iterations/neb0_image05_iter62_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 22:03:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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 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 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
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 F 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-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 = 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
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
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 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.38 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.67 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.656 0.516- 76 1.58 78 1.61 43 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.852 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.106 0.541 0.827- 48 1.67 16 2.34 36 2.34 20 2.41
18 0.850 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 38 2.36 18 2.37 15 2.37 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.38 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.431- 43 1.68 6 2.35 27 2.36 38 2.38
27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 23 2.36 20 2.36 40 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.736- 77 1.59 75 1.60 56 1.62 74 1.76
43 0.346 0.592 0.515- 11 1.61 26 1.68
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.134 0.599 0.757- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.98 5 1.67
52 0.613 0.591 0.214- 67 1.02 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.595 0.741- 42 1.62 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.030 0.620 0.733- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.937 0.621 0.515- 51 0.98
67 0.513 0.593 0.153- 52 1.02
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.414 0.757 0.669- 79 0.95
74 0.488 0.686 0.612- 80 1.45 42 1.76 11 1.76
75 0.805 0.677 0.717- 42 1.60
76 0.349 0.680 0.383- 11 1.58
77 0.537 0.686 0.859- 42 1.59
78 0.139 0.671 0.561- 11 1.61
79 0.409 0.794 0.686- 73 0.95
80 0.618 0.711 0.535- 74 1.45
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848837500 0.307581310 0.063451690
0.849319130 0.385201290 0.444337670
0.098782490 0.307385970 0.192761380
0.098521760 0.383650890 0.318086350
0.854936810 0.539901810 0.436697890
0.101119590 0.536769360 0.307343480
0.850167840 0.459486590 0.062879570
0.845176050 0.229642490 0.441992360
0.098001640 0.458543150 0.191068780
0.095064710 0.228930590 0.314223750
0.331365310 0.655699260 0.515872270
0.849298900 0.307910350 0.565121320
0.849640920 0.384099630 0.938263120
0.099445180 0.308818940 0.693571040
0.099525190 0.386875540 0.812568790
0.852165690 0.538606660 0.946650120
0.105993100 0.541211470 0.826780680
0.850323390 0.463473360 0.564040160
0.845133930 0.228908650 0.942429730
0.098948770 0.465370090 0.693288960
0.095381430 0.229921020 0.814988340
0.348767060 0.307428740 0.063454970
0.348878340 0.385199150 0.443502740
0.598792390 0.307661060 0.193001710
0.599776630 0.384020760 0.318423700
0.352897930 0.536794290 0.430580800
0.607382400 0.537548860 0.308634220
0.351245810 0.457926780 0.068296570
0.345033250 0.229644670 0.441865500
0.603207960 0.458882120 0.191615080
0.595070530 0.229088000 0.314351320
0.348708710 0.307980490 0.564380150
0.349133910 0.383908190 0.938768680
0.598630680 0.308343080 0.692905770
0.599239160 0.386149360 0.812963970
0.353788380 0.536275290 0.952680410
0.599340010 0.539144490 0.824149660
0.348343340 0.462563410 0.565112270
0.345161470 0.228849510 0.942580580
0.599579710 0.464197120 0.691845630
0.595010830 0.229672970 0.814907840
0.606485940 0.658768070 0.736211780
0.345646900 0.592244010 0.515437210
0.110419860 0.590023740 0.213377800
0.334496770 0.178186350 0.540799630
0.084225950 0.177109530 0.216227990
0.364016050 0.589199470 0.047102670
0.133977410 0.599375460 0.756569820
0.334374250 0.177154580 0.040864640
0.084631770 0.178889090 0.714799030
0.850511880 0.593098200 0.528362430
0.612754480 0.590591170 0.214165910
0.834398700 0.178228210 0.541069810
0.584469040 0.177312170 0.216220370
0.860118780 0.590696180 0.043795380
0.590843590 0.595159710 0.741334850
0.834333340 0.177191470 0.040705680
0.584495080 0.178571930 0.714956120
0.011876740 0.593270960 0.151792630
0.933370590 0.175140960 0.601549720
0.182964950 0.173737890 0.155772370
0.263101610 0.593738620 0.106207370
0.030381290 0.619697460 0.732883940
0.933093640 0.173834340 0.101171860
0.183729880 0.175496510 0.654482730
0.936926540 0.621199870 0.514827980
0.512902120 0.593384390 0.152950420
0.433486360 0.174925360 0.601179450
0.683210720 0.173997660 0.155740680
0.761197880 0.593927540 0.105309960
