./Stage_1/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 2025.04.06 20:31:28
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
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = All
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 2.310
VDW_A1 = 0.383
VDW_A2 = 5.685
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 160
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
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: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.039306732 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.039306732 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.028984685 0.000000000 0.000000000 0.333333333
Length of vectors
0.039306732 0.039306732 0.028984685
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 4.000000
0.400000 0.000000 0.000000 4.000000
0.200000 0.200000 0.000000 4.000000
0.400000 0.200000 0.000000 4.000000
-0.400000 0.200000 0.000000 4.000000
0.400000 0.400000 0.000000 4.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 8.000000
0.400000 0.000000 0.333333 8.000000
0.200000 0.200000 0.333333 8.000000
0.400000 0.200000 0.333333 8.000000
-0.400000 0.200000 -0.333333 8.000000
0.400000 0.400000 0.333333 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.039307 0.000000 0.000000 4.000000
0.078613 0.000000 0.000000 4.000000
0.039307 0.039307 0.000000 4.000000
0.078613 0.039307 0.000000 4.000000
-0.078613 0.039307 0.000000 4.000000
0.078613 0.078613 0.000000 4.000000
0.000000 0.000000 0.028985 2.000000
0.039307 0.000000 0.028985 8.000000
0.078613 0.000000 0.028985 8.000000
0.039307 0.039307 0.028985 8.000000
0.078613 0.039307 0.028985 8.000000
-0.078613 0.039307 -0.028985 8.000000
0.078613 0.078613 0.028985 8.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 75 k-points in 1st BZ
the following 75 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.01333333 1 t-inv F
0.200000 0.000000 0.000000 0.01333333 2 t-inv F
0.400000 0.000000 0.000000 0.01333333 3 t-inv F
0.200000 0.200000 0.000000 0.01333333 4 t-inv F
0.400000 0.200000 0.000000 0.01333333 5 t-inv F
-0.400000 0.200000 0.000000 0.01333333 6 t-inv F
0.400000 0.400000 0.000000 0.01333333 7 t-inv F
0.000000 0.000000 0.333333 0.01333333 8 t-inv F
0.200000 0.000000 0.333333 0.01333333 9 t-inv F
0.400000 0.000000 0.333333 0.01333333 10 t-inv F
0.200000 0.200000 0.333333 0.01333333 11 t-inv F
0.400000 0.200000 0.333333 0.01333333 12 t-inv F
-0.400000 0.200000 -0.333333 0.01333333 13 t-inv F
0.400000 0.400000 0.333333 0.01333333 14 t-inv F
0.000000 -0.200000 0.000000 0.01333333 2 t-inv F
-0.200000 0.000000 0.000000 0.01333333 2 t-inv F
0.000000 0.200000 0.000000 0.01333333 2 t-inv F
0.000000 -0.400000 0.000000 0.01333333 3 t-inv F
-0.400000 0.000000 0.000000 0.01333333 3 t-inv F
0.000000 0.400000 0.000000 0.01333333 3 t-inv F
0.200000 -0.200000 0.000000 0.01333333 4 t-inv F
-0.200000 -0.200000 0.000000 0.01333333 4 t-inv F
-0.200000 0.200000 0.000000 0.01333333 4 t-inv F
0.200000 -0.400000 0.000000 0.01333333 5 t-inv F
-0.400000 -0.200000 0.000000 0.01333333 5 t-inv F
-0.200000 0.400000 0.000000 0.01333333 5 t-inv F
0.200000 0.400000 0.000000 0.01333333 6 t-inv F
0.400000 -0.200000 0.000000 0.01333333 6 t-inv F
-0.200000 -0.400000 0.000000 0.01333333 6 t-inv F
0.400000 -0.400000 0.000000 0.01333333 7 t-inv F
-0.400000 -0.400000 0.000000 0.01333333 7 t-inv F
-0.400000 0.400000 0.000000 0.01333333 7 t-inv F
0.000000 0.000000 -0.333333 0.01333333 8 t-inv F
0.000000 -0.200000 -0.333333 0.01333333 9 t-inv F
-0.200000 0.000000 0.333333 0.01333333 9 t-inv F
0.000000 0.200000 -0.333333 0.01333333 9 t-inv F
-0.200000 0.000000 -0.333333 0.01333333 9 t-inv F
0.000000 0.200000 0.333333 0.01333333 9 t-inv F
0.200000 0.000000 -0.333333 0.01333333 9 t-inv F
0.000000 -0.200000 0.333333 0.01333333 9 t-inv F
0.000000 -0.400000 -0.333333 0.01333333 10 t-inv F
-0.400000 0.000000 0.333333 0.01333333 10 t-inv F
0.000000 0.400000 -0.333333 0.01333333 10 t-inv F
-0.400000 0.000000 -0.333333 0.01333333 10 t-inv F
0.000000 0.400000 0.333333 0.01333333 10 t-inv F
0.400000 0.000000 -0.333333 0.01333333 10 t-inv F
0.000000 -0.400000 0.333333 0.01333333 10 t-inv F
0.200000 -0.200000 -0.333333 0.01333333 11 t-inv F
-0.200000 -0.200000 0.333333 0.01333333 11 t-inv F
-0.200000 0.200000 -0.333333 0.01333333 11 t-inv F
