vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.11.15 20:25:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = NH2 away from Co-O-Co surface bulk Co
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.16 0.73 0.75 0.32
NPAR = 4
POTCAR: PAW_PBE Co 02Aug2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Co 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= 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
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.239 65.824 0.41E-03 0.10E-02 0.11E-06
2 7 10.239 61.429 0.41E-03 0.10E-02 0.11E-06
0 8 10.239 56.174 0.42E-03 0.17E-03 0.96E-07
0 8 10.239 31.263 0.38E-03 0.16E-03 0.87E-07
1 8 10.239 19.828 0.20E-03 0.56E-03 0.13E-06
1 8 10.239 15.139 0.15E-03 0.46E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Co 02Aug2007 :
energy of atom 1 EATOM= -813.3670
kinetic energy error for atom= 0.0093 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: NH2 away from Co-O-Co surface bulk Co
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 0.083 0.083 0.255- 54 2.43 42 2.43 18 2.43 6 2.43 13 2.43 37 2.43 19 2.43 7 2.43
2 0.250 0.250 0.629- 55 1.95 57 2.18 23 2.43 29 2.43 5 2.43 11 2.43 14 2.43 38 2.43
20 2.43 8 2.43
3 0.083 0.083 0.404- 54 2.43 52 2.43 18 2.43 42 2.43 40 2.43 16 2.43 6 2.43 4 2.43
15 2.43 39 2.43 21 2.43 9 2.43
4 0.250 0.250 0.479- 5 2.43 11 2.43 23 2.43 29 2.43 21 2.43 9 2.43 27 2.43 3 2.43
16 2.43 10 2.43 22 2.43 40 2.43
5 0.083 0.083 0.554- 52 2.43 50 2.43 16 2.43 40 2.43 38 2.43 14 2.43 4 2.43 2 2.43
17 2.43 41 2.43 23 2.43 11 2.43
6 0.250 0.250 0.330- 3 2.43 9 2.43 21 2.43 27 2.43 19 2.43 7 2.43 25 2.43 1 2.43
24 2.43 12 2.43 18 2.43 42 2.43
7 0.083 0.417 0.255- 48 2.43 42 2.43 12 2.43 6 2.43 43 2.43 13 2.43 25 2.43 1 2.43
8 0.250 0.583 0.629- 56 1.95 55 2.18 11 2.43 29 2.43 17 2.43 35 2.43 44 2.43 2 2.43
26 2.43 14 2.43
9 0.083 0.417 0.404- 48 2.43 46 2.43 12 2.43 42 2.43 40 2.43 10 2.43 6 2.43 4 2.43
15 2.43 45 2.43 27 2.43 3 2.43
10 0.250 0.583 0.479- 11 2.43 29 2.43 27 2.43 9 2.43 17 2.43 35 2.43 33 2.43 15 2.43
28 2.43 4 2.43 46 2.43 16 2.43
11 0.083 0.417 0.554- 46 2.43 44 2.43 10 2.43 40 2.43 38 2.43 8 2.43 4 2.43 2 2.43
17 2.43 47 2.43 29 2.43 5 2.43
12 0.250 0.583 0.330- 9 2.43 27 2.43 25 2.43 7 2.43 15 2.43 33 2.43 31 2.43 13 2.43
6 2.43 30 2.43 48 2.43 18 2.43
13 0.083 0.750 0.255- 48 2.43 54 2.43 12 2.43 18 2.43 1 2.43 49 2.43 7 2.43 31 2.43
14 0.250 0.917 0.629- 57 1.95 56 2.18 5 2.43 23 2.43 17 2.43 35 2.43 50 2.43 32 2.43
2 2.43 8 2.43
15 0.083 0.750 0.404- 48 2.43 54 2.43 52 2.43 46 2.43 12 2.43 18 2.43 16 2.43 10 2.43
51 2.43 3 2.43 9 2.43 33 2.43
16 0.250 0.917 0.479- 5 2.43 23 2.43 21 2.43 3 2.43 17 2.43 35 2.43 33 2.43 15 2.43
34 2.43 4 2.43 52 2.43 10 2.43
17 0.083 0.750 0.554- 46 2.43 52 2.43 50 2.43 44 2.43 10 2.43 16 2.43 14 2.43 8 2.43
5 2.43 11 2.43 53 2.43 35 2.43
18 0.250 0.917 0.330- 3 2.43 21 2.43 19 2.43 1 2.43 15 2.43 33 2.43 31 2.43 13 2.43
6 2.43 36 2.43 54 2.43 12 2.43
19 0.417 0.083 0.255- 36 2.43 24 2.43 18 2.43 6 2.43 31 2.43 37 2.43 25 2.43 1 2.43
20 0.583 0.250 0.629- 58 1.95 60 2.18 23 2.43 29 2.43 41 2.43 47 2.43 2 2.43 32 2.43
26 2.43 38 2.43
21 0.417 0.083 0.404- 36 2.43 34 2.43 18 2.43 24 2.43 22 2.43 16 2.43 6 2.43 4 2.43
33 2.43 39 2.43 3 2.43 27 2.43
22 0.583 0.250 0.479- 23 2.43 29 2.43 27 2.43 21 2.43 41 2.43 47 2.43 45 2.43 39 2.43
4 2.43 34 2.43 28 2.43 40 2.43
23 0.417 0.083 0.554- 34 2.43 32 2.43 16 2.43 22 2.43 20 2.43 14 2.43 4 2.43 2 2.43
35 2.43 41 2.43 5 2.43 29 2.43
24 0.583 0.250 0.330- 21 2.43 27 2.43 25 2.43 19 2.43 39 2.43 45 2.43 43 2.43 37 2.43
30 2.43 36 2.43 6 2.43 42 2.43
25 0.417 0.417 0.255- 30 2.43 24 2.43 12 2.43 6 2.43 31 2.43 43 2.43 7 2.43 19 2.43
26 0.583 0.583 0.629- 59 1.95 58 2.18 29 2.43 35 2.43 47 2.43 53 2.43 8 2.43 20 2.43
32 2.43 44 2.43
27 0.417 0.417 0.404- 30 2.43 28 2.43 12 2.43 24 2.43 22 2.43 10 2.43 6 2.43 4 2.43
33 2.43 45 2.43 9 2.43 21 2.43
28 0.583 0.583 0.479- 29 2.43 27 2.43 35 2.43 47 2.43 45 2.43 33 2.43 53 2.43 51 2.43
10 2.43 22 2.43 46 2.43 34 2.43
29 0.417 0.417 0.554- 28 2.43 26 2.43 10 2.43 22 2.43 20 2.43 8 2.43 4 2.43 2 2.43
35 2.43 47 2.43 11 2.43 23 2.43
30 0.583 0.583 0.330- 27 2.43 25 2.43 33 2.43 45 2.43 43 2.43 31 2.43 51 2.43 49 2.43
12 2.43 24 2.43 36 2.43 48 2.43
