./Stage_1/DFTBSTR1 OUTCAR.out output for 1007: Bulk_VBiO4_HSE06
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.10 02:49:49
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = Bulk_VBiO4_HSE06
LORBIT = 10
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-08
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
NKREDX = 1
NKREDY = 1
NKREDZ = 1
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 160
ICHARG = 1
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.34 1.46 0.73
NPAR = 96
POTCAR: PAW_PBE V_sv 02Aug2007
POTCAR: PAW_PBE Bi_d 06Sep2000
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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE V_sv 02Aug2007
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Bi_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE V_sv 02Aug2007 :
energy of atom 1 EATOM=-1952.1149
kinetic energy error for atom= 0.0322 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Bulk_VBiO4_HSE06
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 0.500 0.500 0.000- 14 1.73 16 1.73 17 1.73 20 1.73
2 0.500 0.000 0.250- 10 1.73 11 1.73 13 1.73 15 1.73
3 0.000 0.000 0.500- 9 1.73 12 1.73 22 1.73 24 1.73
4 0.000 0.500 0.750- 18 1.73 19 1.73 21 1.73 23 1.73
5 0.000 0.000 0.000- 14 2.41 16 2.41 17 2.41 20 2.41 10 2.44 11 2.44 21 2.44 23 2.44
6 0.000 0.500 0.250- 10 2.41 11 2.41 13 2.41 15 2.41 9 2.44 14 2.44 12 2.44 16 2.44
7 0.500 0.500 0.500- 9 2.41 12 2.41 22 2.41 24 2.41 18 2.44 19 2.44 13 2.44 15 2.44
8 0.500 0.000 0.750- 18 2.41 19 2.41 21 2.41 23 2.41 17 2.44 22 2.44 20 2.44 24 2.44
9 0.142 0.750 0.420- 3 1.73 7 2.41 6 2.44
10 0.750 0.142 0.170- 2 1.73 6 2.41 5 2.44
11 0.250 0.858 0.170- 2 1.73 6 2.41 5 2.44
12 0.858 0.250 0.420- 3 1.73 7 2.41 6 2.44
13 0.642 0.750 0.330- 2 1.73 6 2.41 7 2.44
14 0.750 0.642 0.080- 1 1.73 5 2.41 6 2.44
15 0.358 0.250 0.330- 2 1.73 6 2.41 7 2.44
16 0.250 0.358 0.080- 1 1.73 5 2.41 6 2.44
17 0.642 0.250 0.920- 1 1.73 5 2.41 8 2.44
18 0.250 0.642 0.670- 4 1.73 8 2.41 7 2.44
19 0.750 0.358 0.670- 4 1.73 8 2.41 7 2.44
20 0.358 0.750 0.920- 1 1.73 5 2.41 8 2.44
21 0.142 0.250 0.830- 4 1.73 8 2.41 5 2.44
22 0.250 0.142 0.580- 3 1.73 7 2.41 8 2.44
23 0.858 0.750 0.830- 4 1.73 8 2.41 5 2.44
24 0.750 0.858 0.580- 3 1.73 7 2.41 8 2.44
LATTYP: Found a simple tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 5.0881869800, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.0881869800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.5003263300)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 4 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 148.8697
direct lattice vectors reciprocal lattice vectors
2.544093490 -2.544093490 -5.750163165 0.196533658 0.000000000 -0.086954054
-2.544093490 2.544093490 -5.750163165 0.000000000 0.196533658 -0.086954054
2.544093490 2.544093490 5.750163165 0.196533658 0.196533658 0.000000000
length of vectors
6.783008167 6.783008167 6.783008167 0.214910415 0.214910415 0.277940565
position of ions in fractional coordinates (direct lattice)
0.500000000 0.500000000 0.000000000
0.250000000 0.750000000 0.500000000
0.000000000 0.000000000 0.000000000
0.750000000 0.250000000 0.500000000
0.721810350 0.330241720 0.891513030
0.580297320 0.971810350 0.891568630
0.080241720 0.688728690 0.108431370
0.438728690 0.830297320 0.108486970
0.311271310 0.419702680 0.391513030
0.669758280 0.561271310 0.391568630
0.028189650 0.919758280 0.608486970
0.169702680 0.278189650 0.608431370
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 7
4 6
5 17
6 18
7 19
8 20
9 13
10 14
11 15
12 16
----------------------------------------------------------------------------------------
KPOINTS: Explicit k-points
Read explicit list of k-points.
Found 54 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.013333
0.200000 0.000000 0.000000 0.053333
0.400000 0.000000 0.000000 0.053333
0.200000 0.200000 0.000000 0.053333
0.400000 0.200000 0.000000 0.053333
-0.400000 0.200000 0.000000 0.053333
0.400000 0.400000 0.000000 0.053333
0.000000 0.000000 0.333333 0.026667
0.200000 0.000000 0.333333 0.106667
0.400000 0.000000 0.333333 0.106667
0.200000 0.200000 0.333333 0.106667
0.400000 0.200000 0.333333 0.106667
-0.400000 0.200000 -0.333333 0.106667
0.400000 0.400000 0.333333 0.106667
0.000000 0.500000 0.000000 0.000000
0.000000 0.454545 0.000000 0.000000
0.000000 0.409091 0.000000 0.000000
0.000000 0.363636 0.000000 0.000000
0.000000 0.318182 0.000000 0.000000
0.000000 0.272727 0.000000 0.000000
0.000000 0.227273 0.000000 0.000000
0.000000 0.181818 0.000000 0.000000
0.000000 0.136364 0.000000 0.000000
0.000000 0.090909 0.000000 0.000000
0.000000 0.045455 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
0.045455 0.000000 0.000000 0.000000
0.090909 0.000000 0.000000 0.000000
0.136364 0.000000 0.000000 0.000000
0.181818 0.000000 0.000000 0.000000
0.227273 0.000000 0.000000 0.000000
0.272727 0.000000 0.000000 0.000000
0.318182 0.000000 0.000000 0.000000
0.363636 0.000000 0.000000 0.000000
0.409091 0.000000 0.000000 0.000000
0.454545 0.000000 0.000000 0.000000
0.500000 0.000000 0.000000 0.000000
0.458333 0.000000 0.041667 0.000000
0.416667 0.000000 0.083333 0.000000
0.375000 0.000000 0.125000 0.000000
0.333333 0.000000 0.166667 0.000000
0.291667 0.000000 0.208333 0.000000
0.250000 0.000000 0.250000 0.000000
0.208333 0.000000 0.291667 0.000000
0.166667 0.000000 0.333333 0.000000
0.125000 0.000000 0.375000 0.000000
0.083333 0.000000 0.416667 0.000000
0.041667 0.000000 0.458333 0.000000
0.000000 0.000000 0.500000 0.000000
0.000000 0.000000 0.400000 0.000000
0.000000 0.000000 0.300000 0.000000
0.000000 0.000000 0.200000 0.000000
0.000000 0.000000 0.100000 0.000000
0.000000 0.000000 0.000000 0.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.013333
0.039307 0.000000 0.000000 0.053333
0.078613 0.000000 0.000000 0.053333
0.039307 0.039307 0.000000 0.053333
0.078613 0.039307 0.000000 0.053333
-0.078613 0.039307 0.000000 0.053333
0.078613 0.078613 0.000000 0.053333
0.000000 0.000000 0.028985 0.026667
0.039307 0.000000 0.028985 0.106667
0.078613 0.000000 0.028985 0.106667
0.039307 0.039307 0.028985 0.106667
0.078613 0.039307 0.028985 0.106667
-0.078613 0.039307 -0.028985 0.106667
0.078613 0.078613 0.028985 0.106667
0.000000 0.098267 0.000000 0.000000
0.000000 0.089333 0.000000 0.000000
0.000000 0.080400 0.000000 0.000000
0.000000 0.071467 0.000000 0.000000
0.000000 0.062533 0.000000 0.000000
0.000000 0.053600 0.000000 0.000000
0.000000 0.044667 0.000000 0.000000
0.000000 0.035733 0.000000 0.000000
0.000000 0.026800 0.000000 0.000000
0.000000 0.017867 0.000000 0.000000
0.000000 0.008933 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
0.008933 0.000000 0.000000 0.000000
0.017867 0.000000 0.000000 0.000000
0.026800 0.000000 0.000000 0.000000
0.035733 0.000000 0.000000 0.000000
0.044667 0.000000 0.000000 0.000000
0.053600 0.000000 0.000000 0.000000
0.062533 0.000000 0.000000 0.000000
0.071467 0.000000 0.000000 0.000000
0.080400 0.000000 0.000000 0.000000
0.089333 0.000000 0.000000 0.000000
0.098267 0.000000 0.000000 0.000000
0.090078 0.000000 0.003623 0.000000
0.081889 0.000000 0.007246 0.000000
0.073700 0.000000 0.010869 0.000000
0.065511 0.000000 0.014492 0.000000
0.057322 0.000000 0.018115 0.000000
0.049133 0.000000 0.021739 0.000000
0.040945 0.000000 0.025362 0.000000
0.032756 0.000000 0.028985 0.000000
0.024567 0.000000 0.032608 0.000000
0.016378 0.000000 0.036231 0.000000
0.008189 0.000000 0.039854 0.000000
0.000000 0.000000 0.043477 0.000000
0.000000 0.000000 0.034782 0.000000
0.000000 0.000000 0.026086 0.000000
0.000000 0.000000 0.017391 0.000000
0.000000 0.000000 0.008695 0.000000
0.000000 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 54 k-points in BZ NKDIM = 54 number of bands NBANDS= 160
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 43904
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 52327
dimension x,y,z NGX = 28 NGY = 28 NGZ = 56
dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 224
ions per type = 4 4 16
NGX,Y,Z is equivalent to a cutoff of 9.15, 9.15, 8.10 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.30, 18.30, 16.19 a.u.