-0.200000 -0.200000 -0.333333 0.01333333 11 t-inv F
-0.200000 0.200000 0.333333 0.01333333 11 t-inv F
0.200000 0.200000 -0.333333 0.01333333 11 t-inv F
0.200000 -0.200000 0.333333 0.01333333 11 t-inv F
0.200000 -0.400000 -0.333333 0.01333333 12 t-inv F
-0.400000 -0.200000 0.333333 0.01333333 12 t-inv F
-0.200000 0.400000 -0.333333 0.01333333 12 t-inv F
-0.400000 -0.200000 -0.333333 0.01333333 12 t-inv F
-0.200000 0.400000 0.333333 0.01333333 12 t-inv F
0.400000 0.200000 -0.333333 0.01333333 12 t-inv F
0.200000 -0.400000 0.333333 0.01333333 12 t-inv F
0.200000 0.400000 0.333333 0.01333333 13 t-inv F
0.400000 -0.200000 -0.333333 0.01333333 13 t-inv F
-0.200000 -0.400000 0.333333 0.01333333 13 t-inv F
0.400000 -0.200000 0.333333 0.01333333 13 t-inv F
-0.200000 -0.400000 -0.333333 0.01333333 13 t-inv F
-0.400000 0.200000 0.333333 0.01333333 13 t-inv F
0.200000 0.400000 -0.333333 0.01333333 13 t-inv F
0.400000 -0.400000 -0.333333 0.01333333 14 t-inv F
-0.400000 -0.400000 0.333333 0.01333333 14 t-inv F
-0.400000 0.400000 -0.333333 0.01333333 14 t-inv F
-0.400000 -0.400000 -0.333333 0.01333333 14 t-inv F
-0.400000 0.400000 0.333333 0.01333333 14 t-inv F
0.400000 0.400000 -0.333333 0.01333333 14 t-inv F
0.400000 -0.400000 0.333333 0.01333333 14 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 75 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 = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 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 = -.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 = 3 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 = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 58 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 = T 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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
preconditioned conjugated gradient
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
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
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
old parameters found on file WAVECAR:
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
k-points in units of 2pi/SCALE and weight: Automatic mesh
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
k-points in reciprocal lattice and weights: Automatic mesh
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 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.107
0.40000000 0.00000000 0.33333333 0.107
0.20000000 0.20000000 0.33333333 0.107
0.40000000 0.20000000 0.33333333 0.107
-0.40000000 0.20000000 -0.33333333 0.107
0.40000000 0.40000000 0.33333333 0.107
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
maximum and minimum number of plane-waves per node : 474 432
maximum number of plane-waves: 5434
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)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.245 (default was 0.996)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 1.357 (default was 1.086)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
real space projection operators:
total allocation : 2620.56 KBytes
max/ min on nodes : 340.25 120.88
Maximum index for augmentation-charges in exchange 266
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 50423. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3138. kBytes
fftplans : 1129. kBytes
grid : 939. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 1049. kBytes
wavefun : 13977. 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
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2454 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
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 : 0
total energy-change (2. order) :-0.2209719E+03 (-0.6954233E+00)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.8177985 magnetization 0.0000586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57997754
-exchange EXHF = 611.66880657
-V(xc)+E(xc) XCENC = 713.31150663
PAW double counting = 26103.94819201 -26026.43087724
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2547.71629497
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -220.97185932 eV
energy without entropy = -220.97185932 energy(sigma->0) = -220.97185932
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7031994E+00 (-0.3021049E+00)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.8766380 magnetization 0.0000095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5730.30784735
