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 03:13:12
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
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 = .FALSE.
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
Subroutine IBZKPT_HF returns following result:
==============================================
Found 115 k-points in 1st BZ
the following 115 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 0.500000 0.000000 0.00000000 15 t-inv F
0.000000 0.454545 0.000000 0.00000000 16 t-inv F
0.000000 0.409091 0.000000 0.00000000 17 t-inv F
0.000000 0.363636 0.000000 0.00000000 18 t-inv F
0.000000 0.318182 0.000000 0.00000000 19 t-inv F
0.000000 0.272727 0.000000 0.00000000 20 t-inv F
0.000000 0.227273 0.000000 0.00000000 21 t-inv F
0.000000 0.181818 0.000000 0.00000000 22 t-inv F
0.000000 0.136364 0.000000 0.00000000 23 t-inv F
0.000000 0.090909 0.000000 0.00000000 24 t-inv F
0.000000 0.045455 0.000000 0.00000000 25 t-inv F
0.000000 0.000000 0.000000 0.00000000 26 t-inv F
0.045455 0.000000 0.000000 0.00000000 27 t-inv F
0.090909 0.000000 0.000000 0.00000000 28 t-inv F
0.136364 0.000000 0.000000 0.00000000 29 t-inv F
0.181818 0.000000 0.000000 0.00000000 30 t-inv F
0.227273 0.000000 0.000000 0.00000000 31 t-inv F
0.272727 0.000000 0.000000 0.00000000 32 t-inv F
0.318182 0.000000 0.000000 0.00000000 33 t-inv F
0.363636 0.000000 0.000000 0.00000000 34 t-inv F
0.409091 0.000000 0.000000 0.00000000 35 t-inv F
0.454545 0.000000 0.000000 0.00000000 36 t-inv F
0.500000 0.000000 0.000000 0.00000000 37 t-inv F
0.458333 0.000000 0.041667 0.00000000 38 t-inv F
0.416667 0.000000 0.083333 0.00000000 39 t-inv F
0.375000 0.000000 0.125000 0.00000000 40 t-inv F
0.333333 0.000000 0.166667 0.00000000 41 t-inv F
0.291667 0.000000 0.208333 0.00000000 42 t-inv F
0.250000 0.000000 0.250000 0.00000000 43 t-inv F
0.208333 0.000000 0.291667 0.00000000 44 t-inv F
0.166667 0.000000 0.333333 0.00000000 45 t-inv F
0.125000 0.000000 0.375000 0.00000000 46 t-inv F
0.083333 0.000000 0.416667 0.00000000 47 t-inv F
0.041667 0.000000 0.458333 0.00000000 48 t-inv F
0.000000 0.000000 0.500000 0.00000000 49 t-inv F
0.000000 0.000000 0.400000 0.00000000 50 t-inv F
0.000000 0.000000 0.300000 0.00000000 51 t-inv F
0.000000 0.000000 0.200000 0.00000000 52 t-inv F
0.000000 0.000000 0.100000 0.00000000 53 t-inv F
0.000000 0.000000 0.000000 0.00000000 54 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 = 54 k-points in BZ NKDIM = 115 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 = 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 = 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 = 1; SIGMA = 0.20 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 = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 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
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)
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
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: 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 : 480 424
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)
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 98792. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 11571. kBytes
fftplans : 1129. kBytes
grid : 939. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 1049. kBytes
wavefun : 53913. 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) :-0.2209657E+03 (-0.6958980E+00)
number of electron 208.0000006 magnetization 0.0000002
augmentation part 51.8170587 magnetization 0.0001087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57618630
-exchange EXHF = 611.66938816
-V(xc)+E(xc) XCENC = 713.31127519
PAW double counting = 26104.13159288 -26026.61201111
entropy T*S EENTRO = 0.01294510
eigenvalues EBANDS = -2547.72951662
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -220.96565342 eV
energy without entropy = -220.97859852 energy(sigma->0) = -220.96996845
exchange ACFDT corr. = 0.00501874 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7037500E+00 (-0.3017063E+00)
number of electron 208.0000006 magnetization -0.0000002
