./iterations/neb0_image01_iter26_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 13:59:14
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.67 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.434- 43 1.65 27 2.35 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 56 1.62 75 1.62 74 1.69
43 0.365 0.594 0.518- 11 1.62 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.597 0.742- 63 0.95 17 1.67
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.018 0.621 0.740- 48 0.95
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.470 0.684 0.633- 73 1.04 42 1.69 11 1.69
75 0.809 0.672 0.721- 42 1.62
76 0.392 0.680 0.387- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.538- 11 1.62
79 0.422 0.793 0.667- 80 1.62
80 0.578 0.795 0.566- 79 1.62
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)
0.847819680 0.306660840 0.063402140
0.848045020 0.385022250 0.444753280
0.097687700 0.306687090 0.193223400
0.097966550 0.382910810 0.318078450
0.853512400 0.540673270 0.434812910
0.103383490 0.537126540 0.308822150
0.849199040 0.457945090 0.065000100
0.844239070 0.228852990 0.441958800
0.099126580 0.458142640 0.193094910
0.094263960 0.228205130 0.314251420
0.345227430 0.657301200 0.521335950
0.847718460 0.307308300 0.564224040
0.849064460 0.383024380 0.938987460
0.097798090 0.307375160 0.693135160
0.098918770 0.385262890 0.812015020
0.849081290 0.536725540 0.948845160
0.098161230 0.540638210 0.822627350
0.849725540 0.463872100 0.562878700
0.844176870 0.228102850 0.942726130
0.098611260 0.464024030 0.693334450
0.094187240 0.228873200 0.814999460
0.347611960 0.306612600 0.063413840
0.348389120 0.384821730 0.444406760
0.597717950 0.306553130 0.193011320
0.598474390 0.382753730 0.317751130
0.355626800 0.539363220 0.433577720
0.605175810 0.536893490 0.307328300
0.348766640 0.457859680 0.065528020
0.344392480 0.228757910 0.441914480
0.599546320 0.457900990 0.192510360
0.594327540 0.228083940 0.314023800
0.347843870 0.307188060 0.564241900
0.348444920 0.383018440 0.939247350
0.597820800 0.307387240 0.693290390
0.598748420 0.385208760 0.812577570
0.347292950 0.536506080 0.949876710
0.596603590 0.539093300 0.824331880
0.349134880 0.463373720 0.563734520
0.344027310 0.228057390 0.942812550
0.599641030 0.463667160 0.692824320
0.594093070 0.228860630 0.815139760
0.603911320 0.658119900 0.740844990
0.364597260 0.593552770 0.517762550
0.111472430 0.589527010 0.212930520
0.333373220 0.177633060 0.541587240
0.083181990 0.176555230 0.216030480
0.360904100 0.588579910 0.046079780
0.111324860 0.596724700 0.742032170
0.333144870 0.176433760 0.041100610
0.083386030 0.177865330 0.714984850
0.842627800 0.595801880 0.517295510
0.613599120 0.588779130 0.210441340
0.833340200 0.177786580 0.541792810
0.583371350 0.176400820 0.215900550
0.862061770 0.589132730 0.044447460
0.591252370 0.594154800 0.742661410
0.833392900 0.176503500 0.041083600
0.583309120 0.177888630 0.715038190
0.011703230 0.593077620 0.152565950
0.932624540 0.174520230 0.601987740
0.182213980 0.173091030 0.155861350
0.261244120 0.593131340 0.106033250
0.017621140 0.621219090 0.739866010
0.932304400 0.173152690 0.101412400
0.182715550 0.174533130 0.654883210
0.939924130 0.620827660 0.518495910
0.512446440 0.592823240 0.151275730
0.432572790 0.174359140 0.601825410
0.682300330 0.172989280 0.155622820
0.762048180 0.593145420 0.104645890
0.432192420 0.173005130 0.101276400
0.682661750 0.174610880 0.654912080
0.458251780 0.724782810 0.640072460
0.470285580 0.684160860 0.633207050
0.808701550 0.672246440 0.721342130
0.391925060 0.679951500 0.387281720
0.561805490 0.681130140 0.875104060
0.140182850 0.670731950 0.537785280
0.422374150 0.793372360 0.667133370
0.578098550 0.795436970 0.565597910
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)
0.84781968 0.30666084 0.06340214
0.84804502 0.38502225 0.44475328
0.09768770 0.30668709 0.19322340
0.09796655 0.38291081 0.31807845
0.85351240 0.54067327 0.43481291
0.10338349 0.53712654 0.30882215
0.84919904 0.45794509 0.06500010
0.84423907 0.22885299 0.44195880
0.09912658 0.45814264 0.19309491
0.09426396 0.22820513 0.31425142
0.34522743 0.65730120 0.52133595
0.84771846 0.30730830 0.56422404
0.84906446 0.38302438 0.93898746
0.09779809 0.30737516 0.69313516
0.09891877 0.38526289 0.81201502
0.84908129 0.53672554 0.94884516
0.09816123 0.54063821 0.82262735
0.84972554 0.46387210 0.56287870
0.84417687 0.22810285 0.94272613
0.09861126 0.46402403 0.69333445
0.09418724 0.22887320 0.81499946
0.34761196 0.30661260 0.06341384
0.34838912 0.38482173 0.44440676
0.59771795 0.30655313 0.19301132
0.59847439 0.38275373 0.31775113
0.35562680 0.53936322 0.43357772
0.60517581 0.53689349 0.30732830
0.34876664 0.45785968 0.06552802
0.34439248 0.22875791 0.44191448
0.59954632 0.45790099 0.19251036
0.59432754 0.22808394 0.31402380
0.34784387 0.30718806 0.56424190
0.34844492 0.38301844 0.93924735
0.59782080 0.30738724 0.69329039
0.59874842 0.38520876 0.81257757
0.34729295 0.53650608 0.94987671
0.59660359 0.53909330 0.82433188
0.34913488 0.46337372 0.56373452
0.34402731 0.22805739 0.94281255
0.59964103 0.46366716 0.69282432
0.59409307 0.22886063 0.81513976
0.60391132 0.65811990 0.74084499
0.36459726 0.59355277 0.51776255
0.11147243 0.58952701 0.21293052
0.33337322 0.17763306 0.54158724
0.08318199 0.17655523 0.21603048
0.36090410 0.58857991 0.04607978
0.11132486 0.59672470 0.74203217
0.33314487 0.17643376 0.04110061
0.08338603 0.17786533 0.71498485
0.84262780 0.59580188 0.51729551
0.61359912 0.58877913 0.21044134
0.83334020 0.17778658 0.54179281
0.58337135 0.17640082 0.21590055
0.86206177 0.58913273 0.04444746
0.59125237 0.59415480 0.74266141