0.433105100 0.173868650 0.101358240
0.683570030 0.175313920 0.654571720
0.413809380 0.757036830 0.669116140
0.488002220 0.685729150 0.612224400
0.804581580 0.676818580 0.716850100
0.348643680 0.680459290 0.382832620
0.537222130 0.685976510 0.858866560
0.138820970 0.671361950 0.561390080
0.409114120 0.793885130 0.686135530
0.617593370 0.710566670 0.534596660
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
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; 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
ROPT = -0.00050
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= -0.134E-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 = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84883750 0.30758131 0.06345169
0.84931913 0.38520129 0.44433767
0.09878249 0.30738597 0.19276138
0.09852176 0.38365089 0.31808635
0.85493681 0.53990181 0.43669789
0.10111959 0.53676936 0.30734348
0.85016784 0.45948659 0.06287957
0.84517605 0.22964249 0.44199236
0.09800164 0.45854315 0.19106878
0.09506471 0.22893059 0.31422375
0.33136531 0.65569926 0.51587227
0.84929890 0.30791035 0.56512132
0.84964092 0.38409963 0.93826312
0.09944518 0.30881894 0.69357104
0.09952519 0.38687554 0.81256879
0.85216569 0.53860666 0.94665012
0.10599310 0.54121147 0.82678068
0.85032339 0.46347336 0.56404016
0.84513393 0.22890865 0.94242973
0.09894877 0.46537009 0.69328896
0.09538143 0.22992102 0.81498834
0.34876706 0.30742874 0.06345497
0.34887834 0.38519915 0.44350274
0.59879239 0.30766106 0.19300171
0.59977663 0.38402076 0.31842370
0.35289793 0.53679429 0.43058080
0.60738240 0.53754886 0.30863422
0.35124581 0.45792678 0.06829657
0.34503325 0.22964467 0.44186550
0.60320796 0.45888212 0.19161508
0.59507053 0.22908800 0.31435132
0.34870871 0.30798049 0.56438015
0.34913391 0.38390819 0.93876868
0.59863068 0.30834308 0.69290577
0.59923916 0.38614936 0.81296397
0.35378838 0.53627529 0.95268041
0.59934001 0.53914449 0.82414966
0.34834334 0.46256341 0.56511227
0.34516147 0.22884951 0.94258058
0.59957971 0.46419712 0.69184563
0.59501083 0.22967297 0.81490784
0.60648594 0.65876807 0.73621178
0.34564690 0.59224401 0.51543721
0.11041986 0.59002374 0.21337780
0.33449677 0.17818635 0.54079963
0.08422595 0.17710953 0.21622799
0.36401605 0.58919947 0.04710267
0.13397741 0.59937546 0.75656982
0.33437425 0.17715458 0.04086464
0.08463177 0.17888909 0.71479903
0.85051188 0.59309820 0.52836243
0.61275448 0.59059117 0.21416591
0.83439870 0.17822821 0.54106981
0.58446904 0.17731217 0.21622037
0.86011878 0.59069618 0.04379538
0.59084359 0.59515971 0.74133485
0.83433334 0.17719147 0.04070568
0.58449508 0.17857193 0.71495612
0.01187674 0.59327096 0.15179263
0.93337059 0.17514096 0.60154972
0.18296495 0.17373789 0.15577237
0.26310161 0.59373862 0.10620737
0.03038129 0.61969746 0.73288394
0.93309364 0.17383434 0.10117186
0.18372988 0.17549651 0.65448273
0.93692654 0.62119987 0.51482798
0.51290212 0.59338439 0.15295042
0.43348636 0.17492536 0.60117945
0.68321072 0.17399766 0.15574068
0.76119788 0.59392754 0.10530996
0.43310510 0.17386865 0.10135824
0.68357003 0.17531392 0.65457172
0.41380938 0.75703683 0.66911614
0.48800222 0.68572915 0.61222440
0.80458158 0.67681858 0.71685010
0.34864368 0.68045929 0.38283262
0.53722213 0.68597651 0.85886656
0.13882097 0.67136195 0.56139008
0.40911412 0.79388513 0.68613553
0.61759337 0.71056667 0.53459666
position of ions in cartesian coordinates (Angst):
6.50472665 7.78986577 0.68764246
6.50841743 9.75568491 4.81540286
0.75698010 7.78491855 2.08900519
0.75498210 9.71641917 3.44718448
6.55146627 13.67366122 4.73260858
0.77488953 13.59432817 3.33076120
6.51492117 11.63704928 0.68144225
6.47666859 5.81597163 4.78998612
0.75099637 11.61315553 2.07066205
0.72849038 5.79794191 3.40532448
2.53928551 16.60637060 5.59064192
6.50826240 7.79819911 6.12436668
6.51088333 9.72778405 10.16820138
0.76205836 7.82121024 7.51640969
0.76267148 9.79808730 8.80601925
6.53023090 13.64085999 10.25909348
0.81223572 13.70682993 8.96003719
6.51611317 11.73801901 6.11264986
6.47634582 5.79738625 10.21335602
0.75825432 11.78605597 7.51335271
0.73091744 5.82302574 8.83224054
2.67263686 7.78600175 0.68767801
2.67348961 9.75563071 4.80635450
4.58860596 7.79188554 2.09160971
4.59614829 9.72578657 3.45084043
2.70429213 13.59495955 4.66631608
4.65443207 13.61406994 3.34474929
2.69163177 11.59754522 0.74014769
2.64402430 5.81602684 4.78861131
4.62244292 11.62174035 2.07658244
4.56008498 5.80192851 3.40670699
2.67218972 7.79997549 6.11633442
2.67544807 9.72293560 10.17368027
4.58736676 7.80915851 7.50919998
4.59202961 9.77969592 8.81030191
2.71111573 13.58181525 10.32444530
4.59280243 13.65448118 8.93152414
2.66938985 11.71497343 6.12426860
2.64500686 5.79588846 10.21499082