SYSTEM = Bulk_VBiO4_HSE06
POSCAR = Bulk_VBiO4_HSE06
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 = 1 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. 8.30 8.30 18.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-06 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 = 0 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= -0.592E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 50.94208.98 16.00
Ionic Valenz
ZVAL = 13.00 15.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.34 1.46 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 208.0000 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; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.16E-10 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.72
Fermi-wavevector in a.u.,A,eV,Ry = 1.452615 2.745044 28.709520 2.110090
Thomas-Fermi vector in A = 2.569976
Write flags
LWAVE = T 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 = 10 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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 56
reciprocal 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 : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.013
0.03930673 0.00000000 0.00000000 0.053
0.07861346 0.00000000 0.00000000 0.053
0.03930673 0.03930673 0.00000000 0.053
0.07861346 0.03930673 0.00000000 0.053
-0.07861346 0.03930673 0.00000000 0.053
0.07861346 0.07861346 0.00000000 0.053
0.00000000 0.00000000 0.02898468 0.027
0.03930673 0.00000000 0.02898468 0.107
0.07861346 0.00000000 0.02898468 0.107
0.03930673 0.03930673 0.02898468 0.107
0.07861346 0.03930673 0.02898468 0.107
-0.07861346 0.03930673 -0.02898468 0.107
0.07861346 0.07861346 0.02898468 0.107
0.00000000 0.09826683 0.00000000 0.000
0.00000000 0.08933349 0.00000000 0.000
0.00000000 0.08040013 0.00000000 0.000
0.00000000 0.07146679 0.00000000 0.000
0.00000000 0.06253343 0.00000000 0.000
0.00000000 0.05360009 0.00000000 0.000
0.00000000 0.04466674 0.00000000 0.000
0.00000000 0.03573340 0.00000000 0.000
0.00000000 0.02680004 0.00000000 0.000
0.00000000 0.01786670 0.00000000 0.000
0.00000000 0.00893334 0.00000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00893334 0.00000000 0.00000000 0.000
0.01786670 0.00000000 0.00000000 0.000
0.02680004 0.00000000 0.00000000 0.000
0.03573340 0.00000000 0.00000000 0.000
0.04466674 0.00000000 0.00000000 0.000
0.05360009 0.00000000 0.00000000 0.000
0.06253343 0.00000000 0.00000000 0.000
0.07146679 0.00000000 0.00000000 0.000
0.08040013 0.00000000 0.00000000 0.000
0.08933349 0.00000000 0.00000000 0.000
0.09826683 0.00000000 0.00000000 0.000
0.09007792 0.00000000 0.00362309 0.000
0.08188903 0.00000000 0.00724617 0.000
0.07370012 0.00000000 0.01086926 0.000
0.06551121 0.00000000 0.01449235 0.000
0.05732232 0.00000000 0.01811543 0.000
0.04913341 0.00000000 0.02173851 0.000
0.04094451 0.00000000 0.02536160 0.000
0.03275562 0.00000000 0.02898468 0.000
0.02456671 0.00000000 0.03260777 0.000
0.01637780 0.00000000 0.03623086 0.000
0.00818891 0.00000000 0.03985394 0.000
0.00000000 0.00000000 0.04347703 0.000
0.00000000 0.00000000 0.03478162 0.000
0.00000000 0.00000000 0.02608622 0.000
0.00000000 0.00000000 0.01739081 0.000
0.00000000 0.00000000 0.00869541 0.000
0.00000000 0.00000000 0.00000000 0.000
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.053
0.40000000 0.00000000 0.00000000 0.053
0.20000000 0.20000000 0.00000000 0.053
0.40000000 0.20000000 0.00000000 0.053
-0.40000000 0.20000000 0.00000000 0.053
0.40000000 0.40000000 0.00000000 0.053
0.00000000 0.00000000 0.33333330 0.027
0.20000000 0.00000000 0.33333330 0.107
0.40000000 0.00000000 0.33333330 0.107
0.20000000 0.20000000 0.33333330 0.107
0.40000000 0.20000000 0.33333330 0.107
-0.40000000 0.20000000 -0.33333330 0.107
0.40000000 0.40000000 0.33333330 0.107
0.00000000 0.50000000 0.00000000 0.000
0.00000000 0.45454550 0.00000000 0.000
0.00000000 0.40909090 0.00000000 0.000
0.00000000 0.36363640 0.00000000 0.000
0.00000000 0.31818180 0.00000000 0.000
0.00000000 0.27272730 0.00000000 0.000
0.00000000 0.22727270 0.00000000 0.000
0.00000000 0.18181820 0.00000000 0.000
0.00000000 0.13636360 0.00000000 0.000
0.00000000 0.09090910 0.00000000 0.000
0.00000000 0.04545450 0.00000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.04545450 0.00000000 0.00000000 0.000
0.09090910 0.00000000 0.00000000 0.000
0.13636360 0.00000000 0.00000000 0.000
0.18181820 0.00000000 0.00000000 0.000
0.22727270 0.00000000 0.00000000 0.000
0.27272730 0.00000000 0.00000000 0.000
0.31818180 0.00000000 0.00000000 0.000
0.36363640 0.00000000 0.00000000 0.000
0.40909090 0.00000000 0.00000000 0.000
0.45454550 0.00000000 0.00000000 0.000
0.50000000 0.00000000 0.00000000 0.000
0.45833330 0.00000000 0.04166670 0.000
0.41666670 0.00000000 0.08333330 0.000
0.37500000 0.00000000 0.12500000 0.000
0.33333330 0.00000000 0.16666670 0.000
0.29166670 0.00000000 0.20833330 0.000
0.25000000 0.00000000 0.25000000 0.000
0.20833330 0.00000000 0.29166670 0.000
0.16666670 0.00000000 0.33333330 0.000
0.12500000 0.00000000 0.37500000 0.000
0.08333330 0.00000000 0.41666670 0.000
0.04166670 0.00000000 0.45833330 0.000
0.00000000 0.00000000 0.50000000 0.000
0.00000000 0.00000000 0.40000000 0.000
0.00000000 0.00000000 0.30000000 0.000
0.00000000 0.00000000 0.20000000 0.000
0.00000000 0.00000000 0.10000000 0.000
0.00000000 0.00000000 0.00000000 0.000
position of ions in fractional coordinates (direct lattice)
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14154083 0.74997220 0.41973048
0.75002780 0.14154083 0.16973048
0.24997220 0.85845917 0.16973048
0.85845917 0.25002780 0.41973048
0.64154083 0.74997220 0.33026952
0.75002780 0.64154083 0.08026952
0.35845917 0.25002780 0.33026952
0.24997220 0.35845917 0.08026952
0.64154083 0.24997220 0.91973048
0.25002780 0.64154083 0.66973048
0.74997220 0.35845917 0.66973048
0.35845917 0.75002780 0.91973048
0.14154083 0.24997220 0.83026952
0.25002780 0.14154083 0.58026952
0.85845917 0.75002780 0.83026952
0.74997220 0.85845917 0.58026952
position of ions in cartesian coordinates (Angst):
2.54409349 2.54409349 0.00000000
2.54409349 0.00000000 2.87508158
0.00000000 0.00000000 5.75016317
0.00000000 2.54409349 8.62524475