0.83339290 0.17650350 0.04108360
0.58330912 0.17788863 0.71503819
0.01170323 0.59307762 0.15256595
0.93262454 0.17452023 0.60198774
0.18221398 0.17309103 0.15586135
0.26124412 0.59313134 0.10603325
0.01762114 0.62121909 0.73986601
0.93230440 0.17315269 0.10141240
0.18271555 0.17453313 0.65488321
0.93992413 0.62082766 0.51849591
0.51244644 0.59282324 0.15127573
0.43257279 0.17435914 0.60182541
0.68230033 0.17298928 0.15562282
0.76204818 0.59314542 0.10464589
0.43219242 0.17300513 0.10127640
0.68266175 0.17461088 0.65491208
0.45825178 0.72478281 0.64007246
0.47028558 0.68416086 0.63320705
0.80870155 0.67224644 0.72134213
0.39192506 0.67995150 0.38728172
0.56180549 0.68113014 0.87510406
0.14018285 0.67073195 0.53778528
0.42237415 0.79337236 0.66713337
0.57809855 0.79543697 0.56559791
position of ions in cartesian coordinates (Angst):
6.49692699 7.76655377 0.68710548
6.49865379 9.75115051 4.81990693
0.74859061 7.76721858 2.09401222
0.75072747 9.69767576 3.44709886
6.54055087 13.69319937 4.71218056
0.79223802 13.60337418 3.34678593
6.50749716 11.59800894 0.70442298
6.46948842 5.79597660 4.78962242
0.75961690 11.60301213 2.09261974
0.72235415 5.77956876 3.40562434
2.64551232 16.64694165 5.64985324
6.49615133 7.78295147 6.11464262
6.50646586 9.70055205 10.17605124
0.74943654 7.78464478 7.51168594
0.75802443 9.75724500 8.80001790
6.50659483 13.59321837 10.28288170
0.75221932 13.69231143 8.91502648
6.51153179 11.74811758 6.10006282
6.46901177 5.77697840 10.21656818
0.75566795 11.75196539 7.51384570
0.72176624 5.79648844 8.83236105
2.66378521 7.76533203 0.68723227
2.66974067 9.74607210 4.81615160
4.58037242 7.76382588 2.09171386
4.58616910 9.69369752 3.44355161
2.72520373 13.66002078 4.69879448
4.63752275 13.59747191 3.33059669
2.67263364 11.59584583 0.71014419
2.63911401 5.79356858 4.78914212
4.59438340 11.59689205 2.08628482
4.55439137 5.77649948 3.40315757
2.66556236 7.77990625 6.11483617
2.67016827 9.70040162 10.17886774
4.58116057 7.78495072 7.51336821
4.58826902 9.75587410 8.80611440
2.66134061 13.58766028 10.29406087
4.57183297 13.65318473 8.93349891
2.67545550 11.73549551 6.10933756
2.63631568 5.77582707 10.21750474
4.59510918 11.74292723 7.50831729
4.55259460 5.79617009 8.83388152
4.62783284 16.66767621 8.02872978
2.79394526 15.03243616 5.61112737
0.85422438 14.93047896 2.30758341
2.55467232 4.49877040 5.86932173
0.63743191 4.47147307 2.34117848
2.76564421 14.90649252 0.49937856
0.85309353 15.11276910 8.04159555
2.55292245 4.46839669 0.44541800
0.63899549 4.50465292 7.74847672
6.45714109 15.08939757 5.60606594
4.70207142 14.91153800 2.28060752
6.38596929 4.50265848 5.87154955
4.47043299 4.46756245 2.33977039
6.60606555 14.92049335 0.48168868
4.53082604 15.04768330 8.04841479
6.38637313 4.47016294 0.44523365
4.46995612 4.50524302 7.74905477
0.08968302 15.02040242 1.65339687
7.14679511 4.41993425 6.52389766
1.39632395 4.38373804 1.68910997
2.00193982 15.02176294 1.14910990
0.13503256 15.73311892 8.01812032
7.14434185 4.38529966 1.09903255
1.40016753 4.42026096 7.09713962
7.20273260 15.72320548 5.61907499
3.92692831 15.01395994 1.63941442
3.31484855 4.41585445 6.52213844
5.22853566 4.38116110 1.68652496
5.83965141 15.02211954 1.13407472
3.31193373 4.38156252 1.09755868
5.23130526 4.42223007 7.09745249
3.51162922 18.35599440 6.93663167
3.60384543 17.32719477 6.86222943
6.19716085 17.02544779 7.81737221
3.00336093 17.22058768 4.19707269
4.30517165 17.25043815 9.48373023
1.07423520 16.98709151 5.82811890
3.23669535 20.09310706 7.22989779
4.43002700 20.14539579 6.12953161
--------------------------------------------------------------------------------------------------------
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 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. 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 2366
Maximum index for augmentation-charges 4213 (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) : 0.2088493E+04 (-0.1160664E+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 = 21712.88652591
-Hartree energ DENC = -35896.16402139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70262611
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00245098
eigenvalues EBANDS = -538.02237301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.49256149 eV
energy without entropy = 2088.49011051 energy(sigma->0) = 2088.49174449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229030E+04 (-0.2139880E+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 = 21712.88652591
-Hartree energ DENC = -35896.16402139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70262611
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660747
eigenvalues EBANDS = -2767.05663148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.53754049 eV
energy without entropy = -140.54414796 energy(sigma->0) = -140.53974298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3213567E+03 (-0.3177399E+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 = 21712.88652591
-Hartree energ DENC = -35896.16402139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70262611
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00184534
eigenvalues EBANDS = -3088.40486492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.89422674 eV
energy without entropy = -461.89238141 energy(sigma->0) = -461.89361163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1352328E+02 (-0.1329500E+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 = 21712.88652591
-Hartree energ DENC = -35896.16402139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70262611
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00499243