-exchange EXHF = 612.43428458
-V(xc)+E(xc) XCENC = 712.48687407
PAW double counting = 26598.06318835 -26518.79234849
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2588.38599511
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -221.67505873 eV
energy without entropy = -221.67505873 energy(sigma->0) = -221.67505873
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3019785E+00 (-0.8999014E-01)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.8819404 magnetization -0.0001355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5722.88810782
-exchange EXHF = 612.55344445
-V(xc)+E(xc) XCENC = 712.04698006
PAW double counting = 26791.59386954 -26713.79187239
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2594.31813633
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -221.97703727 eV
energy without entropy = -221.97703727 energy(sigma->0) = -221.97703727
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9060158E-01 (-0.3559859E-01)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9657316 magnetization 0.0000583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5727.19341730
-exchange EXHF = 613.22328306
-V(xc)+E(xc) XCENC = 712.34521864
PAW double counting = 26784.11544194 -26705.69132705
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2591.69362337
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.06763885 eV
energy without entropy = -222.06763885 energy(sigma->0) = -222.06763885
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3566844E-01 (-0.1500910E-01)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9706690 magnetization -0.0000185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5736.02095703
-exchange EXHF = 613.65987168
-V(xc)+E(xc) XCENC = 712.70596165
PAW double counting = 26717.56850193 -26638.99416464
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2583.84930610
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.10330729 eV
energy without entropy = -222.10330729 energy(sigma->0) = -222.10330729
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1503697E-01 (-0.5212670E-02)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9752940 magnetization -0.0000011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.22774320
-exchange EXHF = 613.66846590
-V(xc)+E(xc) XCENC = 712.68427134
PAW double counting = 26689.82161337 -26611.18269023
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.70904665
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11834426 eV
energy without entropy = -222.11834426 energy(sigma->0) = -222.11834426
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5216780E-02 (-0.1648354E-02)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9908226 magnetization 0.0000269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5734.64729337
-exchange EXHF = 613.65112414
-V(xc)+E(xc) XCENC = 712.65877076
PAW double counting = 26702.56743541 -26623.76755004
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.41283315
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12356104 eV
energy without entropy = -222.12356104 energy(sigma->0) = -222.12356104
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1643151E-02 (-0.6021940E-03)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9879746 magnetization 0.0000219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5736.02019181
-exchange EXHF = 613.67733278
-V(xc)+E(xc) XCENC = 712.69863731
PAW double counting = 26710.89995199 -26632.10709634
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.10062335
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12520419 eV
energy without entropy = -222.12520419 energy(sigma->0) = -222.12520419
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6034229E-03 (-0.2513730E-03)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9891869 magnetization 0.0000202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.52033318
-exchange EXHF = 613.67584014
-V(xc)+E(xc) XCENC = 712.68742646
PAW double counting = 26715.32392880 -26636.55715285
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.56230220
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12580761 eV
energy without entropy = -222.12580761 energy(sigma->0) = -222.12580761