0.00000000 0.00000000 0.00000000
0.00000000 2.54409349 2.87508158
2.54409349 2.54409349 5.75016317
2.54409349 0.00000000 8.62524475
0.72018621 3.81599878 4.82703749
3.81628169 0.72018621 1.95195591
1.27190529 4.36800077 1.95195591
4.36800077 1.27218820 4.82703749
3.26427970 3.81599878 3.79820726
3.81628169 3.26427970 0.92312567
1.82390728 1.27218820 3.79820726
1.27190529 1.82390728 0.92312567
3.26427970 1.27190529 10.57720066
1.27218820 3.26427970 7.70211907
3.81599878 1.82390728 7.70211907
1.82390728 3.81628169 10.57720066
0.72018621 1.27190529 9.54837042
1.27218820 0.72018621 6.67328884
4.36800077 3.81628169 9.54837042
3.81599878 4.36800077 6.67328884
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5425
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 5417
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 5412
k-point 4 : 0.2000 0.2000 0.0000 plane waves: 5406
k-point 5 : 0.4000 0.2000 0.0000 plane waves: 5422
k-point 6 : -0.4000 0.2000 0.0000 plane waves: 5422
k-point 7 : 0.4000 0.4000 0.0000 plane waves: 5382
k-point 8 : 0.0000 0.0000 0.3333 plane waves: 5434
k-point 9 : 0.2000 0.0000 0.3333 plane waves: 5408
k-point 10 : 0.4000 0.0000 0.3333 plane waves: 5416
k-point 11 : 0.2000 0.2000 0.3333 plane waves: 5404
k-point 12 : 0.4000 0.2000 0.3333 plane waves: 5398
k-point 13 : -0.4000 0.2000-0.3333 plane waves: 5398
k-point 14 : 0.4000 0.4000 0.3333 plane waves: 5415
k-point 15 : 0.0000 0.5000 0.0000 plane waves: 5408
k-point 16 : 0.0000 0.4545 0.0000 plane waves: 5400
k-point 17 : 0.0000 0.4091 0.0000 plane waves: 5412
k-point 18 : 0.0000 0.3636 0.0000 plane waves: 5388
k-point 19 : 0.0000 0.3182 0.0000 plane waves: 5392
k-point 20 : 0.0000 0.2727 0.0000 plane waves: 5397
k-point 21 : 0.0000 0.2273 0.0000 plane waves: 5399
k-point 22 : 0.0000 0.1818 0.0000 plane waves: 5419
k-point 23 : 0.0000 0.1364 0.0000 plane waves: 5421
k-point 24 : 0.0000 0.0909 0.0000 plane waves: 5419
k-point 25 : 0.0000 0.0455 0.0000 plane waves: 5429
k-point 26 : 0.0000 0.0000 0.0000 plane waves: 5425
k-point 27 : 0.0455 0.0000 0.0000 plane waves: 5429
k-point 28 : 0.0909 0.0000 0.0000 plane waves: 5419
k-point 29 : 0.1364 0.0000 0.0000 plane waves: 5421
k-point 30 : 0.1818 0.0000 0.0000 plane waves: 5419
k-point 31 : 0.2273 0.0000 0.0000 plane waves: 5399
k-point 32 : 0.2727 0.0000 0.0000 plane waves: 5397
k-point 33 : 0.3182 0.0000 0.0000 plane waves: 5392
k-point 34 : 0.3636 0.0000 0.0000 plane waves: 5388
k-point 35 : 0.4091 0.0000 0.0000 plane waves: 5412
k-point 36 : 0.4545 0.0000 0.0000 plane waves: 5400
k-point 37 : 0.5000 0.0000 0.0000 plane waves: 5408
k-point 38 : 0.4583 0.0000 0.0417 plane waves: 5399
k-point 39 : 0.4167 0.0000 0.0833 plane waves: 5421
k-point 40 : 0.3750 0.0000 0.1250 plane waves: 5409
k-point 41 : 0.3333 0.0000 0.1667 plane waves: 5410
k-point 42 : 0.2917 0.0000 0.2083 plane waves: 5400
k-point 43 : 0.2500 0.0000 0.2500 plane waves: 5396
k-point 44 : 0.2083 0.0000 0.2917 plane waves: 5409
k-point 45 : 0.1667 0.0000 0.3333 plane waves: 5415
k-point 46 : 0.1250 0.0000 0.3750 plane waves: 5425
k-point 47 : 0.0833 0.0000 0.4167 plane waves: 5428
k-point 48 : 0.0417 0.0000 0.4583 plane waves: 5422
k-point 49 : 0.0000 0.0000 0.5000 plane waves: 5390
k-point 50 : 0.0000 0.0000 0.4000 plane waves: 5426
k-point 51 : 0.0000 0.0000 0.3000 plane waves: 5442
k-point 52 : 0.0000 0.0000 0.2000 plane waves: 5441
k-point 53 : 0.0000 0.0000 0.1000 plane waves: 5433
k-point 54 : 0.0000 0.0000 0.0000 plane waves: 5425
maximum and minimum number of plane-waves per node : 465 436
maximum number of plane-waves: 5442
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 19
IXMIN= -8 IYMIN= -8 IZMIN= -19
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 60599. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 11192. kBytes
fftplans : 988. kBytes
grid : 939. kBytes
one-center: 62. kBytes
wavefun : 17418. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 17 NGY = 17 NGZ = 37
(NGX = 56 NGY = 56 NGZ =112)
gives a total of 10693 points
initial charge density was supplied:
number of electron 208.0000006 magnetization -0.0000008
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2454 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.265
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 35096
total energy-change (2. order) : 0.2569421E+04 (-0.8815035E+04)
number of electron 208.0000006 magnetization -0.0000008
augmentation part 208.0000006 magnetization -0.0000008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58893280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507437
PAW double counting = 25854.65972831 -25826.85034847
entropy T*S EENTRO = 0.00252817
eigenvalues EBANDS = 617.27552259
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2569.42063688 eV
energy without entropy = 2569.41810871 energy(sigma->0) = 2569.41979416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 35912
total energy-change (2. order) :-0.2362211E+04 (-0.2188030E+04)
number of electron 208.0000006 magnetization -0.0000008
augmentation part 208.0000006 magnetization -0.0000008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58893280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507437
PAW double counting = 25854.65972831 -25826.85034847
entropy T*S EENTRO = 0.00474247
eigenvalues EBANDS = -1744.93752598
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.20980261 eV
energy without entropy = 207.20506014 energy(sigma->0) = 207.20822179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 37864
total energy-change (2. order) :-0.3630227E+03 (-0.3249061E+03)
number of electron 208.0000006 magnetization -0.0000008
augmentation part 208.0000006 magnetization -0.0000008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58893280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507437
PAW double counting = 25854.65972831 -25826.85034847
entropy T*S EENTRO = 0.01232064
eigenvalues EBANDS = -2107.96783999
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.81293322 eV
energy without entropy = -155.82525386 energy(sigma->0) = -155.81704010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 39248
total energy-change (2. order) :-0.2154373E+02 (-0.2114470E+02)