31 0.417 0.750 0.255- 30 2.43 36 2.43 12 2.43 18 2.43 19 2.43 25 2.43 49 2.43 13 2.43
32 0.583 0.917 0.629- 60 1.95 59 2.18 23 2.43 35 2.43 41 2.43 53 2.43 14 2.43 20 2.43
50 2.43 26 2.43
33 0.417 0.750 0.404- 30 2.43 36 2.43 34 2.43 28 2.43 12 2.43 18 2.43 16 2.43 10 2.43
21 2.43 27 2.43 51 2.43 15 2.43
34 0.583 0.917 0.479- 23 2.43 21 2.43 35 2.43 41 2.43 39 2.43 33 2.43 53 2.43 51 2.43
22 2.43 16 2.43 52 2.43 28 2.43
35 0.417 0.750 0.554- 28 2.43 34 2.43 32 2.43 26 2.43 10 2.43 16 2.43 14 2.43 8 2.43
23 2.43 29 2.43 53 2.43 17 2.43
36 0.583 0.917 0.330- 21 2.43 19 2.43 33 2.43 39 2.43 37 2.43 31 2.43 51 2.43 49 2.43
18 2.43 24 2.43 30 2.43 54 2.43
37 0.750 0.083 0.255- 36 2.43 54 2.43 42 2.43 24 2.43 1 2.43 49 2.43 19 2.43 43 2.43
38 0.917 0.250 0.629- 61 1.95 63 2.18 5 2.43 11 2.43 41 2.43 47 2.43 50 2.43 44 2.43
2 2.43 20 2.43
39 0.750 0.083 0.404- 36 2.43 54 2.43 52 2.43 34 2.43 24 2.43 42 2.43 40 2.43 22 2.43
51 2.43 3 2.43 21 2.43 45 2.43
40 0.917 0.250 0.479- 5 2.43 11 2.43 9 2.43 3 2.43 41 2.43 47 2.43 45 2.43 39 2.43
46 2.43 4 2.43 52 2.43 22 2.43
41 0.750 0.083 0.554- 34 2.43 52 2.43 50 2.43 32 2.43 22 2.43 40 2.43 38 2.43 20 2.43
5 2.43 23 2.43 53 2.43 47 2.43
42 0.917 0.250 0.330- 3 2.43 9 2.43 7 2.43 1 2.43 39 2.43 45 2.43 43 2.43 37 2.43
6 2.43 48 2.43 54 2.43 24 2.43
43 0.750 0.417 0.255- 30 2.43 48 2.43 42 2.43 24 2.43 25 2.43 7 2.43 49 2.43 37 2.43
44 0.917 0.583 0.629- 62 1.95 61 2.18 11 2.43 17 2.43 47 2.43 53 2.43 8 2.43 38 2.43
50 2.43 26 2.43
45 0.750 0.417 0.404- 30 2.43 48 2.43 46 2.43 28 2.43 24 2.43 42 2.43 40 2.43 22 2.43
9 2.43 27 2.43 51 2.43 39 2.43
46 0.917 0.583 0.479- 11 2.43 9 2.43 17 2.43 47 2.43 45 2.43 15 2.43 53 2.43 51 2.43
10 2.43 40 2.43 52 2.43 28 2.43
47 0.750 0.417 0.554- 28 2.43 46 2.43 44 2.43 26 2.43 22 2.43 40 2.43 38 2.43 20 2.43
11 2.43 29 2.43 53 2.43 41 2.43
48 0.917 0.583 0.330- 9 2.43 7 2.43 15 2.43 45 2.43 43 2.43 13 2.43 51 2.43 49 2.43
12 2.43 42 2.43 30 2.43 54 2.43
49 0.750 0.750 0.255- 30 2.43 36 2.43 48 2.43 54 2.43 37 2.43 43 2.43 31 2.43 13 2.43
50 0.917 0.917 0.629- 63 1.95 62 2.18 5 2.43 17 2.43 41 2.43 53 2.43 14 2.43 38 2.43
44 2.43 32 2.43
51 0.750 0.750 0.404- 30 2.43 36 2.43 48 2.43 54 2.43 46 2.43 34 2.43 52 2.43 28 2.43
15 2.43 33 2.43 39 2.43 45 2.43
52 0.917 0.917 0.479- 5 2.43 3 2.43 17 2.43 41 2.43 39 2.43 15 2.43 53 2.43 51 2.43
40 2.43 16 2.43 34 2.43 46 2.43
53 0.750 0.750 0.554- 28 2.43 34 2.43 46 2.43 52 2.43 44 2.43 32 2.43 50 2.43 26 2.43
35 2.43 47 2.43 41 2.43 17 2.43
54 0.917 0.917 0.330- 3 2.43 1 2.43 15 2.43 39 2.43 37 2.43 13 2.43 51 2.43 49 2.43
18 2.43 42 2.43 36 2.43 48 2.43
55 0.371 0.390 0.690- 2 1.95 8 2.18
56 0.371 0.723 0.690- 8 1.95 14 2.18
57 0.371 0.057 0.690- 14 1.95 2 2.18
58 0.705 0.390 0.690- 20 1.95 26 2.18
59 0.705 0.723 0.690- 26 1.95 32 2.18
60 0.705 0.057 0.690- 32 1.95 20 2.18
61 0.038 0.390 0.690- 38 1.95 44 2.18
62 0.038 0.723 0.690- 44 1.95 50 2.18
63 0.038 0.057 0.690- 50 1.95 38 2.18
64 0.557 0.638 0.971- 66 1.07 65 1.07
65 0.411 0.651 0.971- 64 1.07
66 0.618 0.771 0.971- 64 1.07
LATTYP: Found a simple tetragonal cell.
ALAT = 7.3021200000
C/A-ratio = 3.1497702037
Lattice vectors:
A1 = ( 7.3021200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 7.3021200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.0000000000)
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 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1226.3820
direct lattice vectors reciprocal lattice vectors
7.302120000 0.000000000 0.000000000 0.136946531 0.000000000 0.000000000
0.000000000 7.302120000 0.000000000 0.000000000 0.136946531 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
7.302120000 7.302120000 23.000000000 0.136946531 0.136946531 0.043478261
position of ions in fractional coordinates (direct lattice)
0.083333330 0.083333330 0.254807070
0.250000000 0.250000000 0.628964670
0.083333330 0.083333330 0.404470110
0.250000000 0.250000000 0.479301630
0.083333330 0.083333330 0.554133150
0.250000000 0.250000000 0.329638590
0.083333330 0.416666670 0.254807070
0.250000000 0.583333330 0.628964670
0.083333330 0.416666670 0.404470110
0.250000000 0.583333330 0.479301630
0.083333330 0.416666670 0.554133150
0.250000000 0.583333330 0.329638590
0.083333330 0.750000000 0.254807070
0.250000000 0.916666670 0.628964670
