iterations/neb0_image01_iter47_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 18:44:40
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 4 2.36 25 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 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 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 0.850 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 1.63 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 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 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- 18 2.37 15 2.38 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 0.445- 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 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
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 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 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 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
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- 38 2.37 35 2.37 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 75 1.62 56 1.62 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 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 0.112 0.596 0.742- 63 0.98 17 1.66
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 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 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 0.592 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 0.015 0.621 0.741- 48 0.98
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 0.152- 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 0.468 0.684 0.634- 73 1.04 42 1.69 11 1.69
75 0.807 0.672 0.722- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.424 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
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)
0.847875320 0.306669390 0.063448800
0.848067630 0.385056880 0.444797680
0.097724960 0.306700970 0.193193820
0.097980870 0.382971170 0.318078190
0.853432700 0.540691740 0.434967440
0.103167080 0.537191160 0.308836010
0.849568580 0.458149470 0.064732340
0.844302580 0.228861390 0.441981150
0.099128670 0.458252670 0.193157380
0.094338120 0.228208590 0.314210920
0.345407220 0.657049590 0.521336400
0.847785790 0.307323010 0.564264090
0.849072630 0.383068760 0.939009460
0.097928270 0.307420550 0.693078900
0.098965180 0.385345600 0.812087690
0.849861130 0.536927660 0.948660120
0.098749950 0.540766050 0.822331100
0.849755320 0.463903520 0.563224270
0.844253750 0.228115490 0.942726650
0.098671530 0.464143680 0.693229860
0.094279340 0.228870330 0.814966860
0.347692100 0.306622290 0.063499800
0.348278980 0.384981420 0.444552190
0.597756860 0.306572080 0.193000920
0.598393790 0.382824940 0.317761450
0.355524390 0.538919830 0.432889680
0.605447720 0.536892880 0.307179580
0.348661740 0.457888890 0.065627020
0.344458760 0.228792100 0.441944950
0.599812690 0.457987470 0.192293190
0.594389180 0.228111370 0.314042090
0.348016010 0.307272550 0.564209470
0.348487330 0.383031830 0.939262070
0.597891240 0.307422680 0.693304080
0.598732410 0.385220280 0.812620090
0.347246510 0.536525230 0.950192470
0.596781740 0.538799680 0.824784020
0.349019920 0.463459840 0.563958570
0.344122040 0.228063920 0.942816030
0.599512480 0.463579020 0.692599530
0.594191040 0.228866640 0.815087410
0.603742820 0.657805450 0.741031340
0.363085010 0.593050310 0.517982730
0.111419400 0.589567590 0.213030080
0.333507090 0.177649690 0.541561740
0.083299000 0.176554150 0.216019180
0.360968410 0.588595590 0.046116930
0.112407950 0.596299080 0.742364820
0.333250200 0.176438170 0.041074310
0.083491590 0.177861070 0.714959050
0.842877420 0.595682960 0.517541000
0.613564730 0.588889790 0.210708000
0.833429030 0.177776830 0.541748890
0.583446360 0.176425490 0.215940310
0.861784630 0.589245670 0.044363180
0.591928830 0.593748320 0.742932230
0.833479670 0.176512000 0.041040640
0.583427130 0.177880420 0.715034450
0.011645980 0.593026480 0.152709810
0.932730400 0.174518360 0.601922800
0.182301460 0.173104850 0.155829680
0.261391250 0.593162500 0.106080730
0.015168040 0.621339380 0.740680990
0.932404180 0.173169750 0.101343550
0.182838020 0.174537700 0.654861580
0.939835580 0.620888410 0.517999240
0.512400140 0.592848410 0.151598740
0.432734600 0.174380080 0.601774480
