vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.12 09:06:38
running 64 mpi-ranks, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Cs8Na3YAgIn2BiCl24 (P1) ~ Cs2InAgCl6.cif (VASP)
PREC = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 1000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 2
INIWAV = 1
ISTART = 0
NBANDS = 291
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.46 1.62 1.44 1.54 1.34 0.99
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Y_sv 25May2007
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Na_pv 19Sep2006
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
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 = 5
number of lm-projection operators is LMMAX = 13
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 Y_sv 25May2007
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
non local Contribution for L= 3 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 7
number of lm-projection operators is LMMAX = 25
POTCAR: PAW_PBE In_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 Na_pv 19Sep2006
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= 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= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ag 02Apr2005
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 Cl 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= 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.). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0049 (will be added to EATOM!!)
PAW_PBE Y_sv 25May2007 :
energy of atom 3 EATOM=-1046.9140
kinetic energy error for atom= 0.0010 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 4 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Na_pv 19Sep2006 :
energy of atom 5 EATOM= -766.0439
kinetic energy error for atom= 0.0021 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 6 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 7 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
POSCAR: Cs8Na3YAgIn2BiCl24 (P1) ~ Cs2InAgCl6.ci
positions in direct lattice
No initial velocities read in
exchange-correlation table for MBJ
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.256 0.252 0.748- 40 3.68 26 3.68 18 3.71 21 3.71 23 3.72 37 3.75 31 3.75 17 3.77
33 3.77 36 3.77 38 3.80 22 3.80 11 4.55 12 4.55 13 4.57 10 4.60
2 0.256 0.748 0.748- 40 3.68 27 3.68 18 3.71 20 3.71 23 3.72 37 3.75 31 3.75 17 3.77
32 3.77 36 3.77 39 3.80 22 3.80 11 4.55 12 4.55 13 4.57 10 4.60
3 0.256 0.748 0.252- 24 3.68 27 3.68 20 3.71 34 3.71 23 3.72 31 3.75 37 3.75 17 3.77
28 3.77 32 3.77 30 3.80 39 3.80 11 4.55 12 4.55 13 4.57 10 4.60
4 0.256 0.252 0.252- 24 3.68 26 3.68 21 3.71 34 3.71 23 3.72 31 3.75 37 3.75 17 3.77
28 3.77 33 3.77 30 3.80 38 3.80 11 4.55 12 4.55 13 4.57 10 4.60
5 0.744 0.252 0.252- 24 3.68 26 3.68 21 3.71 34 3.71 25 3.72 29 3.75 35 3.75 19 3.77
28 3.77 33 3.77 30 3.80 38 3.80 11 4.55 12 4.55 13 4.57 10 4.60
6 0.744 0.748 0.252- 24 3.68 27 3.68 20 3.71 34 3.71 25 3.72 29 3.75 35 3.75 19 3.77
28 3.77 32 3.77 30 3.80 39 3.80 11 4.55 12 4.55 13 4.57 10 4.60
7 0.744 0.748 0.748- 40 3.68 27 3.68 18 3.71 20 3.71 25 3.72 35 3.75 29 3.75 19 3.77