0.083333330 0.750000000 0.404470110
0.250000000 0.916666670 0.479301630
0.083333330 0.750000000 0.554133150
0.250000000 0.916666670 0.329638590
0.416666670 0.083333330 0.254807070
0.583333330 0.250000000 0.628964670
0.416666670 0.083333330 0.404470110
0.583333330 0.250000000 0.479301630
0.416666670 0.083333330 0.554133150
0.583333330 0.250000000 0.329638590
0.416666670 0.416666670 0.254807070
0.583333330 0.583333330 0.628964670
0.416666670 0.416666670 0.404470110
0.583333330 0.583333330 0.479301630
0.416666670 0.416666670 0.554133150
0.583333330 0.583333330 0.329638590
0.416666670 0.750000000 0.254807070
0.583333330 0.916666670 0.628964670
0.416666670 0.750000000 0.404470110
0.583333330 0.916666670 0.479301630
0.416666670 0.750000000 0.554133150
0.583333330 0.916666670 0.329638590
0.750000000 0.083333330 0.254807070
0.916666670 0.250000000 0.628964670
0.750000000 0.083333330 0.404470110
0.916666670 0.250000000 0.479301630
0.750000000 0.083333330 0.554133150
0.916666670 0.250000000 0.329638590
0.750000000 0.416666670 0.254807070
0.916666670 0.583333330 0.628964670
0.750000000 0.416666670 0.404470110
0.916666670 0.583333330 0.479301630
0.750000000 0.416666670 0.554133150
0.916666670 0.583333330 0.329638590
0.750000000 0.750000000 0.254807070
0.916666670 0.916666670 0.628964670
0.750000000 0.750000000 0.404470110
0.916666670 0.916666670 0.479301630
0.750000000 0.750000000 0.554133150
0.916666670 0.916666670 0.329638590
0.371400560 0.390022880 0.690010950
0.371400560 0.723356210 0.690010950
0.371400560 0.056689540 0.690010950
0.704733890 0.390022880 0.690010950
0.704733890 0.723356210 0.690010950
0.704733890 0.056689540 0.690010950
0.038067220 0.390022880 0.690010950
0.038067220 0.723356210 0.690010950
0.038067220 0.056689540 0.690010950
0.556717610 0.637566270 0.971409810
0.410714910 0.651101740 0.971409810
0.617996900 0.770776050 0.971409810
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
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.068473265 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.068473265 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.043478261 0.000000000 0.000000000 1.000000000
Length of vectors
0.068473265 0.068473265 0.043478261
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.068473 0.000000 0.000000 1.000000
0.000000 0.068473 0.000000 1.000000
0.068473 0.068473 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 66
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 155520
max r-space proj IRMAX = 2429 max aug-charges IRDMAX= 5200
dimension x,y,z NGX = 36 NGY = 36 NGZ = 120
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 240
support grid NGXF= 72 NGYF= 72 NGZF= 240
ions per type = 54 9 1 2
NGX,Y,Z is equivalent to a cutoff of 8.20, 8.20, 8.67 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.35 a.u.
SYSTEM = NH2 away from Co-O-Co surface bulk Co
POSCAR = NH2 away from Co-O-Co surface bulk Co
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 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. 11.91 11.91 37.51*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.122E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 58.93 16.00 14.00 1.00
Ionic Valenz
ZVAL = 9.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.16 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 547.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.58 125.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.250822 2.363710 21.287057 1.564555
Thomas-Fermi vector in A = 2.384798
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 54
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1226.38
direct lattice vectors reciprocal lattice vectors
7.302120000 0.000000000 0.000000000 0.136946531 0.000000000 0.000000000
0.000000000 7.302120000 0.000000000 0.000000000 0.136946531 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
7.302120000 7.302120000 23.000000000 0.136946531 0.136946531 0.043478261
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06847327 0.00000000 0.00000000 0.250
0.00000000 0.06847327 0.00000000 0.250
0.06847327 0.06847327 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08333333 0.08333333 0.25480707
0.25000000 0.25000000 0.62896467
0.08333333 0.08333333 0.40447011
0.25000000 0.25000000 0.47930163
0.08333333 0.08333333 0.55413315