number of electron 208.0000006 magnetization -0.0000008
augmentation part 208.0000006 magnetization -0.0000008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58893280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507437
PAW double counting = 25854.65972831 -25826.85034847
entropy T*S EENTRO = 0.01302424
eigenvalues EBANDS = -2129.51227117
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.35666081 eV
energy without entropy = -177.36968505 energy(sigma->0) = -177.36100222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 43920
total energy-change (2. order) :-0.6213256E+00 (-0.6205839E+00)
number of electron 208.0000006 magnetization 0.0000674
augmentation part 51.9218360 magnetization -0.0011562
Broyden mixing:
rms(total) = 0.19370E-01 rms(broyden)= 0.19354E-01
rms(prec ) = 0.19894E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58893280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507437
PAW double counting = 25854.65972831 -25826.85034847
entropy T*S EENTRO = 0.01301374
eigenvalues EBANDS = -2130.13358624
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.97798638 eV
energy without entropy = -177.99100012 energy(sigma->0) = -177.98232429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 46471
total energy-change (2. order) : 0.3796206E-01 (-0.1392413E-01)
number of electron 208.0000006 magnetization 0.0000776
augmentation part 51.9082232 magnetization -0.0000640
Broyden mixing:
rms(total) = 0.12983E-01 rms(broyden)= 0.12970E-01
rms(prec ) = 0.13813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.31462214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.68655922
PAW double counting = 25860.25915922 -25832.60269077
entropy T*S EENTRO = 0.01302522
eigenvalues EBANDS = -2130.19851978
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94002432 eV
energy without entropy = -177.95304953 energy(sigma->0) = -177.94436606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 62709
total energy-change (2. order) :-0.7608541E-02 (-0.7876100E-02)
number of electron 208.0000006 magnetization 0.0000637
augmentation part 51.9096610 magnetization 0.0001691
Broyden mixing:
rms(total) = 0.53654E-02 rms(broyden)= 0.53563E-02
rms(prec ) = 0.60671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5681
0.5681 0.5681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.10108247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.68277955
PAW double counting = 25863.56974653 -25835.92249213
entropy T*S EENTRO = 0.01301680
eigenvalues EBANDS = -2130.40666587
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94763286 eV
energy without entropy = -177.96064966 energy(sigma->0) = -177.95197179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 61463
total energy-change (2. order) :-0.3674011E-03 (-0.4461384E-03)
number of electron 208.0000006 magnetization 0.0000550
augmentation part 51.9025627 magnetization 0.0000428
Broyden mixing:
rms(total) = 0.60817E-02 rms(broyden)= 0.60814E-02
rms(prec ) = 0.63809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
0.6243 0.6243 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.34393913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.69357138
PAW double counting = 25862.10418573 -25834.44541972
entropy T*S EENTRO = 0.01302053
eigenvalues EBANDS = -2130.18648377
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94800026 eV
energy without entropy = -177.96102079 energy(sigma->0) = -177.95234044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 62745
total energy-change (2. order) :-0.6048570E-04 (-0.7193775E-04)
number of electron 208.0000006 magnetization 0.0000486
augmentation part 51.9028773 magnetization 0.0000263
Broyden mixing:
rms(total) = 0.45098E-02 rms(broyden)= 0.45097E-02
rms(prec ) = 0.46883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5839
0.7197 0.7197 0.4850 0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.38068833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.69604482
PAW double counting = 25861.27926226 -25833.61047988
entropy T*S EENTRO = 0.01301896
eigenvalues EBANDS = -2130.16228330
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94806075 eV
energy without entropy = -177.96107971 energy(sigma->0) = -177.95240040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60550
total energy-change (2. order) :-0.2718822E-05 (-0.6456414E-05)
number of electron 208.0000006 magnetization 0.0000378
augmentation part 51.9017920 magnetization 0.0000188
Broyden mixing:
rms(total) = 0.44494E-02 rms(broyden)= 0.44494E-02
rms(prec ) = 0.46256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
1.0764 1.0764 0.5765 0.5765 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.42466637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.69745834
PAW double counting = 25860.74172138 -25833.06520552
entropy T*S EENTRO = 0.01301964
eigenvalues EBANDS = -2130.12745566
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94806347 eV
energy without entropy = -177.96108311 energy(sigma->0) = -177.95240335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58824
total energy-change (2. order) : 0.4203554E-05 (-0.1233154E-05)
number of electron 208.0000006 magnetization 0.0000287
augmentation part 51.9014833 magnetization 0.0000123
Broyden mixing:
rms(total) = 0.34114E-02 rms(broyden)= 0.34114E-02
rms(prec ) = 0.35291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
1.3010 1.3010 0.6924 0.6924 0.5481 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.48396118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70019999
PAW double counting = 25859.84818995 -25832.15929947
entropy T*S EENTRO = 0.01301946
eigenvalues EBANDS = -2130.08327273
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805926 eV
energy without entropy = -177.96107872 energy(sigma->0) = -177.95239908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51018
total energy-change (2. order) : 0.2230438E-05 (-0.4451400E-06)
number of electron 208.0000006 magnetization 0.0000227
augmentation part 51.9012172 magnetization 0.0000081
Broyden mixing:
rms(total) = 0.25804E-02 rms(broyden)= 0.25803E-02
rms(prec ) = 0.26526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