augmentation part 51.8780655 magnetization 0.0001049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5730.09180517
-exchange EXHF = 612.42754332
-V(xc)+E(xc) XCENC = 712.47843078
PAW double counting = 26600.04289872 -26520.78396789
entropy T*S EENTRO = 0.01260594
eigenvalues EBANDS = -2588.58223349
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -221.66940341 eV
energy without entropy = -221.68200935 energy(sigma->0) = -221.67360539
exchange ACFDT corr. = 0.00519555 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3015632E+00 (-0.9007718E-01)
number of electron 208.0000006 magnetization -0.0000004
augmentation part 51.8800846 magnetization -0.0000744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5722.95082794
-exchange EXHF = 612.55005007
-V(xc)+E(xc) XCENC = 712.04618063
PAW double counting = 26789.66959355 -26711.87486562
entropy T*S EENTRO = 0.01236496
eigenvalues EBANDS = -2594.25048843
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -221.97096658 eV
energy without entropy = -221.98333154 energy(sigma->0) = -221.97508823
exchange ACFDT corr. = 0.00504786 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9068530E-01 (-0.3537770E-01)
number of electron 208.0000006 magnetization -0.0000008
augmentation part 51.9661899 magnetization 0.0000775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5726.91748119
-exchange EXHF = 613.21532451
-V(xc)+E(xc) XCENC = 712.33553761
PAW double counting = 26783.04293407 -26704.63509255
entropy T*S EENTRO = 0.01216114
eigenvalues EBANDS = -2591.94202451
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.06165188 eV
energy without entropy = -222.07381302 energy(sigma->0) = -222.06570559
exchange ACFDT corr. = 0.00495115 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3544968E-01 (-0.1487852E-01)
number of electron 208.0000006 magnetization -0.0000010
augmentation part 51.9703415 magnetization -0.0000177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5736.02961332
-exchange EXHF = 613.66084882
-V(xc)+E(xc) XCENC = 712.70637906
PAW double counting = 26717.03217111 -26638.46731340
entropy T*S EENTRO = 0.01201237
eigenvalues EBANDS = -2583.83852020
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.09710156 eV
energy without entropy = -222.10911393 energy(sigma->0) = -222.10110569
exchange ACFDT corr. = 0.00486379 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1490985E-01 (-0.5107730E-02)
number of electron 208.0000006 magnetization -0.0000003
augmentation part 51.9753734 magnetization 0.0000414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.20898618
-exchange EXHF = 613.66912272
-V(xc)+E(xc) XCENC = 712.68371323
PAW double counting = 26689.86667795 -26611.23263895
entropy T*S EENTRO = 0.01192912
eigenvalues EBANDS = -2584.72869777
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11201141 eV
energy without entropy = -222.12394054 energy(sigma->0) = -222.11598779
exchange ACFDT corr. = 0.00479354 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5112123E-02 (-0.1594151E-02)
number of electron 208.0000006 magnetization 0.0000008
augmentation part 51.9911242 magnetization 0.0000204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5734.65673610
-exchange EXHF = 613.65149846
-V(xc)+E(xc) XCENC = 712.65868229
PAW double counting = 26702.78741936 -26623.98975455
entropy T*S EENTRO = 0.01188508
eigenvalues EBANDS = -2585.40694734
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11712353 eV
energy without entropy = -222.12900862 energy(sigma->0) = -222.12108523
exchange ACFDT corr. = 0.00475120 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1588408E-02 (-0.5765506E-03)
number of electron 208.0000006 magnetization 0.0000015
augmentation part 51.9878170 magnetization 0.0000096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5736.04266782
-exchange EXHF = 613.67798167
-V(xc)+E(xc) XCENC = 712.69910368
PAW double counting = 26710.98874187 -26632.20004416
entropy T*S EENTRO = 0.01186679
eigenvalues EBANDS = -2584.08049749
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11871194 eV
energy without entropy = -222.13057873 energy(sigma->0) = -222.12266754