eigenvalues EBANDS = -3101.92500178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.41751070 eV
energy without entropy = -475.41251827 energy(sigma->0) = -475.41584655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4836483E+00 (-0.4833456E+00)
number of electron 325.9999940 magnetization
augmentation part 12.3838576 magnetization
Broyden mixing:
rms(total) = 0.43509E+01 rms(broyden)= 0.43478E+01
rms(prec ) = 0.45604E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -35896.16402139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70262611
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00756538
eigenvalues EBANDS = -3102.40607709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.90115895 eV
energy without entropy = -475.89359358 energy(sigma->0) = -475.89863716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1720523E+02 (-0.2407899E+02)
number of electron 325.9999907 magnetization
augmentation part 7.8961913 magnetization
Broyden mixing:
rms(total) = 0.41040E+01 rms(broyden)= 0.41021E+01
rms(prec ) = 0.44954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36280.09902061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19545839
PAW double counting = 19950.45809499 -19282.14780896
entropy T*S EENTRO = 0.05205015
eigenvalues EBANDS = -2721.92309811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.69592404 eV
energy without entropy = -458.74797419 energy(sigma->0) = -458.71327409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.7464778E+01 (-0.6312723E+01)
number of electron 325.9999973 magnetization
augmentation part 9.5908814 magnetization
Broyden mixing:
rms(total) = 0.21719E+01 rms(broyden)= 0.21694E+01
rms(prec ) = 0.23114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7643
1.1601 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36321.47002082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57243592
PAW double counting = 23603.22972766 -22932.84282656
entropy T*S EENTRO = -0.02333825
eigenvalues EBANDS = -2673.46552447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.23114641 eV
energy without entropy = -451.20780816 energy(sigma->0) = -451.22336699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5927103E+01 (-0.1061631E+01)
number of electron 325.9999925 magnetization
augmentation part 9.0352378 magnetization
Broyden mixing:
rms(total) = 0.11730E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.11919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
1.3198 0.8861 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36362.89341100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37513802
PAW double counting = 29071.69134455 -28402.21138692
entropy T*S EENTRO = -0.02703059
eigenvalues EBANDS = -2630.00709807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30404390 eV
energy without entropy = -445.27701330 energy(sigma->0) = -445.29503370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6174950E+00 (-0.5785207E+00)
number of electron 325.9999939 magnetization
augmentation part 9.2843850 magnetization
Broyden mixing:
rms(total) = 0.59993E+00 rms(broyden)= 0.59819E+00
rms(prec ) = 0.63267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
1.8545 0.3536 0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36388.41383679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92628638
PAW double counting = 31888.78100098 -31219.40738842
entropy T*S EENTRO = -0.05463050
eigenvalues EBANDS = -2606.28638068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68654892 eV
energy without entropy = -444.63191842 energy(sigma->0) = -444.66833875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1529076E+00 (-0.1437932E+00)
number of electron 325.9999919 magnetization
augmentation part 8.9885790 magnetization
Broyden mixing:
rms(total) = 0.55780E+00 rms(broyden)= 0.55423E+00
rms(prec ) = 0.58616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.3315 1.4813 0.9677 0.6108 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36410.82680029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77484658
PAW double counting = 34179.85176921 -33510.66554545
entropy T*S EENTRO = 0.01964281
eigenvalues EBANDS = -2586.45595427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53364130 eV
energy without entropy = -444.55328411 energy(sigma->0) = -444.54018890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1204958E+00 (-0.4400779E+00)
number of electron 325.9999961 magnetization
augmentation part 9.5774482 magnetization
Broyden mixing:
rms(total) = 0.99212E+00 rms(broyden)= 0.98299E+00
rms(prec ) = 0.10945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
2.3199 1.0487 1.0487 0.6625 0.3309 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36428.58519872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97051851
PAW double counting = 34972.50135711 -34302.98518091
entropy T*S EENTRO = -0.04362510
eigenvalues EBANDS = -2570.28040814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65413714 eV
energy without entropy = -444.61051204 energy(sigma->0) = -444.63959544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3307152E+00 (-0.4668503E+00)
number of electron 325.9999921 magnetization
augmentation part 9.0064358 magnetization
Broyden mixing:
rms(total) = 0.34981E+00 rms(broyden)= 0.33203E+00
rms(prec ) = 0.36012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
2.3248 1.6062 0.8544 0.7404 0.7404 0.3661 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36424.44359935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26196536
PAW double counting = 35125.31517052 -34455.92359296
entropy T*S EENTRO = -0.00475288