1.4461 1.4461 0.7813 0.7813 0.3527 0.5668 0.5668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.52671201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70241921
PAW double counting = 25859.15742858 -25831.46192206
entropy T*S EENTRO = 0.01301929
eigenvalues EBANDS = -2130.04935475
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805703 eV
energy without entropy = -177.96107632 energy(sigma->0) = -177.95239680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57075
total energy-change (2. order) : 0.7737835E-06 (-0.1094861E-06)
number of electron 208.0000006 magnetization 0.0000057
augmentation part 51.9011696 magnetization -0.0000072
Broyden mixing:
rms(total) = 0.20726E-02 rms(broyden)= 0.20725E-02
rms(prec ) = 0.21255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
1.9694 1.9694 1.1111 1.1111 0.7236 0.7236 0.3537 0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.54168764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70314505
PAW double counting = 25858.88409140 -25831.18580525
entropy T*S EENTRO = 0.01301922
eigenvalues EBANDS = -2130.03788375
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805626 eV
energy without entropy = -177.96107548 energy(sigma->0) = -177.95239600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 43210
total energy-change (2. order) : 0.1736902E-05 (-0.1339956E-06)
number of electron 208.0000006 magnetization 0.0000016
augmentation part 51.9009953 magnetization -0.0000025
Broyden mixing:
rms(total) = 0.59571E-03 rms(broyden)= 0.59549E-03
rms(prec ) = 0.60900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
2.0912 2.0912 1.1881 1.1881 0.7585 0.7585 0.3538 0.5740 0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57892704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70484532
PAW double counting = 25858.14941768 -25830.44360145
entropy T*S EENTRO = 0.01301910
eigenvalues EBANDS = -2130.00987284
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805452 eV
energy without entropy = -177.96107362 energy(sigma->0) = -177.95239422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49058
total energy-change (2. order) : 0.1913941E-06 (-0.3394972E-07)
number of electron 208.0000006 magnetization -0.0000002
augmentation part 51.9009493 magnetization -0.0000026
Broyden mixing:
rms(total) = 0.26179E-03 rms(broyden)= 0.26138E-03
rms(prec ) = 0.27100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.1976 2.1976 1.4026 1.4026 0.9434 0.9434 0.3537 0.7014 0.7014 0.5977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58668403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70524422
PAW double counting = 25858.04039352 -25830.33353880
entropy T*S EENTRO = 0.01301907
eigenvalues EBANDS = -2130.00355303
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805433 eV
energy without entropy = -177.96107340 energy(sigma->0) = -177.95239402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49706
total energy-change (2. order) :-0.1666922E-07 (-0.7539719E-08)
number of electron 208.0000006 magnetization -0.0000001
augmentation part 51.9009318 magnetization -0.0000003
Broyden mixing:
rms(total) = 0.11734E-03 rms(broyden)= 0.11649E-03
rms(prec ) = 0.12920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.2618 2.2618 1.5388 1.5388 1.1355 1.1355 0.3537 0.8231 0.8231 0.6425
0.6425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58592993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70516872
PAW double counting = 25858.10808669 -25830.40152725
entropy T*S EENTRO = 0.01301910
eigenvalues EBANDS = -2130.00393639
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805435 eV
energy without entropy = -177.96107344 energy(sigma->0) = -177.95239405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 35869
total energy-change (2. order) :-0.1528024E-06 (-0.3636294E-08)
number of electron 208.0000006 magnetization 0.0000001
augmentation part 51.9009481 magnetization 0.0000004
Broyden mixing:
rms(total) = 0.33390E-04 rms(broyden)= 0.30296E-04
rms(prec ) = 0.33358E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
2.5794 2.5794 1.5356 1.5356 1.1784 1.1784 0.3537 0.7964 0.7964 0.8123
0.6761 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57918651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70479589
PAW double counting = 25858.26845242 -25830.56320611
entropy T*S EENTRO = 0.01301915
eigenvalues EBANDS = -2130.00899407
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805450 eV
energy without entropy = -177.96107365 energy(sigma->0) = -177.95239422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 26123
total energy-change (2. order) :-0.6031041E-07 (-0.8358355E-09)
number of electron 208.0000006 magnetization 0.0000000
augmentation part 51.9009544 magnetization -0.0000001
Broyden mixing:
rms(total) = 0.16141E-04 rms(broyden)= 0.79760E-05
rms(prec ) = 0.86737E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.6032 2.6032 1.5057 1.5057 1.4070 1.4070 0.3537 0.9474 0.9474 0.7565
0.7565 0.6269 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57744667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70469917
PAW double counting = 25858.32055713 -25830.61572199
entropy T*S EENTRO = 0.01301917
eigenvalues EBANDS = -2130.01022608
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805456 eV
energy without entropy = -177.96107373 energy(sigma->0) = -177.95239428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 26192
total energy-change (2. order) :-0.4842150E-08 (-0.5533949E-09)
number of electron 208.0000006 magnetization 0.0000000
augmentation part 51.9009544 magnetization -0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57828267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70474959
PAW double counting = 25858.31599037 -25830.61114553
entropy T*S EENTRO = 0.01301916
eigenvalues EBANDS = -2130.00945021
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94805456 eV
energy without entropy = -177.96107373 energy(sigma->0) = -177.95239429
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9956 1.0856 0.7215
(the norm of the test charge is 1.0000)
1 -75.6041 2 -75.6041 3 -75.6041 4 -75.6041 5-104.9295