4.59463928 11.75634910 7.49771097
4.55962749 5.81674357 8.83136814
4.64756241 16.68409189 7.97851847
2.64872676 14.99929025 5.58592706
0.84615843 14.94305924 2.31243070
2.56328220 4.51278314 5.86078620
0.64543188 4.48551138 2.34331895
2.78949139 14.92218362 0.51046388
1.02668229 15.17990278 8.19914385
2.56234332 4.48665232 0.44286073
0.64854172 4.53058087 7.74646294
6.51755759 15.02092363 5.72600103
4.69559886 14.95743009 2.32097165
6.39408068 4.51384329 5.86371421
4.47884470 4.49064348 2.34323637
6.59117622 14.96008959 0.47462192
4.52769351 15.07313385 8.03403852
6.39357982 4.48758661 0.44113804
4.47904425 4.52254841 7.74816536
0.09101265 15.02529899 1.64501620
7.15251217 4.43565498 6.51915072
1.40207871 4.40012055 1.68814567
2.01617395 15.03714304 1.15099688
0.23281486 15.69458181 7.94245381
7.15038987 4.40256326 1.09642575
1.40794044 4.44465971 7.09279951
7.17976177 15.73263215 5.57932467
3.93042024 15.02817174 1.65756347
3.32184933 4.43019465 6.51513801
5.23551207 4.40669954 1.68780224
5.83313547 15.04192766 1.14127142
3.31892769 4.40343220 1.09844560
5.23826550 4.44003540 7.09376392
3.17106266 19.17286616 7.25138558
3.73960981 17.36691360 6.63483500
6.16558911 17.14124272 7.76869091
2.67169138 17.23344807 4.14885664
4.11678690 17.37317829 9.30776022
1.06379898 17.00304702 6.08393026
3.13508241 20.10609358 7.43582913
4.73267975 17.99595360 5.79356300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810200. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9185. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2341
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092162E+04 (-0.1161353E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37333.74877965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31844965
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01556886
eigenvalues EBANDS = -542.18803347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.16160487 eV
energy without entropy = 2092.17717373 energy(sigma->0) = 2092.16679449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233004E+04 (-0.2143548E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37333.74877965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31844965
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00489065
eigenvalues EBANDS = -2775.21227013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.84217228 eV
energy without entropy = -140.84706293 energy(sigma->0) = -140.84380250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3216494E+03 (-0.3184369E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37333.74877965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31844965
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00315652
eigenvalues EBANDS = -3096.85997275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.49160903 eV
energy without entropy = -462.49476555 energy(sigma->0) = -462.49266120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1241651E+02 (-0.1235054E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37333.74877965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31844965
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343011
eigenvalues EBANDS = -3109.27675361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.90811630 eV
energy without entropy = -474.91154641 energy(sigma->0) = -474.90925967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4813750E+00 (-0.4808310E+00)
number of electron 326.0000060 magnetization
augmentation part 11.8267184 magnetization
Broyden mixing:
rms(total) = 0.42158E+01 rms(broyden)= 0.42117E+01
rms(prec ) = 0.43699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37333.74877965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31844965
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344207
eigenvalues EBANDS = -3109.75814053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38949126 eV
energy without entropy = -475.39293332 energy(sigma->0) = -475.39063861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926006E+02 (-0.1263032E+02)
number of electron 326.0000049 magnetization
augmentation part 9.4887260 magnetization
Broyden mixing:
rms(total) = 0.24895E+01 rms(broyden)= 0.24886E+01
rms(prec ) = 0.25161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37728.12637439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20481627
PAW double counting = 19910.41771213 -19240.97628773
entropy T*S EENTRO = 0.00386306
eigenvalues EBANDS = -2705.24322088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12943302 eV
energy without entropy = -446.13329608 energy(sigma->0) = -446.13072070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1321540E+00 (-0.1553749E+01)
number of electron 326.0000048 magnetization