eigenvalues EBANDS = -2574.29701268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32342189 eV
energy without entropy = -444.31866901 energy(sigma->0) = -444.32183760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4932735E-01 (-0.2773267E-01)
number of electron 325.9999930 magnetization
augmentation part 9.1394732 magnetization
Broyden mixing:
rms(total) = 0.42969E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.47141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.2425 1.9348 0.8822 0.8822 0.9100 0.7080 0.3632 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36425.26271330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16175015
PAW double counting = 34990.72200367 -34321.17883071
entropy T*S EENTRO = -0.02110426
eigenvalues EBANDS = -2573.56225491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37274924 eV
energy without entropy = -444.35164498 energy(sigma->0) = -444.36571449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4040620E-02 (-0.2219172E-02)
number of electron 325.9999931 magnetization
augmentation part 9.1579918 magnetization
Broyden mixing:
rms(total) = 0.24012E-01 rms(broyden)= 0.23911E-01
rms(prec ) = 0.28188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
2.4488 1.9045 1.0205 1.0205 1.0127 0.7417 0.7417 0.3646 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36425.51588399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18114786
PAW double counting = 34929.30020023 -34259.71607606
entropy T*S EENTRO = -0.01905689
eigenvalues EBANDS = -2573.37552113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37678986 eV
energy without entropy = -444.35773297 energy(sigma->0) = -444.37043756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5737477E-02 (-0.9933325E-03)
number of electron 325.9999932 magnetization
augmentation part 9.1711705 magnetization
Broyden mixing:
rms(total) = 0.58209E-01 rms(broyden)= 0.58042E-01
rms(prec ) = 0.64761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.5091 2.5091 1.2819 1.0563 0.8839 0.8839 0.6819 0.6819 0.3644 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36427.14540329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27357702
PAW double counting = 34914.26924990 -34244.67930750
entropy T*S EENTRO = -0.01984965
eigenvalues EBANDS = -2571.84919394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38252734 eV
energy without entropy = -444.36267769 energy(sigma->0) = -444.37591079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.3271352E-03 (-0.2060817E-03)
number of electron 325.9999931 magnetization
augmentation part 9.1571888 magnetization
Broyden mixing:
rms(total) = 0.24581E-01 rms(broyden)= 0.24407E-01
rms(prec ) = 0.27693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.7855 2.5213 1.4773 0.9504 0.9504 0.9780 0.8121 0.8121 0.6676 0.3644
0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36427.48563569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29060952
PAW double counting = 34863.41095789 -34193.81603167
entropy T*S EENTRO = -0.01910557
eigenvalues EBANDS = -2571.53139480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38220020 eV
energy without entropy = -444.36309463 energy(sigma->0) = -444.37583168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2260670E-02 (-0.1131345E-03)
number of electron 325.9999930 magnetization
augmentation part 9.1462448 magnetization
Broyden mixing:
rms(total) = 0.89692E-02 rms(broyden)= 0.83374E-02
rms(prec ) = 0.99279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.8782 2.5629 1.5915 1.1608 1.1608 0.8977 0.8977 0.7905 0.7905 0.6825
0.3644 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36427.93955349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32345241
PAW double counting = 34855.37135925 -34185.77777277
entropy T*S EENTRO = -0.02084429
eigenvalues EBANDS = -2571.10950208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38446087 eV
energy without entropy = -444.36361658 energy(sigma->0) = -444.37751277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2089339E-02 (-0.5158461E-04)
number of electron 325.9999930 magnetization
augmentation part 9.1471635 magnetization
Broyden mixing:
rms(total) = 0.45412E-02 rms(broyden)= 0.45213E-02
rms(prec ) = 0.57295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
3.0508 2.3124 2.3124 1.1303 1.1303 0.9123 0.9123 0.9821 0.9821 0.7661
0.6888 0.3644 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36428.33067812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33220915
PAW double counting = 34849.74564374 -34180.15172262
entropy T*S EENTRO = -0.02082497
eigenvalues EBANDS = -2570.72957751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38655021 eV
energy without entropy = -444.36572525 energy(sigma->0) = -444.37960856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1706979E-02 (-0.1986321E-04)
number of electron 325.9999930 magnetization
augmentation part 9.1457685 magnetization
Broyden mixing:
rms(total) = 0.77178E-02 rms(broyden)= 0.76959E-02
rms(prec ) = 0.85542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
3.0702 2.4146 2.2622 1.1957 1.1957 1.3067 0.2905 0.3644 0.8957 0.8957
0.9915 0.7951 0.7951 0.6868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36428.66903831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34306966
PAW double counting = 34852.90639693 -34183.31510079
entropy T*S EENTRO = -0.02132437
eigenvalues EBANDS = -2570.40066042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38825719 eV
energy without entropy = -444.36693282 energy(sigma->0) = -444.38114907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1170317E-02 (-0.1559445E-04)