0.682390820 0.173030540 0.155687960
0.761910020 0.593254370 0.104720340
0.432271790 0.173032200 0.101266660
0.682786900 0.174606420 0.654919910
0.457940200 0.724821620 0.640148100
0.468317460 0.683870760 0.634412040
0.807405480 0.672233790 0.721562270
0.390740740 0.680295700 0.387840290
0.562270350 0.681142310 0.874788760
0.140287310 0.670598910 0.536541060
0.423526160 0.793517250 0.666181020
0.578902970 0.795549340 0.563988710
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)
0.84787532 0.30666939 0.06344880
0.84806763 0.38505688 0.44479768
0.09772496 0.30670097 0.19319382
0.09798087 0.38297117 0.31807819
0.85343270 0.54069174 0.43496744
0.10316708 0.53719116 0.30883601
0.84956858 0.45814947 0.06473234
0.84430258 0.22886139 0.44198115
0.09912867 0.45825267 0.19315738
0.09433812 0.22820859 0.31421092
0.34540722 0.65704959 0.52133640
0.84778579 0.30732301 0.56426409
0.84907263 0.38306876 0.93900946
0.09792827 0.30742055 0.69307890
0.09896518 0.38534560 0.81208769
0.84986113 0.53692766 0.94866012
0.09874995 0.54076605 0.82233110
0.84975532 0.46390352 0.56322427
0.84425375 0.22811549 0.94272665
0.09867153 0.46414368 0.69322986
0.09427934 0.22887033 0.81496686
0.34769210 0.30662229 0.06349980
0.34827898 0.38498142 0.44455219
0.59775686 0.30657208 0.19300092
0.59839379 0.38282494 0.31776145
0.35552439 0.53891983 0.43288968
0.60544772 0.53689288 0.30717958
0.34866174 0.45788889 0.06562702
0.34445876 0.22879210 0.44194495
0.59981269 0.45798747 0.19229319
0.59438918 0.22811137 0.31404209
0.34801601 0.30727255 0.56420947
0.34848733 0.38303183 0.93926207
0.59789124 0.30742268 0.69330408
0.59873241 0.38522028 0.81262009
0.34724651 0.53652523 0.95019247
0.59678174 0.53879968 0.82478402
0.34901992 0.46345984 0.56395857
0.34412204 0.22806392 0.94281603
0.59951248 0.46357902 0.69259953
0.59419104 0.22886664 0.81508741
0.60374282 0.65780545 0.74103134
0.36308501 0.59305031 0.51798273
0.11141940 0.58956759 0.21303008
0.33350709 0.17764969 0.54156174
0.08329900 0.17655415 0.21601918
0.36096841 0.58859559 0.04611693
0.11240795 0.59629908 0.74236482
0.33325020 0.17643817 0.04107431
0.08349159 0.17786107 0.71495905
0.84287742 0.59568296 0.51754100
0.61356473 0.58888979 0.21070800
0.83342903 0.17777683 0.54174889
0.58344636 0.17642549 0.21594031
0.86178463 0.58924567 0.04436318
0.59192883 0.59374832 0.74293223
0.83347967 0.17651200 0.04104064
0.58342713 0.17788042 0.71503445
0.01164598 0.59302648 0.15270981
0.93273040 0.17451836 0.60192280
0.18230146 0.17310485 0.15582968
0.26139125 0.59316250 0.10608073
0.01516804 0.62133938 0.74068099
0.93240418 0.17316975 0.10134355
0.18283802 0.17453770 0.65486158
0.93983558 0.62088841 0.51799924
0.51240014 0.59284841 0.15159874
0.43273460 0.17438008 0.60177448
0.68239082 0.17303054 0.15568796
0.76191002 0.59325437 0.10472034
0.43227179 0.17303220 0.10126666
0.68278690 0.17460642 0.65491991
0.45794020 0.72482162 0.64014810
0.46831746 0.68387076 0.63441204
0.80740548 0.67223379 0.72156227
0.39074074 0.68029570 0.38784029
0.56227035 0.68114231 0.87478876
0.14028731 0.67059891 0.53654106
0.42352616 0.79351725 0.66618102
0.57890297 0.79554934 0.56398871
position of ions in cartesian coordinates (Angst):
6.49735336 7.76677031 0.68761114
6.49882706 9.75202755 4.82038811
0.74887614 7.76757011 2.09369166
0.75083720 9.69920445 3.44709605
6.53994012 13.69366715 4.71385524
0.79057965 13.60501076 3.34693614
6.51032899 11.60318511 0.70152120
6.46997510 5.79618934 4.78986464
0.75963291 11.60579877 2.09329675
0.72292245 5.77965639 3.40518543
2.64689007 16.64056933 5.64985811
6.49666729 7.78332402 6.11507665
6.50652847 9.70167603 10.17628966
0.75043413 7.78579433 7.51107624
0.75838007 9.75933973 8.80080544
6.51257083 13.59833730 10.28087637
0.75673074 13.69554914 8.91181594
6.51175999 11.74891333 6.10380785
6.46960091 5.77729852 10.21657381
0.75612980 11.75499567 7.51271223
0.72247201 5.79641575 8.83200775
2.66439933 7.76557744 0.68816384
2.66889665 9.75011644 4.81772767
4.58067059 7.76430581 2.09160115
4.58555145 9.69550100 3.44366345
2.72441895 13.64879140 4.69133801
4.63960642 13.59745646 3.32898498
2.67182978 11.59658561 0.71121708
2.63962192 5.79443448 4.78947233
4.59642462 11.59908226 2.08393130
4.55486373 5.77719418 3.40335578
2.66688149 7.78204606 6.11448472