6-104.9295 7-104.9295 8-104.9295 9 -69.2744 10 -69.2744
11 -69.2744 12 -69.2744 13 -69.2744 14 -69.2744 15 -69.2744
16 -69.2744 17 -69.2744 18 -69.2744 19 -69.2744 20 -69.2744
21 -69.2744 22 -69.2744 23 -69.2744 24 -69.2744
E-fermi : 5.2681 XC(G=0): -11.0405 alpha+bet :-12.6544
Fermi energy: 5.2681466537
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -59.2405 1.00000
2 -59.2404 1.00000
3 -59.2404 1.00000
4 -59.2396 1.00000
5 -33.1992 1.00000
6 -33.1992 1.00000
7 -33.1967 1.00000
8 -33.1967 1.00000
9 -33.1942 1.00000
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11 -33.1925 1.00000
12 -33.1925 1.00000
13 -33.1740 1.00000
14 -33.1683 1.00000
15 -33.1683 1.00000
16 -33.1614 1.00000
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18 -16.8523 1.00000
19 -16.8523 1.00000
20 -16.8447 1.00000
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24 -16.7926 1.00000
25 -16.7878 1.00000
26 -16.7784 1.00000
27 -16.7784 1.00000
28 -16.7749 1.00000
29 -16.7749 1.00000
30 -16.7746 1.00000
31 -16.7688 1.00000
32 -16.7377 1.00000
33 -16.7377 1.00000
34 -16.7362 1.00000
35 -16.7253 1.00000
36 -16.7253 1.00000
37 -13.2465 1.00000
38 -12.7602 1.00000
39 -12.7602 1.00000
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42 -11.7864 1.00000
43 -11.6518 1.00000
44 -11.6518 1.00000
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48 -11.4026 1.00000
49 -11.4026 1.00000
50 -11.3909 1.00000
51 -11.3035 1.00000
52 -11.3035 1.00000
53 -4.7798 1.00000
54 -4.2077 1.00000
55 -4.2077 1.00000
56 -3.7500 1.00000
57 -0.3791 1.00000
58 0.1976 1.00000
59 0.1976 1.00000
60 0.2242 1.00000
61 0.2552 1.00000
62 0.2552 1.00000
63 0.5581 1.00000
64 0.5581 1.00000
65 0.9443 1.00000
66 1.1653 1.00000
67 1.1653 1.00000
68 1.3059 1.00000
69 1.3059 1.00000
70 1.4216 1.00000
71 1.4216 1.00000
72 1.6955 1.00000
73 1.7500 1.00000
74 1.7500 1.00000
75 1.7626 1.00000
76 1.8155 1.00000
77 1.8155 1.00000
78 2.0272 1.00000
79 2.0272 1.00000
80 2.1479 1.00000
81 2.1809 1.00000
82 2.1809 1.00000
83 2.5267 1.00000
84 2.5267 1.00000
85 2.6928 1.00000
86 2.7859 1.00000
87 2.9381 1.00000
88 2.9381 1.00000
89 3.1464 1.00000
90 3.1464 1.00000
91 3.4314 1.00000
92 3.4558 1.00000
93 3.5183 1.00000
94 3.5183 1.00000
95 4.0582 1.00000
96 4.0582 1.00000
97 4.0951 1.00000
98 4.0951 1.00000
99 4.1397 1.00000
100 4.3270 1.00000
101 4.3270 1.00000
102 4.3975 1.00000
103 4.3975 1.00000
104 4.6142 1.00002
105 7.4415 -0.00000
106 7.9139 -0.00000
107 8.0031 -0.00000
108 8.0031 -0.00000
109 8.0750 -0.00000
110 8.0750 -0.00000
111 8.1580 -0.00000
112 8.4779 -0.00000
113 8.6378 -0.00000
114 8.6378 -0.00000
115 9.2140 -0.00000
116 9.2140 -0.00000
117 9.2687 -0.00000
118 9.3206 -0.00000
119 9.3317 -0.00000
120 9.3317 -0.00000
121 9.7898 -0.00000
122 9.7898 -0.00000
123 10.1830 -0.00000
124 10.1830 -0.00000
125 10.3769 -0.00000
126 10.3769 -0.00000
127 10.6496 0.00000
128 10.6496 0.00000
129 11.4533 0.00000
130 11.4533 0.00000
131 11.6841 0.00000
132 11.6841 0.00000
133 11.9340 0.00000
134 11.9340 0.00000
135 12.3386 0.00000
136 12.7458 0.00000
137 13.3499 0.00000
138 15.2613 0.00000
139 15.2949 0.00000
140 15.2949 0.00000
141 16.0203 0.00000
142 16.0203 0.00000
143 16.0401 0.00000
144 16.2601 0.00000
145 18.2174 0.00000
146 18.2179 0.00000
147 18.6734 0.00000
148 18.7885 0.00000
149 18.7894 0.00000
150 18.8203 0.00000
151 19.4634 0.00000
152 19.7264 0.00000
153 19.7436 0.00000
154 19.7456 0.00000
155 19.7623 0.00000
156 19.8339 0.00000
157 20.2566 0.00000
158 20.2938 0.00000
159 20.3220 0.00000
160 20.4269 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -59.2406 1.00000
2 -59.2403 1.00000
3 -59.2402 1.00000
4 -59.2398 1.00000
5 -33.1987 1.00000
6 -33.1986 1.00000
7 -33.1969 1.00000
8 -33.1966 1.00000
9 -33.1951 1.00000
10 -33.1942 1.00000
11 -33.1928 1.00000
12 -33.1925 1.00000
13 -33.1735 1.00000
14 -33.1686 1.00000
15 -33.1674 1.00000
16 -33.1621 1.00000
17 -16.8644 1.00000
18 -16.8585 1.00000
19 -16.8482 1.00000
20 -16.8399 1.00000
21 -16.8369 1.00000
22 -16.8121 1.00000
23 -16.8053 1.00000
24 -16.8000 1.00000
25 -16.7859 1.00000
26 -16.7779 1.00000
27 -16.7777 1.00000
28 -16.7772 1.00000
29 -16.7728 1.00000
30 -16.7680 1.00000
31 -16.7628 1.00000
32 -16.7406 1.00000
33 -16.7383 1.00000
34 -16.7350 1.00000
35 -16.7327 1.00000
36 -16.7267 1.00000
37 -13.1334 1.00000
38 -12.6711 1.00000
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42 -11.7543 1.00000
43 -11.7302 1.00000
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45 -11.6089 1.00000
46 -11.5060 1.00000
47 -11.4631 1.00000
48 -11.4286 1.00000
49 -11.3961 1.00000
50 -11.3440 1.00000
51 -11.3121 1.00000
52 -11.3077 1.00000
53 -4.7226 1.00000
54 -4.2470 1.00000
55 -4.1611 1.00000
56 -3.7839 1.00000
57 -0.2944 1.00000
58 -0.0436 1.00000
59 0.1102 1.00000
60 0.2671 1.00000
61 0.4511 1.00000
62 0.4907 1.00000
63 0.6048 1.00000
64 0.6522 1.00000
65 0.7977 1.00000
66 1.0195 1.00000
67 1.1174 1.00000
68 1.2370 1.00000
69 1.3183 1.00000
70 1.4404 1.00000
71 1.4405 1.00000
72 1.6023 1.00000
73 1.6192 1.00000
74 1.6503 1.00000
75 1.6814 1.00000
76 1.8543 1.00000
77 1.9401 1.00000
78 2.1157 1.00000
79 2.1687 1.00000
80 2.2233 1.00000
81 2.3368 1.00000
82 2.3873 1.00000
83 2.4509 1.00000
84 2.4892 1.00000
85 2.5092 1.00000
86 2.7076 1.00000
87 2.9367 1.00000
88 3.0129 1.00000
89 3.0235 1.00000
90 3.2477 1.00000
91 3.2570 1.00000
92 3.5668 1.00000
93 3.6323 1.00000
94 3.6654 1.00000
95 3.9297 1.00000
96 3.9337 1.00000
97 4.0936 1.00000
98 4.2546 1.00000
99 4.2558 1.00000
100 4.3655 1.00000
101 4.3885 1.00000
102 4.3968 1.00000
103 4.4234 1.00000
104 4.5589 1.00000
105 7.4691 -0.00000
106 7.8023 -0.00000
107 7.8151 -0.00000
108 7.8584 -0.00000
109 8.0520 -0.00000
110 8.0866 -0.00000
111 8.0994 -0.00000
112 8.1422 -0.00000
113 8.7856 -0.00000
114 8.8669 -0.00000
115 8.8745 -0.00000
116 9.0692 -0.00000
117 9.3676 -0.00000
118 9.3779 -0.00000
119 9.5038 -0.00000
120 9.5918 -0.00000
121 9.6405 -0.00000
122 9.6811 -0.00000
123 9.8618 -0.00000
124 10.0355 -0.00000
125 10.3648 -0.00000
126 10.3925 -0.00000
127 10.6259 0.00000
128 10.6981 0.00000
129 11.4894 0.00000
130 11.5940 0.00000
131 11.6750 0.00000
132 11.7192 0.00000
133 11.9458 0.00000
134 12.1877 0.00000