number of electron 325.9999930 magnetization
augmentation part 9.1480575 magnetization
Broyden mixing:
rms(total) = 0.29006E-02 rms(broyden)= 0.28758E-02
rms(prec ) = 0.33709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
3.2820 2.4215 2.1002 1.5541 1.5541 0.2905 0.3644 0.9914 0.9914 0.9093
0.9093 0.8816 0.8816 0.8112 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36428.88638370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34086986
PAW double counting = 34853.11400275 -34183.52385908
entropy T*S EENTRO = -0.02088807
eigenvalues EBANDS = -2570.18156938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38942751 eV
energy without entropy = -444.36853943 energy(sigma->0) = -444.38246482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8431248E-03 (-0.1050755E-04)
number of electron 325.9999930 magnetization
augmentation part 9.1498892 magnetization
Broyden mixing:
rms(total) = 0.27852E-02 rms(broyden)= 0.27512E-02
rms(prec ) = 0.31949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
4.2496 2.4903 2.4903 1.8811 1.8811 1.1534 1.1534 1.0829 0.9182 0.9182
0.2905 0.3644 0.8238 0.8238 0.7424 0.6979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.11457038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34291385
PAW double counting = 34854.82485144 -34185.23537261
entropy T*S EENTRO = -0.02049386
eigenvalues EBANDS = -2569.95599920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39027063 eV
energy without entropy = -444.36977677 energy(sigma->0) = -444.38343935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6672244E-03 (-0.1343123E-04)
number of electron 325.9999930 magnetization
augmentation part 9.1495517 magnetization
Broyden mixing:
rms(total) = 0.28059E-02 rms(broyden)= 0.28050E-02
rms(prec ) = 0.30951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
5.2972 2.7974 2.4084 1.6275 1.4660 1.4660 0.2905 0.3644 0.9906 0.9906
0.9113 0.9113 1.0049 1.0049 0.8012 0.8012 0.6873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.34106526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34557984
PAW double counting = 34857.98985768 -34188.40066791
entropy T*S EENTRO = -0.02050349
eigenvalues EBANDS = -2569.73253883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39093786 eV
energy without entropy = -444.37043437 energy(sigma->0) = -444.38410336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1102480E-03 (-0.2607078E-05)
number of electron 325.9999930 magnetization
augmentation part 9.1492797 magnetization
Broyden mixing:
rms(total) = 0.15849E-02 rms(broyden)= 0.15802E-02
rms(prec ) = 0.17290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
5.6241 2.7547 2.4902 1.3433 1.3433 1.4238 1.4238 1.1828 1.1828 0.2905
0.3644 0.9146 0.9146 0.8591 0.8591 0.8036 0.8036 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.33104173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34360619
PAW double counting = 34857.20490236 -34187.61490579
entropy T*S EENTRO = -0.02063975
eigenvalues EBANDS = -2569.74136950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39104810 eV
energy without entropy = -444.37040835 energy(sigma->0) = -444.38416819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.5603393E-04 (-0.1969299E-05)
number of electron 325.9999930 magnetization
augmentation part 9.1492785 magnetization
Broyden mixing:
rms(total) = 0.74348E-03 rms(broyden)= 0.73763E-03
rms(prec ) = 0.82162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
6.0236 3.0017 2.5368 1.3737 1.3737 1.4718 1.4718 1.0339 1.0339 1.2095
1.2095 0.2905 0.3644 0.9253 0.9253 0.8341 0.8341 0.6889 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.34232248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34377284
PAW double counting = 34857.30689280 -34187.71703410
entropy T*S EENTRO = -0.02071868
eigenvalues EBANDS = -2569.73009463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39110414 eV
energy without entropy = -444.37038545 energy(sigma->0) = -444.38419791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.7818810E-04 (-0.7962461E-06)
number of electron 325.9999930 magnetization
augmentation part 9.1489098 magnetization
Broyden mixing:
rms(total) = 0.33648E-03 rms(broyden)= 0.32772E-03
rms(prec ) = 0.36887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
6.7934 3.0474 2.4890 2.2146 1.5991 1.5991 1.0416 1.0416 1.1894 1.1894
0.2905 0.3644 0.9229 0.9229 0.8808 0.8808 0.6887 0.8553 0.8553 0.8145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.38199398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34458098
PAW double counting = 34858.71384944 -34189.12432312
entropy T*S EENTRO = -0.02076295
eigenvalues EBANDS = -2569.69093281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39118233 eV
energy without entropy = -444.37041937 energy(sigma->0) = -444.38426134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3370793E-04 (-0.2607238E-06)
number of electron 325.9999930 magnetization
augmentation part 9.1489328 magnetization
Broyden mixing:
rms(total) = 0.25555E-03 rms(broyden)= 0.25543E-03
rms(prec ) = 0.28631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
6.9495 3.1751 2.4984 2.1535 1.5016 1.5016 1.5102 1.0515 1.0515 0.2905
0.3644 1.0493 1.0493 0.9219 0.9219 0.9772 0.9772 0.8220 0.8220 0.6894
0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.39521409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34436240
PAW double counting = 34858.52880376 -34188.93889396
entropy T*S EENTRO = -0.02074764
eigenvalues EBANDS = -2569.67792662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39121603 eV