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2508452E-03 (-0.8192718E-04)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9896397 magnetization 0.0000137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.29090206
-exchange EXHF = 613.66380095
-V(xc)+E(xc) XCENC = 712.67568854
PAW double counting = 26712.61270134 -26633.88664533
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.72748713
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12605846 eV
energy without entropy = -222.12605846 energy(sigma->0) = -222.12605846
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8146552E-04 (-0.2383254E-04)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9889641 magnetization 0.0000080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.32239865
-exchange EXHF = 613.66461396
-V(xc)+E(xc) XCENC = 712.67649917
PAW double counting = 26709.57425484 -26630.86282569
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.68306877
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12613992 eV
energy without entropy = -222.12613992 energy(sigma->0) = -222.12613992
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2385298E-04 (-0.8020958E-05)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9887055 magnetization 0.0000044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27805510
-exchange EXHF = 613.66491621
-V(xc)+E(xc) XCENC = 712.67567419
PAW double counting = 26708.51187824 -26629.80274464
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.72461790
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12616378 eV
energy without entropy = -222.12616378 energy(sigma->0) = -222.12616378
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8080446E-05 (-0.3340283E-05)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9886369 magnetization 0.0000052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.25535819
-exchange EXHF = 613.66337185
-V(xc)+E(xc) XCENC = 712.67427601
PAW double counting = 26708.20520483 -26629.49644321
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.74400837
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617186 eV
energy without entropy = -222.12617186 energy(sigma->0) = -222.12617186
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3360772E-05 (-0.1402192E-05)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885930 magnetization 0.0000053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.26528275
-exchange EXHF = 613.66358528
-V(xc)+E(xc) XCENC = 712.67454105
PAW double counting = 26708.09847360 -26629.38821157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73606604
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617522 eV
energy without entropy = -222.12617522 energy(sigma->0) = -222.12617522
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1418553E-05 (-0.4500984E-06)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885707 magnetization 0.0000029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27345170
-exchange EXHF = 613.66426463
-V(xc)+E(xc) XCENC = 712.67508900
PAW double counting = 26708.02543370 -26629.31395807
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73033942
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617664 eV
energy without entropy = -222.12617664 energy(sigma->0) = -222.12617664
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4509529E-06 (-0.1701670E-06)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885617 magnetization 0.0000021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27299487
-exchange EXHF = 613.66432877
-V(xc)+E(xc) XCENC = 712.67513058
PAW double counting = 26707.99268874 -26629.28080992
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73130560
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617709 eV
energy without entropy = -222.12617709 energy(sigma->0) = -222.12617709
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1767221E-06 (-0.2215537E-06)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885431 magnetization 0.0000056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27170708
-exchange EXHF = 613.66429943
-V(xc)+E(xc) XCENC = 712.67508758
PAW double counting = 26707.99217827 -26629.27993391
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73288678
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617726 eV
energy without entropy = -222.12617726 energy(sigma->0) = -222.12617726