augmentation part 8.9329562 magnetization
Broyden mixing:
rms(total) = 0.10518E+01 rms(broyden)= 0.10516E+01
rms(prec ) = 0.10767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955 1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37796.67828436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.03233751
PAW double counting = 28278.97941610 -27609.60391576
entropy T*S EENTRO = 0.00330548
eigenvalues EBANDS = -2642.58450449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26158699 eV
energy without entropy = -446.26489247 energy(sigma->0) = -446.26268881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4989529E+00 (-0.1814052E+00)
number of electron 326.0000048 magnetization
augmentation part 9.1547874 magnetization
Broyden mixing:
rms(total) = 0.44940E+00 rms(broyden)= 0.44936E+00
rms(prec ) = 0.46272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
1.0375 1.0375 2.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37812.85010114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00607987
PAW double counting = 31651.25588581 -30981.65232454
entropy T*S EENTRO = 0.00316813
eigenvalues EBANDS = -2628.11540078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76263412 eV
energy without entropy = -445.76580225 energy(sigma->0) = -445.76369016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4606020E-01 (-0.5148456E-01)
number of electron 326.0000048 magnetization
augmentation part 9.2114629 magnetization
Broyden mixing:
rms(total) = 0.84991E-01 rms(broyden)= 0.84963E-01
rms(prec ) = 0.90152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
2.5050 1.0964 1.0964 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37860.88882727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15969169
PAW double counting = 34718.74769512 -34049.35773061
entropy T*S EENTRO = 0.00319110
eigenvalues EBANDS = -2583.97065247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71657392 eV
energy without entropy = -445.71976502 energy(sigma->0) = -445.71763762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9229059E-02 (-0.1324046E-01)
number of electron 326.0000048 magnetization
augmentation part 9.1682970 magnetization
Broyden mixing:
rms(total) = 0.50833E-01 rms(broyden)= 0.50788E-01
rms(prec ) = 0.54282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.3842 1.7521 1.0012 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37872.46464953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93088192
PAW double counting = 35104.64126903 -34435.20242267
entropy T*S EENTRO = 0.00318361
eigenvalues EBANDS = -2573.22412386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72580298 eV
energy without entropy = -445.72898659 energy(sigma->0) = -445.72686418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3700474E-02 (-0.2040517E-02)
number of electron 326.0000048 magnetization
augmentation part 9.1833693 magnetization
Broyden mixing:
rms(total) = 0.18121E-01 rms(broyden)= 0.18107E-01
rms(prec ) = 0.21578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.5558 1.9767 1.1560 0.9861 1.0535 1.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37871.50886649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78450128
PAW double counting = 34938.78115070 -34269.22499617
entropy T*S EENTRO = 0.00317005
eigenvalues EBANDS = -2574.15452134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72950345 eV
energy without entropy = -445.73267350 energy(sigma->0) = -445.73056014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2471379E-02 (-0.6175947E-03)
number of electron 326.0000048 magnetization
augmentation part 9.1855714 magnetization
Broyden mixing:
rms(total) = 0.10979E-01 rms(broyden)= 0.10974E-01
rms(prec ) = 0.13874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.7539 2.4355 0.9458 1.1002 1.1002 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37874.80679849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97068821
PAW double counting = 34944.56398449 -34275.00738062
entropy T*S EENTRO = 0.00316861
eigenvalues EBANDS = -2571.04569554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73197483 eV
energy without entropy = -445.73514344 energy(sigma->0) = -445.73303103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2095374E-02 (-0.2692054E-03)
number of electron 326.0000048 magnetization
augmentation part 9.1800117 magnetization
Broyden mixing:
rms(total) = 0.61452E-02 rms(broyden)= 0.61393E-02
rms(prec ) = 0.83990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
2.6791 2.2702 1.1271 1.0199 1.1199 1.1199 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37876.86123095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06061109
PAW double counting = 34926.16356473 -34256.59867479