2.67049326 9.70074073 10.17902726
4.58170036 7.78584828 7.51351657
4.58814633 9.75616586 8.80657520
2.66098473 13.58814528 10.29748285
4.57319815 13.64574846 8.93839887
2.67457455 11.73767660 6.11176565
2.63704160 5.77599245 10.21754245
4.59412409 11.74069498 7.50588118
4.55334536 5.79632230 8.83331418
4.62654160 16.65971239 8.03074930
2.78235674 15.01971076 5.61351352
0.85381800 14.93150670 2.30866236
2.55569818 4.49919158 5.86904538
0.63832857 4.47144571 2.34105602
2.76613702 14.90688963 0.49978116
0.86139336 15.10198976 8.04520057
2.55372961 4.46850838 0.44513298
0.63980440 4.50454503 7.74819711
6.45905396 15.08638578 5.60872638
4.70180788 14.91434060 2.28349738
6.38665000 4.50241155 5.87107358
4.47100780 4.46818724 2.34020128
6.60394180 14.92335369 0.48077532
4.53600982 15.03738870 8.05134974
6.38703806 4.47037821 0.44476809
4.47086044 4.50503509 7.74901424
0.08924431 15.01910724 1.65495592
7.14760633 4.41988689 6.52319388
1.39699432 4.38408805 1.68876676
2.00306729 15.02255211 1.14962445
0.11623421 15.73616541 8.02695247
7.14510647 4.38573172 1.09828640
1.40110603 4.42037670 7.09690521
7.20205403 15.72474405 5.61369244
3.92657351 15.01459740 1.64291496
3.31608851 4.41638478 6.52158650
5.22922909 4.38220606 1.68723090
5.83859267 15.02487883 1.13488155
3.31254195 4.38224810 1.09745312
5.23226429 4.42211711 7.09753734
3.50924155 18.35697731 6.93745140
3.58876353 17.31984764 6.87528822
6.18722893 17.02512741 7.81975793
2.99428536 17.22930496 4.20312606
4.30873392 17.25074637 9.48031324
1.07503569 16.98372211 5.81463497
3.24552332 20.09677658 7.21957692
4.43619135 20.14824169 6.11209229
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2357
Maximum index for augmentation-charges 4214 (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) : 0.2088306E+04 (-0.1160638E+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 = 21723.75512615
-Hartree energ DENC = -35907.51524113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68868960
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341716
eigenvalues EBANDS = -537.71361126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.30573341 eV
energy without entropy = 2088.30231625 energy(sigma->0) = 2088.30459435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228878E+04 (-0.2139771E+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 = 21723.75512615
-Hartree energ DENC = -35907.51524113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68868960
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00658313
eigenvalues EBANDS = -2766.59520310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.57269246 eV
energy without entropy = -140.57927559 energy(sigma->0) = -140.57488684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3212691E+03 (-0.3176362E+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 = 21723.75512615
-Hartree energ DENC = -35907.51524113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68868960
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00158899
eigenvalues EBANDS = -3087.85609062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84175210 eV
energy without entropy = -461.84016311 energy(sigma->0) = -461.84122244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1353028E+02 (-0.1329710E+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 = 21723.75512615
-Hartree energ DENC = -35907.51524113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68868960
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00746093
eigenvalues EBANDS = -3101.38049750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.37203091 eV
energy without entropy = -475.36456998 energy(sigma->0) = -475.36954393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5044576E+00 (-0.5041503E+00)
number of electron 325.9999938 magnetization
augmentation part 12.3705423 magnetization
Broyden mixing:
rms(total) = 0.43487E+01 rms(broyden)= 0.43456E+01
rms(prec ) = 0.45571E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -35907.51524113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68868960
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01091815
eigenvalues EBANDS = -3101.88149792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.87648856 eV
energy without entropy = -475.86557040 energy(sigma->0) = -475.87284917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1740434E+02 (-0.2385848E+02)