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1276494E-06 (-0.2656748E-06)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885492 magnetization 0.0000030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27226966
-exchange EXHF = 613.66455285
-V(xc)+E(xc) XCENC = 712.67521771
PAW double counting = 26708.03713013 -26629.32403605
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73355733
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617714 eV
energy without entropy = -222.12617714 energy(sigma->0) = -222.12617714
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2489978E-06 (-0.1056039E-07)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885471 magnetization 0.0000024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27208983
-exchange EXHF = 613.66442779
-V(xc)+E(xc) XCENC = 712.67515844
PAW double counting = 26708.01622462 -26629.30337217
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73331146
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617739 eV
energy without entropy = -222.12617739 energy(sigma->0) = -222.12617739
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7814378E-08 (-0.1172065E-07)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885445 magnetization 0.0000015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27198672
-exchange EXHF = 613.66442106
-V(xc)+E(xc) XCENC = 712.67515729
PAW double counting = 26708.01097583 -26629.29813957
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73339050
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617739 eV
energy without entropy = -222.12617739 energy(sigma->0) = -222.12617739
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1486478E-07 ( 0.4966902E-08)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885447 magnetization 0.0000010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27221393
-exchange EXHF = 613.66443233
-V(xc)+E(xc) XCENC = 712.67517700
PAW double counting = 26708.00012178 -26629.28727217
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73320761
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617738 eV
energy without entropy = -222.12617738 energy(sigma->0) = -222.12617738
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2235538E-07 (-0.1077403E-07)
number of electron 208.0000006 magnetization 0.0000000
augmentation part 51.9885430 magnetization 0.0000016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27311981
-exchange EXHF = 613.66445927
-V(xc)+E(xc) XCENC = 712.67521840
PAW double counting = 26707.98759897 -26629.27470380
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73241564
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617740 eV
energy without entropy = -222.12617740 energy(sigma->0) = -222.12617740
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2755769E-07 (-0.7030954E-09)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885421 magnetization 0.0000015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27289709
-exchange EXHF = 613.66444773
-V(xc)+E(xc) XCENC = 712.67520215
PAW double counting = 26707.99312677 -26629.28021032
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73263189
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617743 eV
energy without entropy = -222.12617743 energy(sigma->0) = -222.12617743
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3458626E-07 ( 0.5210430E-10)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885395 magnetization 0.0000013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27282066
-exchange EXHF = 613.66444740
-V(xc)+E(xc) XCENC = 712.67519939
PAW double counting = 26707.99386299 -26629.28094141
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73271032
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617739 eV
energy without entropy = -222.12617739 energy(sigma->0) = -222.12617739
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2856541E-07 ( 0.1459896E-10)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885381 magnetization 0.0000012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27261218
-exchange EXHF = 613.66444811
-V(xc)+E(xc) XCENC = 712.67519366
PAW double counting = 26707.99429236 -26629.28135901
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73292559
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617742 eV
energy without entropy = -222.12617742 energy(sigma->0) = -222.12617742