entropy T*S EENTRO = 0.00316482
eigenvalues EBANDS = -2569.09156362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73407020 eV
energy without entropy = -445.73723502 energy(sigma->0) = -445.73512514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.9544570E-03 (-0.5041186E-04)
number of electron 326.0000048 magnetization
augmentation part 9.1825302 magnetization
Broyden mixing:
rms(total) = 0.44185E-02 rms(broyden)= 0.44165E-02
rms(prec ) = 0.66966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
2.8524 2.2648 1.6692 1.0042 1.0042 1.1096 1.1096 0.9708 0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37876.87397797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05707147
PAW double counting = 34919.91360157 -34250.35174972
entropy T*S EENTRO = 0.00316494
eigenvalues EBANDS = -2569.07319347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73502466 eV
energy without entropy = -445.73818960 energy(sigma->0) = -445.73607964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2134956E-02 (-0.4409422E-04)
number of electron 326.0000048 magnetization
augmentation part 9.1814366 magnetization
Broyden mixing:
rms(total) = 0.30454E-02 rms(broyden)= 0.30438E-02
rms(prec ) = 0.45272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.3295 2.3404 2.3404 1.0248 1.0248 1.0757 1.0757 1.1245 0.8914 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.81674266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09733676
PAW double counting = 34910.30512717 -34240.75477614
entropy T*S EENTRO = 0.00316434
eigenvalues EBANDS = -2568.16132761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73715962 eV
energy without entropy = -445.74032396 energy(sigma->0) = -445.73821440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1887296E-02 (-0.3187623E-04)
number of electron 326.0000048 magnetization
augmentation part 9.1825088 magnetization
Broyden mixing:
rms(total) = 0.24316E-02 rms(broyden)= 0.24303E-02
rms(prec ) = 0.31462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
3.7736 2.5232 2.3777 0.9885 0.9885 1.0255 1.0255 1.1204 1.0108 1.0108
0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37878.05854217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09861646
PAW double counting = 34901.51700479 -34231.96759087
entropy T*S EENTRO = 0.00316355
eigenvalues EBANDS = -2567.92175720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73904691 eV
energy without entropy = -445.74221046 energy(sigma->0) = -445.74010143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9980177E-03 (-0.1907427E-04)
number of electron 326.0000048 magnetization
augmentation part 9.1842814 magnetization
Broyden mixing:
rms(total) = 0.19372E-02 rms(broyden)= 0.19360E-02
rms(prec ) = 0.23268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
4.2133 2.6055 2.2715 1.2369 1.2369 1.0507 1.0507 1.0323 0.9758 0.9758
0.9147 0.9147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.96257261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09209117
PAW double counting = 34903.66465124 -34234.11178243
entropy T*S EENTRO = 0.00316352
eigenvalues EBANDS = -2568.01565435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74004493 eV
energy without entropy = -445.74320845 energy(sigma->0) = -445.74109944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5208645E-03 (-0.8128734E-05)
number of electron 326.0000048 magnetization
augmentation part 9.1838681 magnetization
Broyden mixing:
rms(total) = 0.14361E-02 rms(broyden)= 0.14349E-02
rms(prec ) = 0.16883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
5.2495 2.7962 2.3846 1.9529 1.0035 1.0035 0.9929 0.9929 1.0736 1.0736
1.0435 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.91313377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09314596
PAW double counting = 34911.30597329 -34241.75232774
entropy T*S EENTRO = 0.00316342
eigenvalues EBANDS = -2568.06744548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74056580 eV
energy without entropy = -445.74372922 energy(sigma->0) = -445.74162027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3530196E-03 (-0.4390154E-05)
number of electron 326.0000048 magnetization
augmentation part 9.1838276 magnetization
Broyden mixing:
rms(total) = 0.85997E-03 rms(broyden)= 0.85950E-03
rms(prec ) = 0.99751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
6.0528 2.9927 2.3598 2.3080 1.0829 1.0829 1.0190 1.0190 1.0281 0.8987
0.9963 0.9963 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.75942666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08997960
PAW double counting = 34916.72998666 -34247.17636832
entropy T*S EENTRO = 0.00316366
eigenvalues EBANDS = -2568.21831228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74091882 eV