number of electron 325.9999901 magnetization
augmentation part 7.8903475 magnetization
Broyden mixing:
rms(total) = 0.41082E+01 rms(broyden)= 0.41062E+01
rms(prec ) = 0.45009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36291.25218985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13783141
PAW double counting = 19959.87165154 -19291.54927784
entropy T*S EENTRO = 0.04672957
eigenvalues EBANDS = -2721.36389024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.47214504 eV
energy without entropy = -458.51887461 energy(sigma->0) = -458.48772156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6988342E+01 (-0.4155942E+01)
number of electron 325.9999972 magnetization
augmentation part 9.5906858 magnetization
Broyden mixing:
rms(total) = 0.21803E+01 rms(broyden)= 0.21778E+01
rms(prec ) = 0.23198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
1.1611 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36332.82226647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51679281
PAW double counting = 23606.41005829 -22936.02198329
entropy T*S EENTRO = -0.02304521
eigenvalues EBANDS = -2673.18035933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.48380283 eV
energy without entropy = -451.46075763 energy(sigma->0) = -451.47612110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6139323E+01 (-0.9841119E+00)
number of electron 325.9999931 magnetization
augmentation part 9.0676644 magnetization
Broyden mixing:
rms(total) = 0.11438E+01 rms(broyden)= 0.11347E+01
rms(prec ) = 0.11627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
1.3447 0.8917 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36374.55621308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32938865
PAW double counting = 29090.51732302 -28421.05201337
entropy T*S EENTRO = -0.03325699
eigenvalues EBANDS = -2629.18670818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34447958 eV
energy without entropy = -445.31122260 energy(sigma->0) = -445.33339392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6310690E+00 (-0.4783882E+00)
number of electron 325.9999942 magnetization
augmentation part 9.2044556 magnetization
Broyden mixing:
rms(total) = 0.62216E+00 rms(broyden)= 0.62064E+00
rms(prec ) = 0.64286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
1.7736 0.3601 0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36400.14131638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02430533
PAW double counting = 32032.99688734 -31363.66490763
entropy T*S EENTRO = -0.02798577
eigenvalues EBANDS = -2605.53739380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71341054 eV
energy without entropy = -444.68542477 energy(sigma->0) = -444.70408195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2535342E+00 (-0.8357117E-01)
number of electron 325.9999932 magnetization
augmentation part 9.0909142 magnetization
Broyden mixing:
rms(total) = 0.37743E+00 rms(broyden)= 0.37582E+00
rms(prec ) = 0.38971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.3082 1.1082 1.1082 0.3564 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36421.69106894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.46617205
PAW double counting = 34024.04847099 -33354.81169107
entropy T*S EENTRO = -0.02515042
eigenvalues EBANDS = -2586.08360927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45987629 eV
energy without entropy = -444.43472588 energy(sigma->0) = -444.45149282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2749743E-01 (-0.7355440E-01)
number of electron 325.9999942 magnetization
augmentation part 9.2462178 magnetization
Broyden mixing:
rms(total) = 0.25174E+00 rms(broyden)= 0.24861E+00
rms(prec ) = 0.28254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
2.2779 0.9821 0.9821 0.3552 0.7832 0.6323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36438.59809744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01486527
PAW double counting = 35115.28506171 -34445.85954660
entropy T*S EENTRO = -0.05189727
eigenvalues EBANDS = -2570.85976489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43237886 eV
energy without entropy = -444.38048159 energy(sigma->0) = -444.41507977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1137461E-02 (-0.3946294E-01)