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1896842E-07 (-0.1434550E-11)
number of electron 208.0000006 magnetization 0.0000000
augmentation part 51.9885381 magnetization 0.0000012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27255373
-exchange EXHF = 613.66444983
-V(xc)+E(xc) XCENC = 712.67519230
PAW double counting = 26707.99332314 -26629.28038453
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73298967
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617744 eV
energy without entropy = -222.12617744 energy(sigma->0) = -222.12617744
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3493551E-07 (-0.1424800E-11)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885381 magnetization 0.0000012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27255371
-exchange EXHF = 613.66444985
-V(xc)+E(xc) XCENC = 712.67519230
PAW double counting = 26707.99331605 -26629.28037742
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73298976
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617748 eV
energy without entropy = -222.12617748 energy(sigma->0) = -222.12617748
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6792106E-08 (-0.6322006E-12)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 51.9885381 magnetization 0.0000012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27255382
-exchange EXHF = 613.66444985
-V(xc)+E(xc) XCENC = 712.67519231
PAW double counting = 26707.99331057 -26629.28037194
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2584.73298967
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.12617748 eV
energy without entropy = -222.12617748 energy(sigma->0) = -222.12617748
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.7603
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 -70.4729 2 -70.4729 3 -70.4729 4 -70.4729 5 -98.9721
6 -98.9721 7 -98.9721 8 -98.9721 9 -63.0446 10 -63.0446
11 -63.0446 12 -63.0446 13 -63.0446 14 -63.0446 15 -63.0446
16 -63.0446 17 -63.0446 18 -63.0446 19 -63.0446 20 -63.0446
21 -63.0446 22 -63.0446 23 -63.0446 24 -63.0446
E-fermi : 4.7074 XC(G=0): -9.0562 alpha+bet :-12.6544
Fermi energy: 4.7073782327
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -65.0529 1.00000
2 -65.0529 1.00000
3 -65.0529 1.00000
4 -65.0520 1.00000
5 -37.3369 1.00000
6 -37.3369 1.00000
7 -37.3343 1.00000
8 -37.3343 1.00000
9 -37.3316 1.00000
10 -37.3316 1.00000
11 -37.3295 1.00000
12 -37.3295 1.00000
13 -37.3063 1.00000
14 -37.2997 1.00000
15 -37.2997 1.00000
16 -37.2921 1.00000
17 -19.2556 1.00000
18 -19.2362 1.00000
19 -19.2362 1.00000
20 -19.2313 1.00000
21 -19.2313 1.00000
22 -19.1792 1.00000
23 -19.1792 1.00000
24 -19.1684 1.00000
25 -19.1566 1.00000
26 -19.1499 1.00000
27 -19.1499 1.00000
28 -19.1304 1.00000
29 -19.1304 1.00000
30 -19.1235 1.00000
31 -19.1183 1.00000
32 -19.0943 1.00000
33 -19.0943 1.00000
34 -19.0932 1.00000
35 -19.0886 1.00000
36 -19.0886 1.00000
37 -15.9783 1.00000
38 -15.4795 1.00000
39 -15.4795 1.00000
40 -14.7436 1.00000
41 -14.4737 1.00000
42 -14.4737 1.00000
43 -14.3265 1.00000
44 -14.3265 1.00000
45 -14.2341 1.00000
46 -14.1064 1.00000
47 -14.1064 1.00000
48 -14.0639 1.00000
49 -14.0639 1.00000
50 -14.0468 1.00000
51 -13.9586 1.00000
52 -13.9586 1.00000
53 -6.1266 1.00000
54 -5.5477 1.00000
55 -5.5477 1.00000
56 -5.0544 1.00000
57 -1.8438 1.00000
58 -1.2174 1.00000
59 -1.2126 1.00000
60 -1.2126 1.00000
61 -1.1530 1.00000
62 -1.1530 1.00000
63 -0.7947 1.00000
64 -0.7947 1.00000
65 -0.4822 1.00000
66 -0.2293 1.00000
67 -0.2293 1.00000
68 0.0295 1.00000
69 0.0295 1.00000
70 0.1089 1.00000
71 0.1089 1.00000
72 0.3707 1.00000
73 0.3942 1.00000
74 0.4574 1.00000
75 0.4574 1.00000
76 0.4972 1.00000
77 0.4972 1.00000
78 0.7515 1.00000
79 0.7515 1.00000
80 0.8853 1.00000
81 0.9186 1.00000
82 0.9186 1.00000
83 1.2455 1.00000
84 1.2455 1.00000
85 1.5451 1.00000
86 1.6009 1.00000
87 1.7587 1.00000
88 1.7587 1.00000
89 1.9590 1.00000
90 1.9590 1.00000
91 2.3117 1.00000
92 2.4620 1.00000
93 2.5102 1.00000
94 2.5102 1.00000
95 2.9941 1.00000
96 2.9941 1.00000
97 3.1382 1.00000
98 3.1382 1.00000
99 3.1980 1.00000
100 3.1980 1.00000
101 3.2761 1.00000
102 3.2761 1.00000
103 3.3183 1.00000
104 3.6605 1.00000
105 7.8311 0.00000
106 8.3216 0.00000
107 8.4822 0.00000
108 8.4822 0.00000
109 8.5350 0.00000
110 8.5350 0.00000
111 8.6676 0.00000