energy without entropy = -445.74408248 energy(sigma->0) = -445.74197337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1005004E-03 (-0.3553029E-05)
number of electron 326.0000048 magnetization
augmentation part 9.1834354 magnetization
Broyden mixing:
rms(total) = 0.80995E-03 rms(broyden)= 0.80916E-03
rms(prec ) = 0.88813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
6.2097 3.0390 2.3526 2.3526 1.0378 1.0378 0.9311 0.9311 0.9999 0.9999
1.0433 1.0433 0.9294 0.9294 0.7685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.67320819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08960966
PAW double counting = 34917.79668616 -34248.24382012
entropy T*S EENTRO = 0.00316377
eigenvalues EBANDS = -2568.30350912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74101932 eV
energy without entropy = -445.74418309 energy(sigma->0) = -445.74207391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3266763E-04 (-0.6772188E-06)
number of electron 326.0000048 magnetization
augmentation part 9.1834101 magnetization
Broyden mixing:
rms(total) = 0.51622E-03 rms(broyden)= 0.51610E-03
rms(prec ) = 0.58513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
6.8024 3.0310 2.3720 2.3720 1.0388 1.0388 1.3309 1.3309 0.9671 0.9671
1.0187 1.0187 1.0420 0.8570 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.61511704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08860903
PAW double counting = 34917.47666466 -34247.92296886
entropy T*S EENTRO = 0.00316377
eigenvalues EBANDS = -2568.36146206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74105198 eV
energy without entropy = -445.74421575 energy(sigma->0) = -445.74210657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4819636E-04 (-0.8323673E-06)
number of electron 326.0000048 magnetization
augmentation part 9.1834257 magnetization
Broyden mixing:
rms(total) = 0.35892E-03 rms(broyden)= 0.35864E-03
rms(prec ) = 0.40911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
7.1365 3.0646 2.4524 2.4524 1.8647 0.9835 0.9835 1.0145 1.0145 1.0564
1.0564 1.1064 1.1064 0.8562 0.8562 0.9024 0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.53821709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08847165
PAW double counting = 34916.00287045 -34246.44875633
entropy T*S EENTRO = 0.00316376
eigenvalues EBANDS = -2568.43869114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74110018 eV
energy without entropy = -445.74426394 energy(sigma->0) = -445.74215477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2929545E-04 (-0.2880024E-06)
number of electron 326.0000048 magnetization
augmentation part 9.1833541 magnetization
Broyden mixing:
rms(total) = 0.37310E-03 rms(broyden)= 0.37302E-03
rms(prec ) = 0.40582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
7.4130 3.3333 2.6533 2.1746 2.1746 1.0336 1.0336 1.1107 1.1107 1.0744
1.0744 0.9414 0.9414 1.0266 1.0266 0.8762 0.8762 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.47667168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08864361
PAW double counting = 34915.31640989 -34245.76256230
entropy T*S EENTRO = 0.00316373
eigenvalues EBANDS = -2568.50017127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74112948 eV
energy without entropy = -445.74429321 energy(sigma->0) = -445.74218405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1523042E-04 (-0.2168184E-06)
number of electron 326.0000048 magnetization
augmentation part 9.1833198 magnetization
Broyden mixing:
rms(total) = 0.17885E-03 rms(broyden)= 0.17876E-03
rms(prec ) = 0.20150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
7.6327 3.5710 2.7743 2.2491 2.2023 1.0815 1.0815 1.2614 1.0908 1.0908
0.9254 0.9254 1.0367 1.0367 0.9574 0.9574 0.9418 0.9418 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.42648291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08833648
PAW double counting = 34914.90890038 -34245.35541822
entropy T*S EENTRO = 0.00316372
eigenvalues EBANDS = -2568.54970269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74114471 eV
energy without entropy = -445.74430842 energy(sigma->0) = -445.74219928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.9542571E-05 (-0.2292913E-06)
number of electron 326.0000048 magnetization
augmentation part 9.1833198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23157.70818432
-Hartree energ DENC = -37877.38644694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08769326
PAW double counting = 34914.43449465 -34244.88089501
entropy T*S EENTRO = 0.00316371
eigenvalues EBANDS = -2568.58922244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74115425 eV
energy without entropy = -445.74431796 energy(sigma->0) = -445.74220882