0.25000000 0.25000000 0.32963859
0.08333333 0.41666667 0.25480707
0.25000000 0.58333333 0.62896467
0.08333333 0.41666667 0.40447011
0.25000000 0.58333333 0.47930163
0.08333333 0.41666667 0.55413315
0.25000000 0.58333333 0.32963859
0.08333333 0.75000000 0.25480707
0.25000000 0.91666667 0.62896467
0.08333333 0.75000000 0.40447011
0.25000000 0.91666667 0.47930163
0.08333333 0.75000000 0.55413315
0.25000000 0.91666667 0.32963859
0.41666667 0.08333333 0.25480707
0.58333333 0.25000000 0.62896467
0.41666667 0.08333333 0.40447011
0.58333333 0.25000000 0.47930163
0.41666667 0.08333333 0.55413315
0.58333333 0.25000000 0.32963859
0.41666667 0.41666667 0.25480707
0.58333333 0.58333333 0.62896467
0.41666667 0.41666667 0.40447011
0.58333333 0.58333333 0.47930163
0.41666667 0.41666667 0.55413315
0.58333333 0.58333333 0.32963859
0.41666667 0.75000000 0.25480707
0.58333333 0.91666667 0.62896467
0.41666667 0.75000000 0.40447011
0.58333333 0.91666667 0.47930163
0.41666667 0.75000000 0.55413315
0.58333333 0.91666667 0.32963859
0.75000000 0.08333333 0.25480707
0.91666667 0.25000000 0.62896467
0.75000000 0.08333333 0.40447011
0.91666667 0.25000000 0.47930163
0.75000000 0.08333333 0.55413315
0.91666667 0.25000000 0.32963859
0.75000000 0.41666667 0.25480707
0.91666667 0.58333333 0.62896467
0.75000000 0.41666667 0.40447011
0.91666667 0.58333333 0.47930163
0.75000000 0.41666667 0.55413315
0.91666667 0.58333333 0.32963859
0.75000000 0.75000000 0.25480707
0.91666667 0.91666667 0.62896467
0.75000000 0.75000000 0.40447011
0.91666667 0.91666667 0.47930163
0.75000000 0.75000000 0.55413315
0.91666667 0.91666667 0.32963859
0.37140056 0.39002288 0.69001095
0.37140056 0.72335621 0.69001095
0.37140056 0.05668954 0.69001095
0.70473389 0.39002288 0.69001095
0.70473389 0.72335621 0.69001095
0.70473389 0.05668954 0.69001095
0.03806722 0.39002288 0.69001095
0.03806722 0.72335621 0.69001095
0.03806722 0.05668954 0.69001095
0.55671761 0.63756627 0.97140981
0.41071491 0.65110174 0.97140981
0.61799690 0.77077605 0.97140981
position of ions in cartesian coordinates (Angst):
0.60850998 0.60850998 5.86056261
1.82553000 1.82553000 14.46618741
0.60850998 0.60850998 9.30281253
1.82553000 1.82553000 11.02393749
0.60850998 0.60850998 12.74506245
1.82553000 1.82553000 7.58168757
0.60850998 3.04255002 5.86056261
1.82553000 4.25956998 14.46618741
0.60850998 3.04255002 9.30281253
1.82553000 4.25956998 11.02393749
0.60850998 3.04255002 12.74506245
1.82553000 4.25956998 7.58168757
0.60850998 5.47659000 5.86056261
1.82553000 6.69361002 14.46618741
0.60850998 5.47659000 9.30281253
1.82553000 6.69361002 11.02393749
0.60850998 5.47659000 12.74506245
1.82553000 6.69361002 7.58168757
3.04255002 0.60850998 5.86056261
4.25956998 1.82553000 14.46618741
3.04255002 0.60850998 9.30281253
4.25956998 1.82553000 11.02393749
3.04255002 0.60850998 12.74506245
4.25956998 1.82553000 7.58168757
3.04255002 3.04255002 5.86056261
4.25956998 4.25956998 14.46618741
3.04255002 3.04255002 9.30281253
4.25956998 4.25956998 11.02393749
3.04255002 3.04255002 12.74506245
4.25956998 4.25956998 7.58168757
3.04255002 5.47659000 5.86056261
4.25956998 6.69361002 14.46618741
3.04255002 5.47659000 9.30281253
4.25956998 6.69361002 11.02393749
3.04255002 5.47659000 12.74506245
4.25956998 6.69361002 7.58168757
5.47659000 0.60850998 5.86056261
6.69361002 1.82553000 14.46618741
5.47659000 0.60850998 9.30281253
6.69361002 1.82553000 11.02393749
5.47659000 0.60850998 12.74506245
6.69361002 1.82553000 7.58168757
5.47659000 3.04255002 5.86056261
6.69361002 4.25956998 14.46618741
5.47659000 3.04255002 9.30281253
6.69361002 4.25956998 11.02393749
5.47659000 3.04255002 12.74506245
6.69361002 4.25956998 7.58168757
5.47659000 5.47659000 5.86056261
6.69361002 6.69361002 14.46618741
5.47659000 5.47659000 9.30281253
6.69361002 6.69361002 11.02393749
5.47659000 5.47659000 12.74506245
6.69361002 6.69361002 7.58168757
2.71201146 2.84799387 15.87025185
2.71201146 5.28203385 15.87025185
2.71201146 0.41395382 15.87025185
5.14605143 2.84799387 15.87025185
5.14605143 5.28203385 15.87025185
5.14605143 0.41395382 15.87025185
0.27797141 2.84799387 15.87025185
0.27797141 5.28203385 15.87025185
0.27797141 0.41395382 15.87025185
4.06521879 4.65558541 22.34242563
2.99908956 4.75442304 22.34242563