112 8.9961 0.00000
113 9.0056 0.00000
114 9.0056 0.00000
115 9.6400 0.00000
116 9.6400 0.00000
117 9.6840 0.00000
118 9.7677 0.00000
119 9.7982 0.00000
120 9.7982 0.00000
121 10.3133 0.00000
122 10.3133 0.00000
123 10.7028 0.00000
124 10.7028 0.00000
125 10.8955 0.00000
126 10.8955 0.00000
127 11.1856 0.00000
128 11.1856 0.00000
129 12.0394 0.00000
130 12.0394 0.00000
131 12.3282 0.00000
132 12.3282 0.00000
133 12.5929 0.00000
134 12.5929 0.00000
135 13.0594 0.00000
136 13.5152 0.00000
137 13.8918 0.00000
138 15.8235 0.00000
139 16.0127 0.00000
140 16.0127 0.00000
141 16.6878 0.00000
142 16.6878 0.00000
143 16.7310 0.00000
144 16.9545 0.00000
145 18.9670 0.00000
146 18.9734 0.00000
147 19.4827 0.00000
148 19.6340 0.00000
149 19.6473 0.00000
150 19.6624 0.00000
151 20.3022 0.00000
152 20.5444 0.00000
153 20.5933 0.00000
154 20.6894 0.00000
155 20.7234 0.00000
156 20.8010 0.00000
157 21.1813 0.00000
158 21.2059 0.00000
159 21.4115 0.00000
160 22.0829 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -65.0531 1.00000
2 -65.0528 1.00000
3 -65.0526 1.00000
4 -65.0522 1.00000
5 -37.3366 1.00000
6 -37.3364 1.00000
7 -37.3346 1.00000
8 -37.3341 1.00000
9 -37.3325 1.00000
10 -37.3315 1.00000
11 -37.3299 1.00000
12 -37.3295 1.00000
13 -37.3056 1.00000
14 -37.3000 1.00000
15 -37.2987 1.00000
16 -37.2928 1.00000
17 -19.2559 1.00000
18 -19.2460 1.00000
19 -19.2326 1.00000
20 -19.2249 1.00000
21 -19.2195 1.00000
22 -19.1873 1.00000
23 -19.1848 1.00000
24 -19.1726 1.00000
25 -19.1606 1.00000
26 -19.1448 1.00000
27 -19.1344 1.00000
28 -19.1307 1.00000
29 -19.1287 1.00000
30 -19.1223 1.00000
31 -19.1177 1.00000
32 -19.0979 1.00000
33 -19.0967 1.00000
34 -19.0967 1.00000
35 -19.0924 1.00000
36 -19.0889 1.00000
37 -15.8607 1.00000
38 -15.3858 1.00000
39 -15.3750 1.00000
40 -14.7236 1.00000
41 -14.6622 1.00000
42 -14.4402 1.00000
43 -14.4065 1.00000
44 -14.3786 1.00000
45 -14.2808 1.00000
46 -14.1770 1.00000
47 -14.1266 1.00000
48 -14.0953 1.00000
49 -14.0563 1.00000
50 -13.9986 1.00000
51 -13.9686 1.00000
52 -13.9636 1.00000
53 -6.0678 1.00000
54 -5.5815 1.00000
55 -5.5087 1.00000
56 -5.0987 1.00000
57 -1.7513 1.00000
58 -1.4757 1.00000
59 -1.2975 1.00000
60 -1.1424 1.00000
61 -0.9250 1.00000
62 -0.8854 1.00000
63 -0.7446 1.00000
64 -0.7317 1.00000
65 -0.6120 1.00000
66 -0.3043 1.00000
67 -0.2148 1.00000
68 -0.1526 1.00000
69 -0.0561 1.00000
70 0.1064 1.00000
71 0.1345 1.00000
72 0.2693 1.00000
73 0.2810 1.00000
74 0.3379 1.00000
75 0.3470 1.00000
76 0.5463 1.00000
77 0.6538 1.00000
78 0.8300 1.00000
79 0.9252 1.00000
80 0.9627 1.00000
81 1.0714 1.00000
82 1.1202 1.00000
83 1.1884 1.00000
84 1.2800 1.00000
85 1.2838 1.00000
86 1.4838 1.00000
87 1.7697 1.00000
88 1.8331 1.00000
89 1.8571 1.00000
90 2.0887 1.00000
91 2.2102 1.00000
92 2.4936 1.00000
93 2.5307 1.00000
94 2.5885 1.00000
95 2.8318 1.00000
96 2.9142 1.00000
97 3.1280 1.00000
98 3.1442 1.00000
99 3.2055 1.00000
100 3.2759 1.00000
101 3.3096 1.00000
102 3.3795 1.00000
103 3.4892 1.00000
104 3.7862 1.00000
105 7.8534 0.00000
106 8.2368 0.00000
107 8.2560 0.00000
108 8.2662 0.00000
109 8.5316 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
WARNING: Using user supplied parameters
VDW_A1 = 0.383
VDW_A2 = 5.685
VDW_S8 = 2.31
because the xc functional is not supported. Required parameters not
defined in the INCAR file will be replaced with PBE defaults ones.
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF unknown
parameters
VDW_S6 = 1.0000
VDW_S8 = 2.3100
VDW_A1 = 0.3830
VDW_A2 = 5.6850
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -6.65349
E6 (eV) : -2.4650
E8 (eV) : -4.1885
% E8 : 62.95
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 840.76469 840.76469 840.76469
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Hartree 1926.37151 1926.37151 1882.52954 0.00000 -0.00000 -0.00000
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length of vectors
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FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
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-.117E-06 -.115E-06 -.231E-06 0.417E-13 -.560E-13 -.853E-13 0.000E+00 0.136E-19 0.139E-16
0.847E-07 0.116E-06 0.160E-06 0.568E-13 -.284E-13 0.568E-13 0.000E+00 0.678E-19 -.139E-16
-.113E-06 -.101E-06 0.193E-06 0.426E-13 -.568E-13 0.142E-12 0.000E+00 0.136E-19 0.139E-16