exchange ACFDT corr. = 0.00472665 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5778656E-03 (-0.2422065E-03)
number of electron 208.0000006 magnetization 0.0000020
augmentation part 51.9893100 magnetization 0.0000023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.49098173
-exchange EXHF = 613.67561352
-V(xc)+E(xc) XCENC = 712.68641366
PAW double counting = 26715.51946979 -26636.75142634
entropy T*S EENTRO = 0.01185844
eigenvalues EBANDS = -2584.59703072
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11928981 eV
energy without entropy = -222.13114824 energy(sigma->0) = -222.12324262
exchange ACFDT corr. = 0.00471771 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2416263E-03 (-0.7781348E-04)
number of electron 208.0000006 magnetization 0.0000020
augmentation part 51.9896303 magnetization -0.0000015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.29322936
-exchange EXHF = 613.66337915
-V(xc)+E(xc) XCENC = 712.67522687
PAW double counting = 26712.64938417 -26633.92407371
entropy T*S EENTRO = 0.01185781
eigenvalues EBANDS = -2584.72886221
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11953143 eV
energy without entropy = -222.13138925 energy(sigma->0) = -222.12348404
exchange ACFDT corr. = 0.00471333 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7735704E-04 (-0.2272800E-04)
number of electron 208.0000006 magnetization 0.0000019
augmentation part 51.9890008 magnetization -0.0000023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.32097590
-exchange EXHF = 613.66495042
-V(xc)+E(xc) XCENC = 712.67639046
PAW double counting = 26709.76477218 -26631.05285191
entropy T*S EENTRO = 0.01185972
eigenvalues EBANDS = -2584.69053708
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11960879 eV
energy without entropy = -222.13146851 energy(sigma->0) = -222.12356203
exchange ACFDT corr. = 0.00471333 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2274563E-04 (-0.7590336E-05)
number of electron 208.0000006 magnetization 0.0000017
augmentation part 51.9887654 magnetization -0.0000033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27810897
-exchange EXHF = 613.66512480
-V(xc)+E(xc) XCENC = 712.67553628
PAW double counting = 26708.70789294 -26629.99806126
entropy T*S EENTRO = 0.01186198
eigenvalues EBANDS = -2584.73066028
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11963154 eV
energy without entropy = -222.13149352 energy(sigma->0) = -222.12358553
exchange ACFDT corr. = 0.00471469 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7652689E-05 (-0.3108993E-05)
number of electron 208.0000006 magnetization 0.0000016
augmentation part 51.9886657 magnetization 0.0000002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.25483182
-exchange EXHF = 613.66335752
-V(xc)+E(xc) XCENC = 712.67400419
PAW double counting = 26708.38278474 -26629.67340200
entropy T*S EENTRO = 0.01186427
eigenvalues EBANDS = -2584.75019903
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11963919 eV
energy without entropy = -222.13150346 energy(sigma->0) = -222.12359395
exchange ACFDT corr. = 0.00471611 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3132755E-05 (-0.1307252E-05)
number of electron 208.0000006 magnetization 0.0000014
augmentation part 51.9886443 magnetization 0.0000014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.26216576
-exchange EXHF = 613.66368978
-V(xc)+E(xc) XCENC = 712.67428587
PAW double counting = 26708.29080860 -26629.57971211
entropy T*S EENTRO = 0.01186603
eigenvalues EBANDS = -2584.74519819
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964232 eV
energy without entropy = -222.13150835 energy(sigma->0) = -222.12359767
exchange ACFDT corr. = 0.00471756 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1334287E-05 (-0.4617169E-06)
number of electron 208.0000006 magnetization 0.0000013
augmentation part 51.9886259 magnetization -0.0000009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27254207
-exchange EXHF = 613.66439128
-V(xc)+E(xc) XCENC = 712.67489290
PAW double counting = 26708.21735637 -26629.50512565
entropy T*S EENTRO = 0.01186694