135 12.4067 0.00000
136 12.7554 0.00000
137 14.0924 0.00000
138 15.3833 0.00000
139 15.4756 0.00000
140 15.4935 0.00000
141 15.9870 0.00000
142 16.2444 0.00000
143 16.2656 0.00000
144 16.2705 0.00000
145 17.9554 0.00000
146 18.0870 0.00000
147 18.4174 0.00000
148 18.4636 0.00000
149 18.5651 0.00000
150 18.7936 0.00000
151 19.1218 0.00000
152 19.5915 0.00000
153 19.6301 0.00000
154 19.7348 0.00000
155 19.7755 0.00000
156 19.8057 0.00000
157 19.8236 0.00000
158 20.0277 0.00000
159 20.2805 0.00000
160 20.4275 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -59.2405 1.00000
2 -59.2404 1.00000
3 -59.2401 1.00000
4 -59.2400 1.00000
5 -33.1982 1.00000
6 -33.1980 1.00000
7 -33.1977 1.00000
8 -33.1965 1.00000
9 -33.1960 1.00000
10 -33.1944 1.00000
11 -33.1935 1.00000
12 -33.1928 1.00000
13 -33.1718 1.00000
14 -33.1698 1.00000
15 -33.1655 1.00000
16 -33.1635 1.00000
17 -16.8652 1.00000
18 -16.8637 1.00000
19 -16.8373 1.00000
20 -16.8278 1.00000
21 -16.8263 1.00000
22 -16.8224 1.00000
23 -16.8202 1.00000
24 -16.8062 1.00000
25 -16.7865 1.00000
26 -16.7784 1.00000
27 -16.7746 1.00000
28 -16.7727 1.00000
29 -16.7658 1.00000
30 -16.7605 1.00000
31 -16.7531 1.00000
32 -16.7488 1.00000
33 -16.7464 1.00000
34 -16.7408 1.00000
35 -16.7330 1.00000
36 -16.7302 1.00000
37 -12.8185 1.00000
38 -12.4503 1.00000
39 -12.3886 1.00000
40 -12.3629 1.00000
41 -12.1414 1.00000
42 -12.0267 1.00000
43 -11.7546 1.00000
44 -11.6728 1.00000
45 -11.6078 1.00000
46 -11.5781 1.00000
47 -11.5004 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.012 0.004 0.000 -0.000 -0.000 -0.000 0.000 0.000
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-0.000 0.000 0.000 -0.030 0.000 -0.000 0.010 -0.000
pseudopotential strength for first ion, spin component: 2
-18.108 11.924 -0.000 0.000 0.000 0.000 -0.000 -0.000
11.924 3.208 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -30.179 -0.000 -0.000 9.291 0.000 0.000
0.000 -0.000 -0.000 -30.194 -0.000 0.000 9.302 0.000
0.000 -0.000 -0.000 -0.000 -30.179 0.000 0.000 9.291
0.000 -0.000 9.291 0.000 0.000 4.993 -0.000 -0.000
-0.000 0.000 0.000 9.302 0.000 -0.000 4.989 -0.000
-0.000 0.000 0.000 0.000 9.291 -0.000 -0.000 4.993
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total augmentation occupancy for first ion, spin component: 1
1.992 -0.082 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 0.000 0.000 0.000 0.000 0.015
-0.082 1.983 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.491 -0.000 0.000 0.000 0.000 0.368
0.000 0.000 1.980 0.000 -0.000 -0.073 0.000 -0.000 0.000 -0.034 -0.000 0.055 -0.000 0.000 0.039 -0.000
0.000 0.000 0.000 1.981 0.000 0.000 -0.071 0.000 0.055 0.000 -0.000 0.000 0.035 -0.063 0.000 0.000
0.000 0.000 0.000 0.000 1.980 0.000 0.000 -0.073 0.000 0.055 0.000 0.034 0.000 0.000 -0.063 0.000
0.000 0.000 -0.073 0.000 0.000 0.226 0.000 -0.000 -0.000 -0.571 -0.000 0.944 0.000 0.000 0.413 0.000
0.000 0.000 0.000 -0.071 0.000 0.000 0.190 0.000 0.937 0.000 0.000 -0.000 0.543 -0.686 0.000 0.000
0.000 0.000 -0.000 0.000 -0.073 0.000 0.000 0.226 0.000 0.944 0.000 0.571 0.000 0.000 -0.689 -0.000
0.000 0.000 0.000 0.055 0.000 -0.000 0.937 0.000 14.001 0.000 0.000 -0.000 4.877 -9.983 0.000 0.000
0.000 0.000 -0.034 0.000 0.055 -0.571 0.000 0.944 0.000 14.309 0.000 0.000 0.000 0.000 -10.186 -0.000
-0.016 -0.491 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 5.242 0.000 0.000 0.000 -0.000 -3.214
0.000 -0.000 0.055 0.000 0.034 0.944 -0.000 0.571 -0.000 -0.000 0.000 14.309 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.035 0.000 0.000 0.543 0.000 4.877 0.000 -0.000 0.000 8.806 -3.776 0.000 0.000
0.000 0.000 0.000 -0.063 0.000 0.000 -0.686 0.000 -9.983 0.000 -0.000 0.000 -3.776 7.244 0.000 0.000
0.000 0.000 0.039 0.000 -0.063 0.413 0.000 -0.689 0.000 -10.186 -0.000 0.000 0.000 0.000 7.390 -0.000
0.015 0.368 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -3.214 0.000 0.000 0.000 -0.000 2.013
0.000 -0.000 -0.063 0.000 -0.039 -0.689 0.000 -0.413 0.000 -0.000 0.000 -10.186 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 -0.038 0.000 -0.000 -0.403 0.000 -3.777 0.000 0.000 0.000 -5.890 2.940 0.000 0.000
total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.396 6.421 3.227 12.044
2 2.396 6.421 3.227 12.044
3 2.396 6.421 3.227 12.044
4 2.396 6.421 3.227 12.044
5 1.694 0.722 10.027 12.443
6 1.694 0.722 10.027 12.443
7 1.694 0.722 10.027 12.443
8 1.694 0.722 10.027 12.443
9 1.610 3.454 0.000 5.064
10 1.610 3.454 0.000 5.064
11 1.610 3.454 0.000 5.064
12 1.610 3.454 0.000 5.064
13 1.610 3.454 0.000 5.064
14 1.610 3.454 0.000 5.064
15 1.610 3.454 0.000 5.064
16 1.610 3.454 0.000 5.064
17 1.610 3.454 0.000 5.064
18 1.610 3.454 0.000 5.064
19 1.610 3.454 0.000 5.064
20 1.610 3.454 0.000 5.064
21 1.610 3.454 0.000 5.064
22 1.610 3.454 0.000 5.064
23 1.610 3.454 0.000 5.064
24 1.610 3.454 0.000 5.064
--------------------------------------------------
tot 42.127 83.838 53.016 178.980
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 0.000
7 0.000 0.000 -0.000 0.000
8 0.000 0.000 -0.000 0.000
9 -0.000 -0.000 0.000 -0.000
10 -0.000 -0.000 0.000 -0.000
11 -0.000 -0.000 0.000 -0.000
12 -0.000 -0.000 0.000 -0.000
13 -0.000 -0.000 0.000 -0.000
14 -0.000 -0.000 0.000 -0.000
15 -0.000 -0.000 0.000 -0.000
16 -0.000 -0.000 0.000 -0.000
17 -0.000 -0.000 0.000 -0.000
18 -0.000 -0.000 0.000 -0.000
19 -0.000 -0.000 0.000 -0.000
20 -0.000 -0.000 0.000 -0.000
21 -0.000 -0.000 0.000 -0.000
22 -0.000 -0.000 0.000 -0.000
23 -0.000 -0.000 0.000 -0.000
24 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.000 0.000 -0.000 0.000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -5.64296
E6 (eV) : -3.3460
E8 (eV) : -2.2969
% E8 : 40.70
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.282E-06 -.282E-06 -.182E-08 -.111E-12 0.111E-12 -.639E-13 0.000E+00 0.000E+00 -.694E-17 0.130E-12 0.193E-11 -.365E-11
0.282E-06 0.282E-06 0.183E-08 -.595E-13 0.941E-13 -.426E-13 -.813E-19 0.542E-19 0.694E-17 -.210E-12 -.183E-11 -.116E-11
-.282E-06 -.282E-06 -.182E-08 -.853E-13 0.853E-13 0.142E-12 0.108E-18 -.108E-18 -.694E-17 0.148E-12 0.194E-11 0.216E-11
0.282E-06 0.282E-06 0.183E-08 -.568E-13 0.924E-13 0.114E-12 -.271E-19 0.542E-19 0.694E-17 -.230E-12 -.189E-11 0.198E-11