energy without entropy = -444.37046840 energy(sigma->0) = -444.38430015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1775116E-04 (-0.1188377E-06)
number of electron 325.9999930 magnetization
augmentation part 9.1489316 magnetization
Broyden mixing:
rms(total) = 0.16283E-03 rms(broyden)= 0.16280E-03
rms(prec ) = 0.18632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
7.1777 3.3546 2.4675 2.4675 1.5725 1.5725 1.5063 1.0770 1.0770 1.1848
1.1848 0.2905 0.3644 0.9199 0.9199 0.9944 0.9944 0.8570 0.8570 0.6889
0.8353 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.39970352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34423277
PAW double counting = 34858.44438464 -34188.85440165
entropy T*S EENTRO = -0.02074828
eigenvalues EBANDS = -2569.67339786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39123378 eV
energy without entropy = -444.37048551 energy(sigma->0) = -444.38431769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1377093E-04 (-0.1360547E-06)
number of electron 325.9999930 magnetization
augmentation part 9.1489546 magnetization
Broyden mixing:
rms(total) = 0.22378E-03 rms(broyden)= 0.22368E-03
rms(prec ) = 0.24535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
7.2391 3.3456 2.5955 2.5955 1.6701 1.6701 1.0346 1.0346 0.2905 0.3644
0.9759 0.9759 1.1727 1.1727 1.1860 0.9233 0.9233 1.0704 1.0704 0.6891
0.7839 0.8376 0.8376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.40311494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34398151
PAW double counting = 34858.23255907 -34188.64254810
entropy T*S EENTRO = -0.02074168
eigenvalues EBANDS = -2569.66978354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39124756 eV
energy without entropy = -444.37050588 energy(sigma->0) = -444.38433366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5224858E-05 (-0.3499699E-07)
number of electron 325.9999930 magnetization
augmentation part 9.1489546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.88652591
-Hartree energ DENC = -36429.40706378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34403556
PAW double counting = 34858.20884560 -34188.61884478
entropy T*S EENTRO = -0.02073966
eigenvalues EBANDS = -2569.66588583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39125278 eV
energy without entropy = -444.37051312 energy(sigma->0) = -444.38433956
--------------------------------------------------------------------------------------------------------
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 -89.5810 2 -89.6325 3 -89.5825 4 -89.5965 5 -89.7184
6 -89.7444 7 -89.4631 8 -89.9277 9 -89.4687 10 -89.9195
11 -90.5696 12 -89.5579 13 -89.5973 14 -89.5602 15 -89.6377
16 -89.7262 17 -89.7420 18 -89.5689 19 -89.9182 20 -89.5768
21 -89.9283 22 -89.5803 23 -89.6410 24 -89.5807 25 -89.5947
26 -89.8766 27 -89.6938 28 -89.4426 29 -89.9297 30 -89.4452
31 -89.9198 32 -89.5612 33 -89.5962 34 -89.5623 35 -89.6437
36 -89.6861 37 -89.8636 38 -89.5999 39 -89.9189 40 -89.6001
41 -89.9281 42 -90.5356 43 -76.6133 44 -76.5789 45 -76.7216
46 -76.7261 47 -76.5118 48 -76.3176 49 -76.7263 50 -76.7238
51 -76.3044 52 -76.5230 53 -76.7198 54 -76.7236 55 -76.5434
56 -76.5709 57 -76.7247 58 -76.7208 59 -39.7901 60 -40.0266
61 -40.0589 62 -39.7375 63 -40.5750 64 -40.0554 65 -40.0324
66 -40.1979 67 -39.7016 68 -40.0311 69 -40.0559 70 -39.7120
71 -40.0587 72 -40.0273 73 -38.7034 74 -68.4625 75 -80.8354
76 -80.5514 77 -80.5821 78 -81.0098 79 -80.0027 80 -79.7695
E-fermi : -0.5357 XC(G=0): -5.5636 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2662 2.00000
2 -25.1338 2.00000
3 -24.6024 2.00000
4 -24.5762 2.00000
5 -24.2043 2.00000
6 -21.4623 2.00000
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22 -20.1997 2.00000
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24 -12.1089 2.00000
25 -11.4430 2.00000
26 -11.1217 2.00000
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29 -10.7276 2.00000
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33 -10.2014 2.00000
34 -10.0878 2.00000
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129 -3.4606 2.00000
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133 -3.2273 2.00000
134 -3.2116 2.00000
135 -3.1967 2.00000
136 -2.9431 2.00000
137 -2.9048 2.00000
138 -2.5578 2.00000
139 -2.4224 2.00000
140 -2.3947 2.00000
141 -2.3194 2.00000
142 -2.3112 2.00000
143 -2.2131 2.00000
144 -2.1837 2.00000
145 -2.0912 2.00000
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148 -2.0390 2.00000
149 -1.9988 2.00000
150 -1.9897 2.00000
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155 -1.7080 2.00000
156 -1.6924 2.00000
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160 -1.1984 2.00003
161 -1.0059 2.00439
162 -0.7402 2.05464
163 -0.4609 0.41322
164 -0.4211 0.18521
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166 0.8799 -0.00000
167 0.8848 -0.00000
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170 0.9583 -0.00000
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174 1.2452 -0.00000
175 1.2928 -0.00000
176 1.4546 -0.00000
177 1.4704 -0.00000
178 1.6206 -0.00000
179 1.7740 -0.00000
180 1.8121 -0.00000
181 1.9392 -0.00000
182 1.9441 -0.00000
183 2.3139 -0.00000
184 2.3190 -0.00000
185 2.3952 -0.00000
186 2.4700 -0.00000
187 2.4771 -0.00000
188 2.5151 -0.00000
189 2.6414 -0.00000
190 2.6908 -0.00000
191 2.7020 -0.00000
192 2.7323 -0.00000
193 2.7653 -0.00000
194 2.7736 -0.00000
195 2.7903 -0.00000
196 3.0569 -0.00000
197 3.0660 -0.00000
198 3.1313 -0.00000
199 3.2278 -0.00000
200 3.4072 -0.00000
201 3.4108 -0.00000
202 3.4194 -0.00000
203 3.4502 -0.00000
204 3.4535 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2647 2.00000