eigenvalues EBANDS = -2584.73726775
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964366 eV
energy without entropy = -222.13151060 energy(sigma->0) = -222.12359930
exchange ACFDT corr. = 0.00471868 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4619578E-06 (-0.1455791E-06)
number of electron 208.0000006 magnetization 0.0000012
augmentation part 51.9886101 magnetization -0.0000009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27260249
-exchange EXHF = 613.66444290
-V(xc)+E(xc) XCENC = 712.67493802
PAW double counting = 26708.18548707 -26629.47285281
entropy T*S EENTRO = 0.01186735
eigenvalues EBANDS = -2584.73770898
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964412 eV
energy without entropy = -222.13151147 energy(sigma->0) = -222.12359990
exchange ACFDT corr. = 0.00471926 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1634289E-06 (-0.2802278E-07)
number of electron 208.0000006 magnetization 0.0000011
augmentation part 51.9886072 magnetization -0.0000005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27080051
-exchange EXHF = 613.66440975
-V(xc)+E(xc) XCENC = 712.67488069
PAW double counting = 26708.18997133 -26629.47698553
entropy T*S EENTRO = 0.01186741
eigenvalues EBANDS = -2584.73977257
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964428 eV
energy without entropy = -222.13151170 energy(sigma->0) = -222.12360009
exchange ACFDT corr. = 0.00471951 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3203240E-07 (-0.2041804E-07)
number of electron 208.0000006 magnetization 0.0000011
augmentation part 51.9886047 magnetization -0.0000005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27071058
-exchange EXHF = 613.66443459
-V(xc)+E(xc) XCENC = 712.67488943
PAW double counting = 26708.19557137 -26629.48248436
entropy T*S EENTRO = 0.01186749
eigenvalues EBANDS = -2584.73999738
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964431 eV
energy without entropy = -222.13151180 energy(sigma->0) = -222.12360014
exchange ACFDT corr. = 0.00471955 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9804353E-08 (-0.6517973E-07)
number of electron 208.0000006 magnetization 0.0000009
augmentation part 51.9885951 magnetization -0.0000006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27060020
-exchange EXHF = 613.66444891
-V(xc)+E(xc) XCENC = 712.67489386
PAW double counting = 26708.19882821 -26629.48565616
entropy T*S EENTRO = 0.01186781
eigenvalues EBANDS = -2584.74021166
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964432 eV
energy without entropy = -222.13151214 energy(sigma->0) = -222.12360026
exchange ACFDT corr. = 0.00471959 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4307003E-07 (-0.4198021E-08)
number of electron 208.0000006 magnetization 0.0000008
augmentation part 51.9885948 magnetization -0.0000006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27041240
-exchange EXHF = 613.66449965
-V(xc)+E(xc) XCENC = 712.67491959
PAW double counting = 26708.20485856 -26629.49138675
entropy T*S EENTRO = 0.01186785
eigenvalues EBANDS = -2584.74077607
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964437 eV
energy without entropy = -222.13151222 energy(sigma->0) = -222.12360032
exchange ACFDT corr. = 0.00471978 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1452863E-06 ( 0.1682506E-09)
number of electron 208.0000006 magnetization 0.0000007
augmentation part 51.9885945 magnetization -0.0000005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27060001
-exchange EXHF = 613.66450874
-V(xc)+E(xc) XCENC = 712.67492987
PAW double counting = 26708.20375977 -26629.49026642
entropy T*S EENTRO = 0.01186789
eigenvalues EBANDS = -2584.74062925
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964422 eV
energy without entropy = -222.13151212 energy(sigma->0) = -222.12360019
exchange ACFDT corr. = 0.00471981 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1636108E-06 ( 0.1202757E-08)
number of electron 208.0000006 magnetization 0.0000007
augmentation part 51.9885939 magnetization -0.0000005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27084661