0.981E-07 0.980E-07 -.628E-09 0.557E-13 -.364E-13 -.156E-12 -.217E-18 -.136E-18 0.000E+00 -.137E-12 -.109E-11 -.385E-11
-.981E-07 -.980E-07 0.629E-09 0.417E-13 -.560E-13 -.853E-13 0.217E-18 -.136E-18 0.000E+00 0.729E-13 0.102E-11 -.131E-11
0.981E-07 0.980E-07 -.625E-09 0.568E-13 -.284E-13 0.568E-13 0.651E-18 0.515E-18 0.000E+00 -.134E-12 -.108E-11 0.269E-11
-.981E-07 -.980E-07 0.633E-09 0.426E-13 -.568E-13 0.142E-12 -.651E-18 0.813E-19 0.000E+00 0.115E-12 0.109E-11 0.234E-11
-.588E+02 0.119E+03 0.868E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.866E+01 0.872E+01 0.486E-05 -.121E-04 -.598E-05
-.119E+03 -.588E+02 0.868E+02 0.128E+03 0.639E+02 -.955E+02 -.866E+01 -.511E+01 0.872E+01 0.121E-04 0.486E-05 -.598E-05
0.119E+03 0.588E+02 0.868E+02 -.128E+03 -.639E+02 -.955E+02 0.866E+01 0.511E+01 0.872E+01 -.121E-04 -.486E-05 -.598E-05
0.588E+02 -.119E+03 0.868E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.866E+01 0.872E+01 -.486E-05 0.121E-04 -.598E-05
-.588E+02 0.119E+03 -.868E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.866E+01 -.872E+01 0.486E-05 -.121E-04 0.598E-05
-.119E+03 -.588E+02 -.868E+02 0.128E+03 0.639E+02 0.955E+02 -.866E+01 -.511E+01 -.872E+01 0.121E-04 0.486E-05 0.598E-05
0.588E+02 -.119E+03 -.868E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.866E+01 -.872E+01 -.486E-05 0.121E-04 0.598E-05
0.119E+03 0.588E+02 -.868E+02 -.128E+03 -.639E+02 0.955E+02 0.866E+01 0.511E+01 -.872E+01 -.121E-04 -.486E-05 0.598E-05
-.588E+02 0.119E+03 0.868E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.866E+01 0.872E+01 0.486E-05 -.121E-04 -.598E-05
-.119E+03 -.588E+02 0.868E+02 0.128E+03 0.639E+02 -.955E+02 -.866E+01 -.511E+01 0.872E+01 0.121E-04 0.486E-05 -.598E-05
0.119E+03 0.588E+02 0.868E+02 -.128E+03 -.639E+02 -.955E+02 0.866E+01 0.511E+01 0.872E+01 -.121E-04 -.486E-05 -.598E-05
0.588E+02 -.119E+03 0.868E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.866E+01 0.872E+01 -.486E-05 0.121E-04 -.598E-05
-.588E+02 0.119E+03 -.868E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.866E+01 -.872E+01 0.486E-05 -.121E-04 0.598E-05
-.119E+03 -.588E+02 -.868E+02 0.128E+03 0.639E+02 0.955E+02 -.866E+01 -.511E+01 -.872E+01 0.121E-04 0.486E-05 0.598E-05
0.588E+02 -.119E+03 -.868E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.866E+01 -.872E+01 -.486E-05 0.121E-04 0.598E-05
0.119E+03 0.588E+02 -.868E+02 -.128E+03 -.639E+02 0.955E+02 0.866E+01 0.511E+01 -.872E+01 -.121E-04 -.486E-05 0.598E-05
-----------------------------------------------------------------------------------------------
0.147E-11 0.904E-11 0.363E-10 -.995E-13 -.853E-13 -.142E-12 0.000E+00 -.533E-14 -.355E-14 -.280E-12 -.421E-13 -.103E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54409 2.54409 0.00000 -0.000000 -0.000000 0.000000
2.54409 0.00000 2.87508 -0.000000 -0.000000 0.000000
0.00000 0.00000 5.75016 0.000000 -0.000000 0.000000
0.00000 2.54409 8.62524 0.000000 -0.000000 0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000
0.00000 2.54409 2.87508 0.000000 -0.000000 0.000000
2.54409 2.54409 5.75016 0.000000 -0.000000 0.000000
2.54409 0.00000 8.62524 -0.000000 -0.000000 0.000000
0.72019 3.81600 4.82704 0.010891 0.005516 0.008713
3.81628 0.72019 1.95196 -0.005516 0.010891 0.008713
1.27191 4.36800 1.95196 0.005516 -0.010891 0.008713
4.36800 1.27219 4.82704 -0.010891 -0.005516 0.008713
3.26428 3.81600 3.79821 0.010891 0.005516 -0.008713
3.81628 3.26428 0.92313 -0.005516 0.010891 -0.008713
1.82391 1.27219 3.79821 -0.010891 -0.005516 -0.008713
1.27191 1.82391 0.92313 0.005516 -0.010891 -0.008713
3.26428 1.27191 10.57720 0.010891 0.005516 0.008713
1.27219 3.26428 7.70212 -0.005516 0.010891 0.008713
3.81600 1.82391 7.70212 0.005516 -0.010891 0.008713
1.82391 3.81628 10.57720 -0.010891 -0.005516 0.008713
0.72019 1.27191 9.54837 0.010891 0.005516 -0.008713
1.27219 0.72019 6.67329 -0.005516 0.010891 -0.008713
4.36800 3.81628 9.54837 -0.010891 -0.005516 -0.008713
3.81600 4.36800 6.67329 0.005516 -0.010891 -0.008713
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -183.5910101372 eV
energy without entropy= -183.6040292989 energy(sigma->0) = -183.59534986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
total charge
# of ion s p d tot
------------------------------------------
1 2.396 6.421 3.227 12.044
2 2.396 6.421 3.227 12.044
3 2.396 6.421 3.227 12.044
4 2.396 6.421 3.227 12.044
5 1.694 0.722 10.027 12.443
6 1.694 0.722 10.027 12.443
7 1.694 0.722 10.027 12.443
8 1.694 0.722 10.027 12.443
9 1.610 3.454 0.000 5.064
10 1.610 3.454 0.000 5.064
11 1.610 3.454 0.000 5.064
12 1.610 3.454 0.000 5.064
13 1.610 3.454 0.000 5.064
14 1.610 3.454 0.000 5.064
15 1.610 3.454 0.000 5.064
16 1.610 3.454 0.000 5.064
17 1.610 3.454 0.000 5.064
18 1.610 3.454 0.000 5.064
19 1.610 3.454 0.000 5.064
20 1.610 3.454 0.000 5.064
21 1.610 3.454 0.000 5.064
22 1.610 3.454 0.000 5.064
23 1.610 3.454 0.000 5.064
24 1.610 3.454 0.000 5.064
--------------------------------------------------
tot 42.127 83.838 53.016 178.980
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 0.000
7 0.000 0.000 -0.000 0.000
8 0.000 0.000 -0.000 0.000
9 -0.000 -0.000 0.000 -0.000
10 -0.000 -0.000 0.000 -0.000
11 -0.000 -0.000 0.000 -0.000
12 -0.000 -0.000 0.000 -0.000
13 -0.000 -0.000 0.000 -0.000
14 -0.000 -0.000 0.000 -0.000
15 -0.000 -0.000 0.000 -0.000
16 -0.000 -0.000 0.000 -0.000
17 -0.000 -0.000 0.000 -0.000
18 -0.000 -0.000 0.000 -0.000
19 -0.000 -0.000 0.000 -0.000
20 -0.000 -0.000 0.000 -0.000
21 -0.000 -0.000 0.000 -0.000
22 -0.000 -0.000 0.000 -0.000
23 -0.000 -0.000 0.000 -0.000
24 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.000 0.000 -0.000 0.000
total amount of memory used by VASP MPI-rank0 60599. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 11192. kBytes
fftplans : 988. kBytes
grid : 939. kBytes
one-center: 62. kBytes
wavefun : 17418. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 359.176
User time (sec): 300.344
System time (sec): 58.832
Elapsed time (sec): 360.589
Maximum memory used (kb): 145524.
Average memory used (kb): N/A
Minor page faults: 46391
Major page faults: 0
Voluntary context switches: 7870