36 3.77 32 3.77 39 3.80 22 3.80 11 4.55 12 4.55 13 4.57 10 4.60
8 0.744 0.252 0.748- 40 3.68 26 3.68 18 3.71 21 3.71 25 3.72 35 3.75 29 3.75 19 3.77
36 3.77 33 3.77 38 3.80 22 3.80 11 4.55 12 4.55 13 4.57 10 4.60
9 0.000 0.000 0.000- 22 2.67 30 2.67 38 2.67 39 2.67 17 2.67 19 2.67
10 0.000 0.500 0.500- 28 2.59 32 2.59 33 2.59 36 2.59 23 2.64 25 2.64 7 4.60 8 4.60
1 4.60 2 4.60 3 4.60 4 4.60 5 4.60 6 4.60
11 0.500 0.000 0.500- 29 2.51 31 2.51 18 2.52 34 2.52 27 2.56 26 2.56 7 4.55 8 4.55
1 4.55 2 4.55 3 4.55 4 4.55 5 4.55 6 4.55
12 0.500 0.500 0.000- 35 2.51 37 2.51 20 2.52 21 2.52 24 2.56 40 2.56 7 4.55 8 4.55
1 4.55 2 4.55 3 4.55 4 4.55 5 4.55 6 4.55
13 0.500 0.000 0.000- 17 2.61 19 2.61 18 2.78 20 2.78 21 2.78 34 2.78 7 4.57 8 4.57
1 4.57 2 4.57 3 4.57 4 4.57 5 4.57 6 4.57
14 0.000 0.000 0.500- 22 2.63 30 2.63 32 2.71 33 2.71 29 2.77 31 2.77 7 4.62 8 4.62
1 4.62 2 4.62 3 4.62 4 4.62 5 4.62 6 4.62
15 0.000 0.500 0.000- 38 2.63 39 2.63 28 2.71 36 2.71 35 2.77 37 2.77 7 4.62 8 4.62
1 4.62 2 4.62 3 4.62 4 4.62 5 4.62 6 4.62
16 0.500 0.500 0.500- 23 2.64 25 2.64 24 2.74 26 2.74 27 2.74 40 2.74
17 0.253 0.000 0.000- 13 2.61 9 2.67 3 3.77 4 3.77 1 3.77 2 3.77
18 0.500 0.000 0.738- 11 2.52 13 2.78 7 3.71 8 3.71 1 3.71 2 3.71
19 0.747 0.000 0.000- 13 2.61 9 2.67 7 3.77 8 3.77 5 3.77 6 3.77
20 0.500 0.738 0.000- 12 2.52 13 2.78 6 3.71 7 3.71 2 3.71 3 3.71
21 0.500 0.262 0.000- 12 2.52 13 2.78 5 3.71 8 3.71 1 3.71 4 3.71
22 0.000 0.000 0.748- 14 2.63 9 2.67 7 3.80 8 3.80 1 3.80 2 3.80
23 0.250 0.500 0.500- 16 2.64 10 2.64 3 3.72 4 3.72 1 3.72 2 3.72
24 0.500 0.500 0.241- 12 2.56 16 2.74 5 3.68 6 3.68 3 3.68 4 3.68
25 0.750 0.500 0.500- 16 2.64 10 2.64 7 3.72 8 3.72 5 3.72 6 3.72
26 0.500 0.241 0.500- 11 2.56 16 2.74 5 3.68 8 3.68 1 3.68 4 3.68
27 0.500 0.759 0.500- 11 2.56 16 2.74 6 3.68 7 3.68 2 3.68 3 3.68
28 0.000 0.500 0.256- 10 2.59 15 2.71 5 3.77 6 3.77 3 3.77 4 3.77
29 0.737 0.000 0.500- 11 2.51 14 2.77 7 3.75 8 3.75 5 3.75 6 3.75
30 0.000 0.000 0.252- 14 2.63 9 2.67 5 3.80 6 3.80 3 3.80 4 3.80
31 0.263 0.000 0.500- 11 2.51 14 2.77 3 3.75 4 3.75 1 3.75 2 3.75
32 0.000 0.744 0.500- 10 2.59 14 2.71 6 3.77 7 3.77 2 3.77 3 3.77
33 0.000 0.256 0.500- 10 2.59 14 2.71 5 3.77 8 3.77 1 3.77 4 3.77
34 0.500 0.000 0.262- 11 2.52 13 2.78 5 3.71 6 3.71 3 3.71 4 3.71
35 0.737 0.500 0.000- 12 2.51 15 2.77 7 3.75 8 3.75 5 3.75 6 3.75
36 0.000 0.500 0.744- 10 2.59 15 2.71 7 3.77 8 3.77 1 3.77 2 3.77
37 0.263 0.500 0.000- 12 2.51 15 2.77 3 3.75 4 3.75 1 3.75 2 3.75
38 0.000 0.252 0.000- 15 2.63 9 2.67 5 3.80 8 3.80 1 3.80 4 3.80
39 0.000 0.748 0.000- 15 2.63 9 2.67 6 3.80 7 3.80 2 3.80 3 3.80
40 0.500 0.500 0.759- 12 2.56 16 2.74 7 3.68 8 3.68 1 3.68 2 3.68
LATTYP: Found a simple tetragonal cell.
ALAT = 10.5985192600
C/A-ratio = 0.9959471706
Lattice vectors:
A1 = ( 0.0000000000, 10.5985192600, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.5985192600)
A3 = ( 10.5555652700, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 16 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 16 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 16 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry D_4h.