-exchange EXHF = 613.66451561
-V(xc)+E(xc) XCENC = 712.67494091
PAW double counting = 26708.20111663 -26629.48760978
entropy T*S EENTRO = 0.01186793
eigenvalues EBANDS = -2584.74041426
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964439 eV
energy without entropy = -222.13151232 energy(sigma->0) = -222.12360036
exchange ACFDT corr. = 0.00471983 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1678563E-07 ( 0.9066048E-08)
number of electron 208.0000006 magnetization 0.0000005
augmentation part 51.9885915 magnetization -0.0000004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27094161
-exchange EXHF = 613.66452011
-V(xc)+E(xc) XCENC = 712.67494593
PAW double counting = 26708.19953576 -26629.48601562
entropy T*S EENTRO = 0.01186803
eigenvalues EBANDS = -2584.74034213
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964440 eV
energy without entropy = -222.13151243 energy(sigma->0) = -222.12360041
exchange ACFDT corr. = 0.00471985 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2170418E-07 (-0.1841255E-09)
number of electron 208.0000006 magnetization 0.0000005
augmentation part 51.9885912 magnetization -0.0000004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27112954
-exchange EXHF = 613.66453165
-V(xc)+E(xc) XCENC = 712.67495758
PAW double counting = 26708.19518198 -26629.48162518
entropy T*S EENTRO = 0.01186803
eigenvalues EBANDS = -2584.74021417
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964442 eV
energy without entropy = -222.13151246 energy(sigma->0) = -222.12360044
exchange ACFDT corr. = 0.00471991 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3093010E-07 ( 0.2430317E-10)
number of electron 208.0000006 magnetization 0.0000005
augmentation part 51.9885899 magnetization -0.0000003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27112298
-exchange EXHF = 613.66453202
-V(xc)+E(xc) XCENC = 712.67495766
PAW double counting = 26708.19491231 -26629.48135380
entropy T*S EENTRO = 0.01186804
eigenvalues EBANDS = -2584.74022287
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964439 eV
energy without entropy = -222.13151244 energy(sigma->0) = -222.12360041
exchange ACFDT corr. = 0.00471991 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2514935E-07 (-0.7662959E-10)
number of electron 208.0000006 magnetization 0.0000005
augmentation part 51.9885898 magnetization -0.0000003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27103749
-exchange EXHF = 613.66453255
-V(xc)+E(xc) XCENC = 712.67495604
PAW double counting = 26708.19351086 -26629.47994584
entropy T*S EENTRO = 0.01186805
eigenvalues EBANDS = -2584.74031380
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964442 eV
energy without entropy = -222.13151246 energy(sigma->0) = -222.12360043
exchange ACFDT corr. = 0.00471992 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6127812E-07 ( 0.1252284E-10)
number of electron 208.0000006 magnetization 0.0000005
augmentation part 51.9885895 magnetization -0.0000002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27103155
-exchange EXHF = 613.66453276
-V(xc)+E(xc) XCENC = 712.67495602
PAW double counting = 26708.19330916 -26629.47974352
entropy T*S EENTRO = 0.01186805
eigenvalues EBANDS = -2584.74032050
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964436 eV
energy without entropy = -222.13151241 energy(sigma->0) = -222.12360038
exchange ACFDT corr. = 0.00471992 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6283153E-07 (-0.2516450E-09)
number of electron 208.0000006 magnetization 0.0000005
augmentation part 51.9885895 magnetization -0.0000003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5735.27105296
-exchange EXHF = 613.66453476
-V(xc)+E(xc) XCENC = 712.67495746
PAW double counting = 26708.19235977 -26629.47879377
entropy T*S EENTRO = 0.01186805
eigenvalues EBANDS = -2584.74030295
atomic energy EATOM = 22493.94103959
---------------------------------------------------
free energy TOTEN = -222.11964442 eV
energy without entropy = -222.13151247 energy(sigma->0) = -222.12360044
exchange ACFDT corr. = 0.00471992 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------