number of electron 325.9999931 magnetization
augmentation part 9.0290356 magnetization
Broyden mixing:
rms(total) = 0.27022E+00 rms(broyden)= 0.26683E+00
rms(prec ) = 0.28788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
2.3074 1.7651 0.8344 0.8344 0.6389 0.3508 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36435.74574283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10466512
PAW double counting = 35118.89559451 -34449.48253920
entropy T*S EENTRO = -0.01856629
eigenvalues EBANDS = -2573.82165306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43124140 eV
energy without entropy = -444.41267510 energy(sigma->0) = -444.42505263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3259513E-01 (-0.3119529E-01)
number of electron 325.9999937 magnetization
augmentation part 9.1474424 magnetization
Broyden mixing:
rms(total) = 0.38166E-01 rms(broyden)= 0.34384E-01
rms(prec ) = 0.41353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.2491 2.2491 0.9212 0.9212 0.9174 0.6272 0.3486 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36436.63887551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11159391
PAW double counting = 34999.24856317 -34329.68390652
entropy T*S EENTRO = -0.01805142
eigenvalues EBANDS = -2573.05497026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39864627 eV
energy without entropy = -444.38059485 energy(sigma->0) = -444.39262913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1136509E-01 (-0.1564449E-02)
number of electron 325.9999937 magnetization
augmentation part 9.1673930 magnetization
Broyden mixing:
rms(total) = 0.44304E-01 rms(broyden)= 0.44130E-01
rms(prec ) = 0.50262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.4485 2.0847 1.1992 0.9440 0.9440 0.7521 0.6549 0.3496 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36436.70106739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14572697
PAW double counting = 34921.54279170 -34251.93662428
entropy T*S EENTRO = -0.01882183
eigenvalues EBANDS = -2573.07901688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41001136 eV
energy without entropy = -444.39118952 energy(sigma->0) = -444.40373741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9986245E-03 (-0.3235553E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1580303 magnetization
Broyden mixing:
rms(total) = 0.32346E-01 rms(broyden)= 0.32340E-01
rms(prec ) = 0.37003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.8001 2.3672 1.7391 0.9394 0.9394 1.0098 0.6595 0.6595 0.3496 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36437.94283533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24338005
PAW double counting = 34928.60426642 -34259.01712033
entropy T*S EENTRO = -0.01863255
eigenvalues EBANDS = -2571.91706861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41100998 eV
energy without entropy = -444.39237744 energy(sigma->0) = -444.40479913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3402124E-02 (-0.2483791E-03)
number of electron 325.9999936 magnetization
augmentation part 9.1292205 magnetization
Broyden mixing:
rms(total) = 0.32831E-01 rms(broyden)= 0.32222E-01
rms(prec ) = 0.35342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
2.9078 2.4231 1.7100 0.9286 0.9286 0.9981 0.7589 0.7589 0.6319 0.3494
0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36438.51580710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30724433
PAW double counting = 34917.93411448 -34248.35444094
entropy T*S EENTRO = -0.02268671
eigenvalues EBANDS = -2571.39983652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41441211 eV
energy without entropy = -444.39172539 energy(sigma->0) = -444.40684987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1004305E-02 (-0.8331693E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1359366 magnetization
Broyden mixing:
rms(total) = 0.16369E-01 rms(broyden)= 0.16363E-01
rms(prec ) = 0.18075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
3.0673 2.4346 1.8109 0.9330 0.9330 0.9362 0.9362 0.9158 0.6509 0.6509
0.3495 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36438.68850766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30174576
PAW double counting = 34904.41998690 -34234.83443895
entropy T*S EENTRO = -0.02143872