4.51268752 5.62829921 22.34242563
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 22199
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 22328
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 22328
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 22312
maximum and minimum number of plane-waves per node : 22328 22199
maximum number of plane-waves: 22328
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 37
IXMIN= -12 IYMIN= -12 IZMIN= -37
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 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 208097. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 14391. kBytes
fftplans : 11138. kBytes
grid : 28781. kBytes
one-center: 1026. kBytes
wavefun : 122761. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 75
(NGX = 72 NGY = 72 NGZ =240)
gives a total of 39675 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 547.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2303
Maximum index for augmentation-charges 1188 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.166
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.4739483E+04 (-0.2075279E+05)
number of electron 547.0000000 magnetization
augmentation part 547.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237543.49069889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1171.55429032
PAW double counting = 42262.75517835 -45143.76967899
entropy T*S EENTRO = -0.00990984
eigenvalues EBANDS = 5212.65849440
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4739.48328061 eV
energy without entropy = 4739.49319046 energy(sigma->0) = 4739.48658390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.4442451E+04 (-0.4283273E+04)
number of electron 547.0000000 magnetization
augmentation part 547.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237543.49069889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1171.55429032
PAW double counting = 42262.75517835 -45143.76967899
entropy T*S EENTRO = 0.01567092
eigenvalues EBANDS = 770.18167441
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.03204139 eV
energy without entropy = 297.01637047 energy(sigma->0) = 297.02681775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.6298522E+03 (-0.5561996E+03)
number of electron 547.0000000 magnetization
augmentation part 547.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237543.49069889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1171.55429032
PAW double counting = 42262.75517835 -45143.76967899
entropy T*S EENTRO = -0.02560764
eigenvalues EBANDS = 140.37078310
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.82012848 eV
energy without entropy = -332.79452084 energy(sigma->0) = -332.81159260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.1515997E+03 (-0.1413599E+03)
number of electron 547.0000000 magnetization
augmentation part 547.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237543.49069889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1171.55429032
PAW double counting = 42262.75517835 -45143.76967899
entropy T*S EENTRO = -0.00159791
eigenvalues EBANDS = -11.25289271
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.41979455 eV
energy without entropy = -484.41819665 energy(sigma->0) = -484.41926192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.2859281E+02 (-0.2657880E+02)
number of electron 547.0002858 magnetization
augmentation part 249.2756765 magnetization
Broyden mixing:
rms(total) = 0.94233E+01 rms(broyden)= 0.94212E+01
rms(prec ) = 0.10138E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237543.49069889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1171.55429032
PAW double counting = 42262.75517835 -45143.76967899
entropy T*S EENTRO = -0.01550947
eigenvalues EBANDS = -39.83178838
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -513.01260178 eV
energy without entropy = -512.99709231 energy(sigma->0) = -513.00743196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.3917526E+03 (-0.2109870E+03)
number of electron 547.0003408 magnetization
augmentation part 290.7239888 magnetization
Broyden mixing:
rms(total) = 0.26629E+02 rms(broyden)= 0.26627E+02
rms(prec ) = 0.29311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1168
0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236727.15169306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1128.86391021