Subroutine INISYM returns: Found 16 space group operations
(whereof 16 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1185.6920
direct lattice vectors reciprocal lattice vectors
10.555565270 0.000000000 0.000000000 0.094736755 0.000000000 0.000000000
0.000000000 10.598519260 0.000000000 0.000000000 0.094352803 0.000000000
0.000000000 0.000000000 10.598519260 0.000000000 0.000000000 0.094352803
length of vectors
10.555565270 10.598519260 10.598519260 0.094736755 0.094352803 0.094352803
position of ions in fractional coordinates (direct lattice)
0.256151460 0.251540810 0.748459190
0.256151460 0.748459190 0.748459190
0.256151460 0.748459190 0.251540810
0.256151460 0.251540810 0.251540810
0.743848540 0.251540810 0.251540810
0.743848540 0.748459190 0.251540810
0.743848540 0.748459190 0.748459190
0.743848540 0.251540810 0.748459190
0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
0.500000000 0.000000000 0.000000000
0.000000000 0.000000000 0.500000000
0.000000000 0.500000000 0.000000000
0.500000000 0.500000000 0.500000000
0.252672330 0.000000000 0.000000000
0.500000000 0.000000000 0.737990010
0.747327670 0.000000000 0.000000000
0.500000000 0.737990010 0.000000000
0.500000000 0.262009990 0.000000000
0.000000000 0.000000000 0.748489360
0.250019900 0.500000000 0.500000000
0.500000000 0.500000000 0.241181430
0.749980100 0.500000000 0.500000000
0.500000000 0.241181430 0.500000000
0.500000000 0.758818570 0.500000000
0.000000000 0.500000000 0.255519420
0.737380110 0.000000000 0.500000000
0.000000000 0.000000000 0.251510640
0.262619890 0.000000000 0.500000000
0.000000000 0.744480580 0.500000000
0.000000000 0.255519420 0.500000000
0.500000000 0.000000000 0.262009990
0.737380110 0.500000000 0.000000000
0.000000000 0.500000000 0.744480580
0.262619890 0.500000000 0.000000000
0.000000000 0.251510640 0.000000000
0.000000000 0.748489360 0.000000000
0.500000000 0.500000000 0.758818570
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.031578918 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031450934 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.031450934 0.000000000 0.000000000 0.333333333
Length of vectors
0.031578918 0.031450934 0.031450934
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 6 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 4.000000
0.333333 0.333333 0.000000 8.000000
0.000000 0.333333 0.333333 4.000000
0.333333 0.333333 0.333333 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.031579 0.000000 0.000000 2.000000
0.000000 0.031451 0.000000 4.000000
0.031579 0.031451 0.000000 8.000000
0.000000 0.031451 0.031451 4.000000
0.031579 0.031451 0.031451 8.000000
-----------------------------------------------------------------------------
| |
| 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 number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 291. Now, NBANDS = 320. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 320
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 7 non local SUM 2l+1 LMDIM = 25
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 31326
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 8 1 1 2 3 1 24
NGX,Y,Z is equivalent to a cutoff of 12.60, 12.55, 12.55 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.20, 25.10, 25.10 a.u.
SYSTEM = Cs8Na3YAgIn2BiCl24 (P1) ~ Cs2InAgCl6.ci
POSCAR = Cs8Na3YAgIn2BiCl24 (P1) ~ Cs2InAgCl6.ci
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 19.25 19.32 19.32*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 470.9 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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 0.00000
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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.255E-26a.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 = 132.90208.98 88.91114.82 22.99107.87 35.45
Ionic Valenz
ZVAL = 9.00 15.00 11.00 13.00 7.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.46 1.62 1.44 1.54 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 324.0000 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 = 53 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 = 0.78E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 29.64 200.04
Fermi-wavevector in a.u.,A,eV,Ry = 1.062346 2.007542 15.355242 1.128578
Thomas-Fermi vector in A = 2.197793
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
WRT_POTENTIAL= false ! write potential to hdf5 file
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
LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density
VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential
Exchange correlation treatment:
METAGGA = MBJ functional components
XC_C = 1 coefficients multiplying the functional components
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Parameters of functionals:
MBJ:
CMBJ = 1.0000
CMBJA= -0.0120
CMBJB= 1.0230
CMBJE= 0.5000
Accuracy and mixing parameters for tau-dependent meta-GGA functionals:
LMAXTAU = 6
LMIXTAU = T
Van der Waals corrections
IVDW = 0 specifies the selected vdW correction
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))
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 158
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 : 500.00
volume of cell : 1185.69
direct lattice vectors reciprocal lattice vectors
10.555565270 0.000000000 0.000000000 0.094736755 0.000000000 0.000000000
0.000000000 10.598519260 0.000000000 0.000000000 0.094352803 0.000000000
0.000000000 0.000000000 10.598519260 0.000000000 0.000000000 0.094352803
length of vectors
10.555565270 10.598519260 10.598519260 0.094736755 0.094352803 0.094352803
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.03157892 0.00000000 0.00000000 0.074
0.00000000 0.03145093 0.00000000 0.148
0.03157892 0.03145093 0.00000000 0.296
0.00000000 0.03145093 0.03145093 0.148
0.03157892 0.03145093 0.03145093 0.296
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.148
0.33333333 0.33333333 0.00000000 0.296
0.00000000 0.33333333 0.33333333 0.148
0.33333333 0.33333333 0.33333333 0.296
position of ions in fractional coordinates (direct lattice)
0.25615146 0.25154081 0.74845919
0.25615146 0.74845919 0.74845919
0.25615146 0.74845919 0.25154081
0.25615146 0.25154081 0.25154081
0.74384854 0.25154081 0.25154081
0.74384854 0.74845919 0.25154081
0.74384854 0.74845919 0.74845919
0.74384854 0.25154081 0.74845919
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.50000000
0.25267233 0.00000000 0.00000000
0.50000000 0.00000000 0.73799001
0.74732767 0.00000000 0.00000000
0.50000000 0.73799001 0.00000000
0.50000000 0.26200999 0.00000000
0.00000000 0.00000000 0.74848936
0.25001990 0.50000000 0.50000000
0.50000000 0.50000000 0.24118143
0.74998010 0.50000000 0.50000000
0.50000000 0.24118143 0.50000000
0.50000000 0.75881857 0.50000000
0.00000000 0.50000000 0.25551942
0.73738011 0.00000000 0.50000000
0.00000000 0.00000000 0.25151064
0.26261989 0.00000000 0.50000000
0.00000000 0.74448058 0.50000000
0.00000000 0.25551942 0.50000000
0.50000000 0.00000000 0.26200999
0.73738011 0.50000000 0.00000000
0.00000000 0.50000000 0.74448058
0.26261989 0.50000000 0.00000000
0.00000000 0.25151064 0.00000000
0.00000000 0.74848936 0.00000000
0.50000000 0.50000000 0.75881857
position of ions in cartesian coordinates (Angst):
2.70382346 2.66596012 7.93255914
2.70382346 7.93255914 7.93255914
2.70382346 7.93255914 2.66596012
2.70382346 2.66596012 2.66596012
7.85174181 2.66596012 2.66596012
7.85174181 7.93255914 2.66596012
7.85174181 7.93255914 7.93255914
7.85174181 2.66596012 7.93255914
0.00000000 0.00000000 0.00000000
0.00000000 5.29925963 5.29925963
5.27778264 0.00000000 5.29925963
5.27778264 5.29925963 0.00000000
5.27778264 0.00000000 0.00000000
0.00000000 0.00000000 5.29925963
0.00000000 5.29925963 0.00000000
5.27778264 5.29925963 5.29925963
2.66709927 0.00000000 0.00000000
5.27778264 0.00000000 7.82160133
7.88846600 0.00000000 0.00000000
5.27778264 7.82160133 0.00000000
5.27778264 2.77691793 0.00000000
0.00000000 0.00000000 7.93287890
2.63910137 5.29925963 5.29925963
5.27778264 5.29925963 2.55616603
7.91646390 5.29925963 5.29925963
5.27778264 2.55616603 5.29925963
5.27778264 8.04235323 5.29925963
0.00000000 5.29925963 2.70812749
7.78346388 0.00000000 5.29925963
0.00000000 0.00000000 2.66564036
2.77210139 0.00000000 5.29925963
0.00000000 7.89039177 5.29925963
0.00000000 2.70812749 5.29925963
5.27778264 0.00000000 2.77691793
7.78346388 5.29925963 0.00000000
0.00000000 5.29925963 7.89039177
2.77210139 5.29925963 0.00000000
0.00000000 2.66564036 0.00000000
0.00000000 7.93287890 0.00000000
5.27778264 5.29925963 8.04235323
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 30103
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 30130
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 30104
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 30097
k-point 5 : 0.0000 0.3333 0.3333 plane waves: 30085
k-point 6 : 0.3333 0.3333 0.3333 plane waves: 30085
maximum and minimum number of plane-waves per node : 30130 30085
maximum number of plane-waves: 30130
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -19 IYMIN= -19 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
NGX is ok and might be reduce to 80
NGY is ok and might be reduce to 80
NGZ is ok and might be reduce to 80
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 448128. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 272501. kBytes
fftplans : 4643. kBytes
grid : 50480. kBytes
one-center: 2400. kBytes
wavefun : 88104. kBytes
INWAV: cpu time 0.0001: real time 0.0005