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.2655 2 -89.3053 3 -89.2601 4 -89.2923 5 -89.5848
6 -89.5448 7 -89.1874 8 -89.6207 9 -89.1794 10 -89.6146
11 -91.4170 12 -89.2271 13 -89.2732 14 -89.2416 15 -89.3156
16 -89.5833 17 -89.5548 18 -89.3031 19 -89.6185 20 -89.3078
21 -89.6246 22 -89.2574 23 -89.3310 24 -89.2615 25 -89.2853
26 -89.7515 27 -89.5315 28 -89.1506 29 -89.6208 30 -89.1693
31 -89.6144 32 -89.2379 33 -89.2792 34 -89.2425 35 -89.3257
36 -89.5093 37 -89.8155 38 -89.3339 39 -89.6088 40 -89.3625
41 -89.6250 42 -91.3506 43 -76.8743 44 -76.4918 45 -76.4355
46 -76.4393 47 -76.4456 48 -76.3433 49 -76.4368 50 -76.4380
51 -76.4319 52 -76.4209 53 -76.4307 54 -76.4389 55 -76.4901
56 -76.8986 57 -76.4447 58 -76.4345 59 -39.7134 60 -39.7477
61 -39.7765 62 -39.6758 63 -40.3073 64 -39.7787 65 -39.7473
66 -40.4178 67 -39.5763 68 -39.7557 69 -39.7764 70 -39.6696
71 -39.7748 72 -39.7444 73 -39.7957 74 -71.0003 75 -81.5520
76 -81.4682 77 -81.3264 78 -81.7519 79 -79.3973 80 -81.8522
E-fermi : -0.0266 XC(G=0): -5.5324 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3668 2.00000
2 -26.0697 2.00000
3 -25.8424 2.00000
4 -25.5200 2.00000
5 -25.3629 2.00000
6 -23.7663 2.00000
7 -21.2374 2.00000
8 -21.1669 2.00000
9 -21.1236 2.00000
10 -20.9770 2.00000
11 -20.8791 2.00000
12 -20.6948 2.00000
13 -20.6694 2.00000
14 -20.6531 2.00000
15 -20.6389 2.00000
16 -20.6370 2.00000
17 -20.6357 2.00000
18 -20.6311 2.00000
19 -20.5889 2.00000
20 -20.2012 2.00000
21 -20.1403 2.00000
22 -20.1148 2.00000
23 -16.4411 2.00000
24 -11.8540 2.00000
25 -11.2374 2.00000
26 -11.0504 2.00000
27 -10.7870 2.00000
28 -10.7408 2.00000
29 -10.5956 2.00000
30 -10.3339 2.00000
31 -10.2806 2.00000
32 -10.1669 2.00000
33 -10.0424 2.00000
34 -9.8693 2.00000
35 -9.8578 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.124 26.686 0.002 0.001 0.000 0.003 0.001 0.000
26.686 37.242 0.002 0.001 0.000 0.004 0.001 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 -0.002 -0.002 -0.641 0.001 0.001 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29354.53124-34726.95577 28530.06701 60.54185 -17.46339 -76.58446
Hartree 33753.61985-28463.69745 32587.36477 1.78169 25.75279 -2.98083
E(xc) -1328.79200 -1329.99838 -1327.77412 0.26222 -0.09955 -0.26192
Local -67363.61771 58927.76559-65353.64997 -54.88222 -19.47035 58.73163
n-local 904.03464 906.51439 905.03017 1.52418 -2.84040 -0.54214
augment -25.42388 -20.35735 -22.17628 -1.10417 1.02762 2.95764
Kinetic 4560.67294 4542.98336 4517.48106 -8.35159 12.30759 17.99779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4182453 -19.1889573 -19.1007129 -0.2280352 -0.7856766 -0.6823060
in kB -0.3186014 -14.6173263 -14.5501055 -0.1737075 -0.5984948 -0.5197515
external PRESSURE = -9.8286777 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50473 7.78987 0.68764 -0.006962 0.018069 0.037623
6.50842 9.75568 4.81540 -0.002401 -0.025900 -0.031773
0.75698 7.78492 2.08901 -0.002401 0.004851 -0.030707
0.75498 9.71642 3.44718 -0.020619 -0.009121 0.014326
6.55147 13.67366 4.73261 -0.030301 -0.065251 -0.067634
0.77489 13.59433 3.33076 0.035763 -0.035132 0.032191
6.51492 11.63705 0.68144 0.009465 -0.056767 0.032649
6.47667 5.81597 4.78999 0.003893 -0.000443 0.002961
0.75100 11.61316 2.07066 0.020467 -0.034395 -0.057951
0.72849 5.79794 3.40532 -0.001963 0.005435 -0.005546
2.53929 16.60637 5.59064 0.004733 -0.286115 0.149522
6.50826 7.79820 6.12437 -0.000843 -0.006290 0.029675
6.51088 9.72778 10.16820 -0.009418 -0.035265 -0.045641
0.76206 7.82121 7.51641 -0.016591 -0.047545 -0.058547
0.76267 9.79809 8.80602 -0.001217 -0.063272 0.087859
6.53023 13.64086 10.25909 -0.000244 -0.070752 0.106766
0.81224 13.70683 8.96004 0.061160 -0.021486 -0.114744
6.51611 11.73802 6.11265 -0.010644 0.024231 0.053729
6.47635 5.79739 10.21336 0.005980 0.018882 0.001631
0.75825 11.78606 7.51335 -0.015737 0.031671 -0.001963
0.73092 5.82303 8.83224 0.002543 -0.000921 0.007275
2.67264 7.78600 0.68768 0.012639 0.007091 0.041895
2.67349 9.75563 4.80635 0.013582 -0.028598 -0.090429
4.58861 7.79189 2.09161 0.005097 0.002554 -0.034079
4.59615 9.72579 3.45084 0.029602 -0.043921 0.017506
2.70429 13.59496 4.66632 -0.015035 -0.036423 -0.059504
4.65443 13.61407 3.34475 -0.080738 0.009879 0.047302
2.69163 11.59755 0.74015 -0.001257 0.012549 -0.002047
2.64402 5.81603 4.78861 0.001106 -0.016439 -0.007994
4.62244 11.62174 2.07658 -0.024397 0.015016 0.018637
4.56008 5.80193 3.40671 0.008281 0.018984 -0.015276
2.67219 7.79998 6.11633 0.004089 -0.032961 0.052038
2.67545 9.72294 10.17368 0.012560 -0.002809 -0.024345
4.58737 7.80916 7.50920 0.012378 -0.009011 -0.039304
4.59203 9.77970 8.81030 0.002585 -0.044191 0.067414
2.71112 13.58182 10.32445 -0.079773 -0.019345 0.003612
4.59280 13.65448 8.93152 0.004884 -0.000117 0.035905