PAW double counting = 46822.41389587 -49370.66670239
entropy T*S EENTRO = 0.07061961
eigenvalues EBANDS = -1538.08080833
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -904.76517282 eV
energy without entropy = -904.83579243 energy(sigma->0) = -904.78871269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.2716377E+03 (-0.9510910E+02)
number of electron 547.0003505 magnetization
augmentation part 311.7999690 magnetization
Broyden mixing:
rms(total) = 0.15217E+02 rms(broyden)= 0.15214E+02
rms(prec ) = 0.16996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2256
0.2256 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236444.59671402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1128.94777465
PAW double counting = 47567.84200323 -50156.76397437
entropy T*S EENTRO = -0.19679622
eigenvalues EBANDS = -1508.14535595
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -633.12745741 eV
energy without entropy = -632.93066119 energy(sigma->0) = -633.06185867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) :-0.1502573E+03 (-0.1381090E+03)
number of electron 547.0003275 magnetization
augmentation part 284.4976134 magnetization
Broyden mixing:
rms(total) = 0.19794E+02 rms(broyden)= 0.19792E+02
rms(prec ) = 0.25368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2734
0.3588 0.3588 0.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237331.64339277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.80604050
PAW double counting = 48565.52501271 -51276.02464282
entropy T*S EENTRO = -0.00791586
eigenvalues EBANDS = -652.82550455
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -783.38479751 eV
energy without entropy = -783.37688165 energy(sigma->0) = -783.38215889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.2091017E+03 (-0.9381153E+02)
number of electron 547.0003426 magnetization
augmentation part 280.1398016 magnetization
Broyden mixing:
rms(total) = 0.14133E+02 rms(broyden)= 0.14131E+02
rms(prec ) = 0.16447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2565
0.4777 0.2228 0.2228 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236878.77644346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1135.69539465
PAW double counting = 49349.87236023 -52132.75026232
entropy T*S EENTRO = 0.01270550
eigenvalues EBANDS = -828.12246733
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -574.28310746 eV
energy without entropy = -574.29581295 energy(sigma->0) = -574.28734262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.7366409E+02 (-0.3917974E+02)
number of electron 547.0003185 magnetization
augmentation part 272.7976865 magnetization
Broyden mixing:
rms(total) = 0.97585E+01 rms(broyden)= 0.97567E+01
rms(prec ) = 0.13692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2704
0.6211 0.2501 0.2501 0.1448 0.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237303.95758731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1136.25492971
PAW double counting = 50501.93470772 -53340.70185219
entropy T*S EENTRO = 0.09398052
eigenvalues EBANDS = -274.02880448
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.61902077 eV
energy without entropy = -500.71300129 energy(sigma->0) = -500.65034761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) :-0.2702316E+02 (-0.2268146E+02)
number of electron 547.0003279 magnetization
augmentation part 275.7824106 magnetization
Broyden mixing:
rms(total) = 0.12453E+02 rms(broyden)= 0.12452E+02
rms(prec ) = 0.18753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2703
0.6436 0.3514 0.2390 0.2390 0.0936 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237211.79496050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1135.91232820
PAW double counting = 50957.43129027 -53804.44319228
entropy T*S EENTRO = 0.07214965
eigenvalues EBANDS = -384.60540055
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.64217994 eV
energy without entropy = -527.71432959 energy(sigma->0) = -527.66622982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.3560218E+02 (-0.5251059E+02)
number of electron 547.0003372 magnetization
augmentation part 277.9262982 magnetization
Broyden mixing:
rms(total) = 0.14060E+02 rms(broyden)= 0.14058E+02