2 -25.1339 2.00000
3 -24.6019 2.00000
4 -24.5758 2.00000
5 -24.2035 2.00000
6 -21.3049 2.00000
7 -21.3030 2.00000
8 -21.2717 2.00000
9 -21.2700 2.00000
10 -21.1813 2.00000
11 -21.1600 2.00000
12 -20.9359 2.00000
13 -20.7566 2.00000
14 -20.7116 2.00000
15 -20.6239 2.00000
16 -20.6100 2.00000
17 -20.6078 2.00000
18 -20.5701 2.00000
19 -20.5677 2.00000
20 -20.5643 2.00000
21 -20.3763 2.00000
22 -20.3391 2.00000
23 -16.5282 2.00000
24 -11.5850 2.00000
25 -11.5732 2.00000
26 -10.9970 2.00000
27 -10.9449 2.00000
28 -10.7895 2.00000
29 -10.6905 2.00000
30 -10.5844 2.00000
31 -10.5674 2.00000
32 -10.5455 2.00000
33 -10.4100 2.00000
34 -10.3473 2.00000
35 -10.2689 2.00000
36 -10.1314 2.00000
37 -10.0633 2.00000
38 -10.0312 2.00000
39 -9.9976 2.00000
40 -9.6018 2.00000
41 -9.5758 2.00000
42 -9.4301 2.00000
43 -9.3708 2.00000
44 -9.3057 2.00000
45 -9.2438 2.00000
46 -9.1413 2.00000
47 -9.1382 2.00000
48 -9.1182 2.00000
49 -9.0578 2.00000
50 -8.5786 2.00000
51 -8.4592 2.00000
52 -8.4060 2.00000
53 -8.2043 2.00000
54 -8.2011 2.00000
55 -8.1224 2.00000
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61 -7.3196 2.00000
62 -7.2763 2.00000
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65 -7.1473 2.00000
66 -7.1222 2.00000
67 -6.9894 2.00000
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70 -6.6222 2.00000
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72 -6.5157 2.00000
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95 -5.0936 2.00000
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100 -4.8318 2.00000
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143 -2.6744 2.00000
144 -2.6253 2.00000
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146 -2.4693 2.00000
147 -2.4034 2.00000
148 -2.3182 2.00000
149 -2.1677 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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161 -0.9926 2.00575
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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
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------------------------ 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 27723.41230-33100.72716 27090.13585 43.91498 -41.01626 -156.86331
Hartree 32134.39290-26835.51765 31130.46307 41.91704 -45.39589 -99.01015
E(xc) -1327.82386 -1329.50198 -1327.30216 0.03838 0.03744 -0.21299
Local -64099.11069 55657.60921-62454.15910 -96.75141 87.78376 230.96998
n-local 897.82321 906.67926 907.28452 -1.37869 0.29240 -0.08661
augment -27.55598 -17.16470 -24.95214 0.47408 0.10739 5.49284
Kinetic 4551.40322 4556.25895 4513.28079 10.54014 -1.77069 18.49862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9022442 -17.8074129 -20.6925026 -1.2454972 0.0381513 -1.2116095
in kB -2.2108054 -13.5649249 -15.7626628 -0.9487665 0.0290620 -0.9229523
external PRESSURE = -10.5127977 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
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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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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-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.827E+00 -.470E+01 0.749E-04 0.105E-03 0.464E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.575E-04 0.229E-03 -.519E-05
-.430E+02 -.115E+03 0.173E+02 0.491E+02 0.121E+03 -.170E+02 -.604E+01 -.545E+01 -.262E+00 -.353E-04 -.397E-03 -.674E-05
0.380E+02 -.818E+02 0.300E+02 -.431E+02 0.827E+02 -.344E+02 0.515E+01 -.935E+00 0.439E+01 0.897E-04 -.294E-03 0.705E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 0.454E-04 0.232E-03 0.367E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 0.695E-04 0.109E-03 -.829E-04
0.349E+02 -.844E+02 -.329E+02 -.400E+02 0.854E+02 0.374E+02 0.507E+01 -.922E+00 -.444E+01 -.722E-05 -.303E-03 -.117E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.665E-04 0.103E-03 0.375E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.360E-04 0.228E-03 0.822E-05
0.105E+02 -.141E+03 -.822E+01 -.111E+02 0.148E+03 0.872E+01 0.594E+00 -.682E+01 -.484E+00 -.166E-04 -.956E-03 0.263E-04
0.554E+01 -.487E+03 -.463E+01 -.465E+01 0.484E+03 0.384E+01 -.973E+00 0.301E+01 0.793E+00 0.876E-05 -.319E-02 0.311E-04
-.204E+03 -.745E+03 -.531E+02 0.245E+03 0.758E+03 0.467E+02 -.408E+02 -.128E+02 0.646E+01 0.959E-04 -.286E-02 0.193E-03
-.523E+02 -.771E+03 0.322E+03 0.634E+02 0.789E+03 -.365E+03 -.111E+02 -.179E+02 0.427E+02 -.161E-04 -.279E-02 -.372E-03
0.506E+02 -.777E+03 -.324E+03 -.605E+02 0.795E+03 0.367E+03 0.992E+01 -.181E+02 -.430E+02 0.160E-03 -.261E-02 0.336E-03
0.202E+03 -.745E+03 0.569E+02 -.243E+03 0.757E+03 -.513E+02 0.411E+02 -.127E+02 -.571E+01 -.554E-04 -.296E-02 -.809E-04
0.196E+03 -.700E+03 -.192E+03 -.208E+03 0.706E+03 0.203E+03 0.121E+02 -.563E+01 -.113E+02 -.303E-02 -.478E-03 0.340E-02
-.207E+03 -.680E+03 0.209E+03 0.219E+03 0.683E+03 -.220E+03 -.124E+02 -.280E+01 0.114E+02 0.410E-02 -.198E-03 -.387E-02
-----------------------------------------------------------------------------------------------
-.744E+02 -.196E+01 0.981E+00 -.114E-12 0.114E-12 0.000E+00 0.744E+02 0.192E+01 -.100E+01 0.310E-02 -.199E-01 -.290E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49693 7.76655 0.68711 0.001037 -0.000881 0.005884
6.49865 9.75115 4.81991 0.001105 0.001438 -0.002684
0.74859 7.76722 2.09401 -0.001396 -0.000756 -0.004771
0.75073 9.69768 3.44710 0.001873 0.003107 0.002469
6.54055 13.69320 4.71218 -0.005184 0.025908 0.013721
0.79224 13.60337 3.34679 0.006184 0.026595 -0.000625
6.50750 11.59801 0.70442 0.010056 0.017626 -0.001990
6.46949 5.79598 4.78962 -0.000280 -0.001812 0.000998