2.66939 11.71497 6.12427 0.014928 0.150839 0.028335
2.64501 5.79589 10.21499 0.008963 0.002594 0.006719
4.59464 11.75635 7.49771 0.019276 -0.041771 -0.080266
4.55963 5.81674 8.83137 0.007464 -0.002475 0.008287
4.64756 16.68409 7.97852 0.125348 -0.289821 0.012113
2.64873 14.99929 5.58593 0.052880 0.359619 0.003548
0.84616 14.94306 2.31243 -0.030544 0.007047 -0.069031
2.56328 4.51278 5.86079 0.001366 -0.006607 0.024663
0.64543 4.48551 2.34332 0.004344 0.005331 -0.012728
2.78949 14.92218 0.51046 -0.008773 0.039109 0.083448
1.02668 15.17990 8.19914 -0.263133 0.103944 -0.049955
2.56234 4.48665 0.44286 0.002223 -0.005184 0.012800
0.64854 4.53058 7.74646 0.002650 0.010237 -0.017604
6.51756 15.02092 5.72600 0.245474 0.303669 -0.044581
4.69560 14.95743 2.32097 -0.008523 -0.025319 -0.062971
6.39408 4.51384 5.86371 0.004410 -0.005133 0.018466
4.47884 4.49064 2.34324 0.005835 0.006612 -0.012066
6.59118 14.96009 0.47462 -0.039671 0.054249 0.063928
4.52769 15.07313 8.03404 -0.044796 0.454460 0.097893
6.39358 4.48759 0.44114 0.008911 0.013522 0.007777
4.47904 4.52255 7.74817 0.003203 0.002689 -0.018891
0.09101 15.02530 1.64502 0.014997 0.021205 0.051935
7.15251 4.43565 6.51915 -0.002685 0.006597 -0.009081
1.40208 4.40012 1.68815 -0.003621 0.011952 0.012559
2.01617 15.03714 1.15100 0.058330 -0.039543 -0.046040
0.23281 15.69458 7.94245 0.184498 -0.106030 0.039517
7.15039 4.40256 1.09643 -0.007170 0.010557 -0.013631
1.40794 4.44466 7.09280 -0.003965 0.011774 0.013505
7.17976 15.73263 5.57932 -0.270768 -0.221427 0.043830
3.93042 15.02817 1.65756 0.044209 -0.004763 0.078392
3.32185 4.43019 6.51514 -0.003767 0.011732 -0.007978
5.23551 4.40670 1.68780 -0.008226 0.008411 0.013053
5.83314 15.04193 1.14127 0.036124 -0.011443 -0.041337
3.31893 4.40343 1.09845 -0.005160 0.010067 -0.012578
5.23827 4.44004 7.09376 -0.003115 0.008658 0.012847
3.17106 19.17287 7.25139 0.017408 0.100019 0.011147
3.73961 17.36691 6.63484 -0.280271 -0.077475 0.099138
6.16559 17.14124 7.76869 -0.033639 -0.155541 0.240852
2.67169 17.23345 4.14886 0.159113 0.121238 -0.263440
4.11679 17.37318 9.30776 -0.000038 -0.130816 0.054853
1.06380 17.00305 6.08393 0.046998 0.067226 0.037420
3.13508 20.10609 7.43583 -0.041986 -0.157922 -0.017791
4.73268 17.99595 5.79356 0.060632 0.201168 -0.450088
-----------------------------------------------------------------------------------
total drift: 0.061941 0.021219 0.016505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7411542481 eV
energy without entropy= -445.7443179563 energy(sigma->0) = -445.74220882
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.705
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.926 0.156 1.787
6 0.708 0.934 0.150 1.792
7 0.724 0.944 0.060 1.728
8 0.706 0.916 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.917 0.148 1.771
11 0.629 0.955 0.488 2.071
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.063 1.719
14 0.724 0.926 0.057 1.708
15 0.722 0.928 0.061 1.711
16 0.708 0.931 0.150 1.790
17 0.706 0.926 0.157 1.789
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.148 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.147 1.768
22 0.723 0.926 0.057 1.707
23 0.722 0.931 0.062 1.715
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.062 1.718
26 0.708 0.913 0.152 1.773
27 0.708 0.928 0.149 1.786
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.946 0.060 1.729
31 0.706 0.917 0.148 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.928 0.061 1.711
36 0.708 0.936 0.151 1.795
37 0.706 0.914 0.153 1.773
38 0.722 0.930 0.058 1.710
39 0.706 0.918 0.148 1.772
40 0.722 0.927 0.057 1.706
41 0.706 0.915 0.148 1.769
42 0.627 0.950 0.483 2.061
43 1.237 2.970 0.005 4.212
44 1.247 2.931 0.009 4.187
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.248 2.931 0.010 4.189
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.932 0.010 4.188
52 1.247 2.930 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.931 0.009 4.188
56 1.237 2.966 0.005 4.208
57 1.247 2.930 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.007 0.001 0.149
74 0.987 2.068 0.020 3.075
75 1.474 3.751 0.006 5.231
76 1.475 3.752 0.006 5.233
77 1.476 3.747 0.006 5.228
78 1.473 3.753 0.005 5.232
79 1.472 3.744 0.008 5.224
80 1.493 3.640 0.010 5.143
--------------------------------------------------
tot 61.79 110.52 5.00 177.31
total amount of memory used by VASP MPI-rank0 810200. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9185. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 712.684
User time (sec): 711.064
System time (sec): 1.620
Elapsed time (sec): 712.690
Maximum memory used (kb): 1576904.
Average memory used (kb): N/A
Minor page faults: 162728
Major page faults: 0
Voluntary context switches: 7635