rms(prec ) = 0.19104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3128
1.0968 0.3107 0.2677 0.2677 0.1092 0.0953 0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237184.97076054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1135.49043345
PAW double counting = 51475.82216490 -54320.85656775
entropy T*S EENTRO = -0.08721540
eigenvalues EBANDS = -448.42801859
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.24435864 eV
energy without entropy = -563.15714325 energy(sigma->0) = -563.21528685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.1248191E+03 (-0.1763554E+02)
number of electron 547.0003129 magnetization
augmentation part 276.7048263 magnetization
Broyden mixing:
rms(total) = 0.75608E+01 rms(broyden)= 0.75577E+01
rms(prec ) = 0.90542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2863
1.1033 0.2947 0.2673 0.2673 0.1138 0.1138 0.0882 0.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237197.18518219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1135.87214233
PAW double counting = 52748.23285559 -55626.55446094
entropy T*S EENTRO = -0.07098292
eigenvalues EBANDS = -278.50523514
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.42525800 eV
energy without entropy = -438.35427508 energy(sigma->0) = -438.40159703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.1534139E+02 (-0.8442024E+01)
number of electron 547.0003124 magnetization
augmentation part 275.9819827 magnetization
Broyden mixing:
rms(total) = 0.51635E+01 rms(broyden)= 0.51610E+01
rms(prec ) = 0.62053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3301
1.2905 0.4285 0.4285 0.2526 0.2526 0.1165 0.0895 0.0700 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -237116.52090767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1135.76250973
PAW double counting = 52840.26095203 -55717.22126874
entropy T*S EENTRO = 0.09232761
eigenvalues EBANDS = -345.24308837
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.08387014 eV
energy without entropy = -423.17619775 energy(sigma->0) = -423.11464601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.4066140E+01 (-0.4367979E+01)
number of electron 547.0003174 magnetization
augmentation part 281.2269593 magnetization
Broyden mixing:
rms(total) = 0.45103E+01 rms(broyden)= 0.45072E+01
rms(prec ) = 0.51238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3072
1.2951 0.4406 0.4406 0.2528 0.2528 0.1157 0.0909 0.0418 0.0707 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236967.70474835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1133.79104403
PAW double counting = 53307.10872435 -56176.06896319
entropy T*S EENTRO = 0.08458034
eigenvalues EBANDS = -496.01397231
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.01772986 eV
energy without entropy = -419.10231020 energy(sigma->0) = -419.04592331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.4996434E+01 (-0.1560824E+01)
number of electron 547.0003183 magnetization
augmentation part 280.8879127 magnetization
Broyden mixing:
rms(total) = 0.23615E+01 rms(broyden)= 0.23607E+01
rms(prec ) = 0.27376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2864
1.2810 0.4399 0.4399 0.2513 0.2513 0.1157 0.1157 0.0877 0.0717 0.0419
0.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236974.47131252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1133.52194787
PAW double counting = 53343.64765103 -56211.80023130
entropy T*S EENTRO = 0.09274629
eigenvalues EBANDS = -484.79770223
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02129559 eV
energy without entropy = -414.11404188 energy(sigma->0) = -414.05221102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.1087225E+01 (-0.3715422E+00)
number of electron 547.0003171 magnetization
augmentation part 279.2966532 magnetization
Broyden mixing:
rms(total) = 0.16609E+01 rms(broyden)= 0.16574E+01
rms(prec ) = 0.18967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2789
1.2675 0.4518 0.4518 0.2454 0.2454 0.2223 0.1244 0.0922 0.0753 0.0753
0.0419 0.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236998.80577469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1133.28872081
PAW double counting = 53331.67855379 -56199.67845309
entropy T*S EENTRO = 0.06825707
eigenvalues EBANDS = -459.27097969
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93407054 eV
