0.3817 0.3817 0.3090
0.3090 0.3273 0.1237 0.1237 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.51578276
Ewald energy TEWEN = -89.40179737
-Hartree energ DENC = -3943.98867701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.86421567
PAW double counting = 4571.07640540 -4553.64681728
entropy T*S EENTRO = -0.00740170
eigenvalues EBANDS = -1036.97527660
atomic energy EATOM = 4616.30623098
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.25733516 eV
energy without entropy = -98.24993345 energy(sigma->0) = -98.25486792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
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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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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