-.584E+02 0.119E+03 0.862E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.870E+01 0.850E+01
-.119E+03 -.584E+02 0.862E+02 0.128E+03 0.639E+02 -.955E+02 -.870E+01 -.511E+01 0.850E+01
0.119E+03 0.584E+02 0.862E+02 -.128E+03 -.639E+02 -.955E+02 0.870E+01 0.511E+01 0.850E+01
0.584E+02 -.119E+03 0.862E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.870E+01 0.850E+01
-.584E+02 0.119E+03 -.862E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.870E+01 -.850E+01
-.119E+03 -.584E+02 -.862E+02 0.128E+03 0.639E+02 0.955E+02 -.870E+01 -.511E+01 -.850E+01
0.584E+02 -.119E+03 -.862E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.870E+01 -.850E+01
0.119E+03 0.584E+02 -.862E+02 -.128E+03 -.639E+02 0.955E+02 0.870E+01 0.511E+01 -.850E+01
-.584E+02 0.119E+03 0.862E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.870E+01 0.850E+01
-.119E+03 -.584E+02 0.862E+02 0.128E+03 0.639E+02 -.955E+02 -.870E+01 -.511E+01 0.850E+01
0.119E+03 0.584E+02 0.862E+02 -.128E+03 -.639E+02 -.955E+02 0.870E+01 0.511E+01 0.850E+01
0.584E+02 -.119E+03 0.862E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.870E+01 0.850E+01
-.584E+02 0.119E+03 -.862E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.870E+01 -.850E+01
-.119E+03 -.584E+02 -.862E+02 0.128E+03 0.639E+02 0.955E+02 -.870E+01 -.511E+01 -.850E+01
0.584E+02 -.119E+03 -.862E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.870E+01 -.850E+01
0.119E+03 0.584E+02 -.862E+02 -.128E+03 -.639E+02 0.955E+02 0.870E+01 0.511E+01 -.850E+01
-----------------------------------------------------------------------------------------------
-.242E-07 -.802E-06 0.459E-05 -.995E-13 -.853E-13 -.142E-12 -.178E-14 -.444E-14 0.533E-14
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 -0.300459 0.563311 0.453131
3.81628 0.72019 1.95196 -0.563311 -0.300459 0.453131
1.27191 4.36800 1.95196 0.563311 0.300459 0.453131
4.36800 1.27219 4.82704 0.300459 -0.563311 0.453131
3.26428 3.81600 3.79821 -0.300459 0.563311 -0.453131
3.81628 3.26428 0.92313 -0.563311 -0.300459 -0.453131
1.82391 1.27219 3.79821 0.300459 -0.563311 -0.453131
1.27191 1.82391 0.92313 0.563311 0.300459 -0.453131
3.26428 1.27191 10.57720 -0.300459 0.563311 0.453131
1.27219 3.26428 7.70212 -0.563311 -0.300459 0.453131
3.81600 1.82391 7.70212 0.563311 0.300459 0.453131
1.82391 3.81628 10.57720 0.300459 -0.563311 0.453131
0.72019 1.27191 9.54837 -0.300459 0.563311 -0.453131
1.27219 0.72019 6.67329 -0.563311 -0.300459 -0.453131
4.36800 3.81628 9.54837 0.300459 -0.563311 -0.453131
3.81600 4.36800 6.67329 0.563311 0.300459 -0.453131
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000001 0.000005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -228.7796650903 eV
energy without entropy= -228.7796650903 energy(sigma->0) = -228.77966509
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 13.5 %
volume of typ 2: 17.5 %
volume of typ 3: 8.8 %
total charge
# of ion s p d tot
------------------------------------------
1 2.368 6.547 3.100 12.015
2 2.368 6.547 3.100 12.015
3 2.368 6.547 3.100 12.015
4 2.368 6.547 3.100 12.015
5 1.588 0.636 9.976 12.200
6 1.588 0.636 9.976 12.200
7 1.588 0.636 9.976 12.200
8 1.588 0.636 9.976 12.200
9 1.274 2.834 0.005 4.113
10 1.274 2.839 0.005 4.117
11 1.274 2.838 0.005 4.117
12 1.274 2.834 0.005 4.113
13 1.274 2.834 0.005 4.113
14 1.274 2.838 0.005 4.117
15 1.274 2.834 0.005 4.113
16 1.274 2.839 0.005 4.117
17 1.274 2.834 0.005 4.113
18 1.274 2.839 0.005 4.117
19 1.274 2.838 0.005 4.117
20 1.274 2.834 0.005 4.113
21 1.274 2.834 0.005 4.113
22 1.274 2.838 0.005 4.117
23 1.274 2.834 0.005 4.113
24 1.274 2.839 0.005 4.117
--------------------------------------------------
tot 36.21 74.11 52.38 162.70
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 -0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 66972. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3138. kBytes
fftplans : 1129. kBytes
grid : 939. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 6899. kBytes
wavefun : 13977. kBytes
fock_wrk : 10699. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 221645.938
User time (sec): 221209.336
System time (sec): 436.595
Elapsed time (sec): 221757.270
Maximum memory used (kb): 259016.
Average memory used (kb): N/A
Minor page faults: 9232654
Major page faults: 0
Voluntary context switches: 27495