energy without entropy = -413.00232761 energy(sigma->0) = -412.95682289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.1035649E-01 (-0.1873047E+00)
number of electron 547.0003162 magnetization
augmentation part 279.1574071 magnetization
Broyden mixing:
rms(total) = 0.16210E+01 rms(broyden)= 0.16208E+01
rms(prec ) = 0.19003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2809
1.2736 0.5051 0.5051 0.2492 0.2492 0.2205 0.2205 0.1129 0.0884 0.0684
0.0684 0.0419 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236998.07235522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1132.77433978
PAW double counting = 53311.71450279 -56178.94978124
entropy T*S EENTRO = 0.05413724
eigenvalues EBANDS = -460.23016266
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92371404 eV
energy without entropy = -412.97785128 energy(sigma->0) = -412.94175979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.8254674E-01 (-0.3155971E+00)
number of electron 547.0003161 magnetization
augmentation part 280.4448424 magnetization
Broyden mixing:
rms(total) = 0.14807E+01 rms(broyden)= 0.14770E+01
rms(prec ) = 0.16973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3159
1.3100 0.6942 0.6942 0.3578 0.3578 0.2502 0.2502 0.1180 0.0909 0.0734
0.0734 0.0419 0.0614 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236975.82958052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1132.28716875
PAW double counting = 53297.73001231 -56163.93468327
entropy T*S EENTRO = 0.09227452
eigenvalues EBANDS = -482.97196437
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84116730 eV
energy without entropy = -412.93344182 energy(sigma->0) = -412.87192548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.9492841E+00 (-0.2934026E+00)
number of electron 547.0003170 magnetization
augmentation part 281.6649881 magnetization
Broyden mixing:
rms(total) = 0.22826E+01 rms(broyden)= 0.22824E+01
rms(prec ) = 0.26034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3273
1.3013 0.8761 0.8761 0.3906 0.3906 0.2500 0.2500 0.1190 0.0911 0.0745
0.0745 0.0419 0.0629 0.0629 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236969.43072273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.73293415
PAW double counting = 53255.22767624 -56119.60996961
entropy T*S EENTRO = 0.08741832
eigenvalues EBANDS = -491.58339303
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79045140 eV
energy without entropy = -413.87786971 energy(sigma->0) = -413.81959083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.3479985E+00 (-0.2826392E+00)
number of electron 547.0003180 magnetization
augmentation part 281.2760198 magnetization
Broyden mixing:
rms(total) = 0.19842E+01 rms(broyden)= 0.19810E+01
rms(prec ) = 0.24461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
1.2266 1.0384 1.0384 0.4107 0.4107 0.2501 0.2501 0.1212 0.0904 0.0904
0.0743 0.0743 0.0419 0.0618 0.0618 0.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236974.46466830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.20325285
PAW double counting = 53170.49147590 -56032.38383561
entropy T*S EENTRO = 0.11749938
eigenvalues EBANDS = -488.19178240
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44245290 eV
energy without entropy = -413.55995228 energy(sigma->0) = -413.48161936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.4388937E+00 (-0.2075361E+00)
number of electron 547.0003180 magnetization
augmentation part 282.0188144 magnetization
Broyden mixing:
rms(total) = 0.16664E+01 rms(broyden)= 0.16650E+01
rms(prec ) = 0.19556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3263
1.1603 1.1603 1.1237 0.4239 0.4239 0.2503 0.2503 0.1254 0.1007 0.1007
0.0837 0.0716 0.0716 0.0633 0.0419 0.0481 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.31247093
Ewald energy TEWEN = 189440.35446085
-Hartree energ DENC = -236966.29427059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1130.62091891
PAW double counting = 53046.98931710 -55905.56704126
entropy T*S EENTRO = 0.08207789
eigenvalues EBANDS = -498.62016650
atomic energy EATOM = 48101.11867349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00355917 eV
energy without entropy = -413.08563707 energy(sigma->0) = -413.03091847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------