0.75962 11.60301 2.09262 0.001337 0.009451 -0.000176
0.72235 5.77957 3.40562 0.001525 -0.001222 -0.002108
2.64551 16.64694 5.64985 0.111345 0.158440 -0.168318
6.49615 7.78295 6.11464 -0.001333 0.000091 0.003875
6.50647 9.70055 10.17605 -0.001062 -0.001911 -0.004527
0.74944 7.78464 7.51169 0.001307 0.002101 -0.011555
0.75802 9.75725 8.80002 0.001454 0.008598 0.012503
6.50659 13.59322 10.28288 0.033213 0.046038 0.004667
0.75222 13.69231 8.91503 0.008338 0.228078 -0.146102
6.51153 11.74812 6.10006 -0.000047 0.005512 0.027797
6.46901 5.77698 10.21657 0.001021 -0.001010 0.001837
0.75567 11.75197 7.51385 0.006447 0.015824 -0.024829
0.72177 5.79649 8.83236 0.000680 -0.004909 0.002903
2.66379 7.76533 0.68723 0.000334 0.000058 0.007739
2.66974 9.74607 4.81615 -0.002985 0.016146 0.001520
4.58037 7.76383 2.09171 0.000343 -0.001539 -0.005487
4.58617 9.69370 3.44355 -0.004692 0.003183 0.003449
2.72520 13.66002 4.69879 -0.006367 -0.170700 -0.106035
4.63752 13.59747 3.33060 0.000334 0.013056 -0.009770
2.67263 11.59585 0.71014 -0.009679 -0.003844 0.005952
2.63911 5.79357 4.78914 0.000051 -0.000870 -0.000028
4.59438 11.59689 2.08628 0.002342 0.010472 -0.009856
4.55439 5.77650 3.40316 0.000811 0.000250 0.001039
2.66556 7.77991 6.11484 0.005269 0.006764 0.004003
2.67017 9.70040 10.17887 0.001139 -0.002068 -0.006700
4.58116 7.78495 7.51337 -0.000147 0.002404 -0.005010
4.58827 9.75587 8.80611 -0.000573 0.001411 0.007969
2.66134 13.58766 10.29406 0.001979 0.042032 0.024408
4.57183 13.65318 8.93350 0.007816 -0.035650 0.026256
2.67546 11.73550 6.10934 -0.000756 0.021216 0.017201
2.63632 5.77583 10.21750 0.001465 -0.001931 0.000553
4.59511 11.74293 7.50832 -0.006975 -0.014609 -0.025799
4.55259 5.79617 8.83388 0.002226 -0.001353 -0.000737
4.62783 16.66768 8.02873 0.265409 0.101862 0.091476
2.79395 15.03244 5.61113 -0.061417 -0.062987 0.086434
0.85422 14.93048 2.30758 -0.007304 -0.010358 0.008456
2.55467 4.49877 5.86932 0.003174 0.000666 0.000823
0.63743 4.47147 2.34118 0.004629 -0.000367 -0.001621
2.76564 14.90649 0.49938 0.000103 -0.023723 -0.021728
0.85309 15.11277 8.04160 1.118007 -1.263681 0.196321
2.55292 4.46840 0.44542 0.003051 0.000530 -0.000459
0.63900 4.50465 7.74848 0.001577 -0.000567 -0.000654
6.45714 15.08940 5.60607 -0.014406 -0.050959 -0.022690
4.70207 14.91154 2.28061 -0.004679 -0.007277 0.005878
6.38597 4.50266 5.87155 0.002658 -0.001175 0.000441
4.47043 4.46756 2.33977 0.002523 -0.000297 0.000043
6.60607 14.92049 0.48169 0.003309 -0.020867 -0.032991
4.53083 15.04768 8.04841 0.000451 -0.095048 0.003940
6.38637 4.47016 0.44523 0.003407 -0.000038 -0.000805
4.46996 4.50524 7.74905 0.003179 -0.001225 -0.001309
0.08968 15.02040 1.65340 0.003163 -0.005946 0.010957
7.14680 4.41993 6.52390 0.000626 -0.000231 -0.002709
1.39632 4.38374 1.68911 -0.001055 0.000696 0.000900
2.00194 15.02176 1.14911 -0.000179 0.002949 0.005961
0.13503 15.73312 8.01812 -1.159989 0.965882 -0.009791
7.14434 4.38530 1.09903 -0.000244 0.001232 -0.003174
1.40017 4.42026 7.09714 0.002527 -0.000826 -0.000886
7.20273 15.72321 5.61907 0.001389 0.017993 -0.008243
3.92693 15.01396 1.63941 0.003743 -0.000980 0.016649
3.31485 4.41585 6.52214 0.001769 0.001620 -0.001957
5.22854 4.38116 1.68652 0.000037 0.002281 0.002633
5.83965 15.02212 1.13407 -0.016215 0.010471 0.016277
3.31193 4.38156 1.09756 -0.000314 0.001528 -0.001624
5.23131 4.42223 7.09745 0.000904 -0.000545 0.001267
3.51163 18.35599 6.93663 -0.016120 0.215691 0.012884
3.60385 17.32719 6.86223 -0.084169 -0.170389 -0.000049
6.19716 17.02545 7.81737 -0.257541 -0.047907 0.034667
3.00336 17.22059 4.19707 -0.082122 -0.019790 0.161479
4.30517 17.25044 9.48373 0.023206 -0.031219 -0.098259
1.07424 16.98709 5.82812 0.055176 -0.018776 -0.063105
3.23670 20.09311 7.22990 0.019141 0.016099 -0.023073
4.43003 20.14540 6.12953 0.013038 0.074942 -0.001990
-----------------------------------------------------------------------------------
total drift: -0.029028 -0.055032 -0.023093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3912527804 eV
energy without entropy= -444.3705131161 energy(sigma->0) = -444.38433956
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.786
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.954 0.483 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.928 0.150 1.787
17 0.704 0.919 0.157 1.781
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.918 0.055 1.698
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.167 1.790
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.930 0.151 1.790
37 0.704 0.919 0.166 1.789
38 0.724 0.919 0.056 1.699
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.952 0.482 2.061
43 1.236 2.980 0.005 4.220
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.244 2.953 0.011 4.208
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.189
56 1.235 2.979 0.005 4.219
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
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 0.157 0.007 0.000 0.164
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.147 0.004 0.000 0.151
74 0.959 2.267 0.008 3.235
75 1.472 3.751 0.005 5.228
76 1.474 3.748 0.006 5.228
77 1.474 3.749 0.006 5.229
78 1.472 3.753 0.005 5.230
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.83 110.39 4.99 177.22
total amount of memory used by VASP MPI-rank0 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. 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): 782.995
User time (sec): 780.715
System time (sec): 2.280
Elapsed time (sec): 783.109
Maximum memory used (kb): 1593392.
Average memory used (kb): N/A
Minor page faults: 172890
Major page faults: 0
Voluntary context switches: 8129