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =160 NGY =160 NGZ =160)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 324.0000000 magnetization 40.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1177 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.167
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0019: real time 0.0019
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1657: real time 0.1663
CMBJ = 1.0000
SETDIJ: cpu time 0.5656: real time 0.5669
TRIAL : cpu time 25.2262: real time 25.3750
CORREC: cpu time 0.0005: real time 0.0005
LOOP: cpu time 25.9896: real time 26.1406
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.5835259E+07 (-0.3122707E+07)
number of electron 324.0000000 magnetization 40.0000000
augmentation part 324.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 817.31406934
Ewald energy TEWEN = -16840.38305326
-Hartree energ DENC = -6124.82645172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317357.14524277
PAW double counting = 18651.76432067 -12449.03912358
entropy T*S EENTRO = -0.00886525
eigenvalues EBANDS = -6160444.64681652
atomic energy EATOM = 23773.95583886
---------------------------------------------------
free energy TOTEN = -5835258.72483868 eV
energy without entropy = -5835258.71597343 energy(sigma->0) = -5835258.72040605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 30.0491: real time 30.2238
CORREC: cpu time 0.0005: real time 0.0005
LOOP: cpu time 30.0501: real time 30.2275
eigenvalue-minimisations : 12288
total energy-change (2. order) : 0.2575197E+07 (-0.4211736E+05)
number of electron 324.0000000 magnetization 40.0000000
augmentation part 324.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 817.31406934
Ewald energy TEWEN = -16840.38305326
-Hartree energ DENC = -6124.82645172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317357.14524277
PAW double counting = 18651.76432067 -12449.03912358
entropy T*S EENTRO = -0.01958314
eigenvalues EBANDS = -3585247.68058104
atomic energy EATOM = 23773.95583886
---------------------------------------------------
free energy TOTEN = -3260061.76932109 eV
energy without entropy = -3260061.74973795 energy(sigma->0) = -3260061.75952952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 32.6287: real time 32.8271
CORREC: cpu time 0.0005: real time 0.0006
LOOP: cpu time 32.6306: real time 32.8341
eigenvalue-minimisations : 13568
total energy-change (2. order) :-0.5026044E+06 (-0.1727902E+06)
number of electron 324.0000000 magnetization 40.0000000
augmentation part 324.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 817.31406934
Ewald energy TEWEN = -16840.38305326
-Hartree energ DENC = -6124.82645172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317357.14524277
PAW double counting = 18651.76432067 -12449.03912358
entropy T*S EENTRO = -0.02618228
eigenvalues EBANDS = -4087852.05422405
atomic energy EATOM = 23773.95583886
---------------------------------------------------
free energy TOTEN = -3762666.14956325 eV
energy without entropy = -3762666.12338097 energy(sigma->0) = -3762666.13647211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 32.2195: real time 32.4208
CORREC: cpu time 0.0005: real time 0.0005
LOOP: cpu time 32.2210: real time 32.4238
eigenvalue-minimisations : 13376
total energy-change (2. order) :-0.1491328E+07 (-0.1925470E+07)
number of electron 324.0000000 magnetization 40.0000000
augmentation part 324.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 817.31406934
Ewald energy TEWEN = -16840.38305326
-Hartree energ DENC = -6124.82645172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317357.14524277
PAW double counting = 18651.76432067 -12449.03912358
entropy T*S EENTRO = -0.01445009
eigenvalues EBANDS = -5579180.06120414
atomic energy EATOM = 23773.95583886
---------------------------------------------------
free energy TOTEN = -5253994.14481114 eV
energy without entropy = -5253994.13036105 energy(sigma->0) = -5253994.13758609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 32.9335: real time 33.1454
CORREC: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 3.7475: real time 3.7655
LOOP: cpu time 36.6824: real time 36.9164
eigenvalue-minimisations : 13632
total energy-change (2. order) :-0.1384512E+09 (-0.1054485E+09)
number of electron 322.9189311 magnetization 36.0308086
augmentation part -28.6636164 magnetization -27.5604748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 817.31406934
Ewald energy TEWEN = -16840.38305326
-Hartree energ DENC = -6124.82645172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317357.14524277
PAW double counting = 18651.76432067 -12449.03912358
entropy T*S EENTRO = -0.06064413
eigenvalues EBANDS = ******************
atomic energy EATOM = 23773.95583886
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1251: real time 0.1257
CMBJ = 1.2097
SETDIJ: cpu time 0.5618: real time 0.5634