eigenvalues EBANDS = -2571.22976409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41541641 eV
energy without entropy = -444.39397769 energy(sigma->0) = -444.40827017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1960746E-02 (-0.6376409E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1428395 magnetization
Broyden mixing:
rms(total) = 0.33551E-02 rms(broyden)= 0.30976E-02
rms(prec ) = 0.42651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
3.5422 2.5013 2.1285 1.0375 1.0375 0.9282 0.9282 1.0451 1.0451 0.6601
0.6601 0.3495 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36438.99893035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30197610
PAW double counting = 34892.18121804 -34222.59311536
entropy T*S EENTRO = -0.02030357
eigenvalues EBANDS = -2570.92522238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41737716 eV
energy without entropy = -444.39707358 energy(sigma->0) = -444.41060930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2201225E-02 (-0.3307204E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1456951 magnetization
Broyden mixing:
rms(total) = 0.47304E-02 rms(broyden)= 0.46965E-02
rms(prec ) = 0.53670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
3.9245 2.6391 2.3531 1.4174 1.0060 1.0060 1.1070 0.9306 0.9306 0.7850
0.6841 0.6607 0.3495 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.20704381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29927921
PAW double counting = 34889.93125755 -34220.34176951
entropy T*S EENTRO = -0.02003030
eigenvalues EBANDS = -2570.71827188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41957838 eV
energy without entropy = -444.39954808 energy(sigma->0) = -444.41290161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1082528E-02 (-0.1485978E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1463629 magnetization
Broyden mixing:
rms(total) = 0.47361E-02 rms(broyden)= 0.47344E-02
rms(prec ) = 0.52635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
4.1546 2.5868 2.5868 1.1424 1.1424 1.3500 1.2467 0.9382 0.9382 0.3495
0.4224 0.7628 0.7628 0.6533 0.6533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.35492918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29848411
PAW double counting = 34894.13587809 -34224.54660694
entropy T*S EENTRO = -0.02004915
eigenvalues EBANDS = -2570.57043820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42066091 eV
energy without entropy = -444.40061176 energy(sigma->0) = -444.41397786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3536162E-03 (-0.8635035E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1449754 magnetization
Broyden mixing:
rms(total) = 0.23096E-02 rms(broyden)= 0.22957E-02
rms(prec ) = 0.25312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
4.1184 2.7972 2.5949 1.4125 1.1229 1.1229 0.9485 0.9485 0.9480 0.9480
1.0361 0.8845 0.3495 0.6679 0.6679 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.46785375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30239753
PAW double counting = 34900.45791679 -34230.87040110
entropy T*S EENTRO = -0.02028724
eigenvalues EBANDS = -2570.45978711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42101453 eV
energy without entropy = -444.40072729 energy(sigma->0) = -444.41425211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1765107E-03 (-0.2036399E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1445328 magnetization
Broyden mixing:
rms(total) = 0.11023E-02 rms(broyden)= 0.10975E-02
rms(prec ) = 0.12953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
5.8356 2.8644 2.4357 1.9561 1.1842 1.1842 1.0699 1.0699 1.1272 0.9440
0.9440 0.3495 0.4224 0.9504 0.8895 0.6665 0.6665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.51456625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30308050
PAW double counting = 34903.76392940 -34234.17643304
entropy T*S EENTRO = -0.02031165
eigenvalues EBANDS = -2570.41389035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42119104 eV
energy without entropy = -444.40087938 energy(sigma->0) = -444.41442049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2819323E-03 (-0.7112485E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1444374 magnetization
Broyden mixing:
rms(total) = 0.18209E-02 rms(broyden)= 0.18201E-02
rms(prec ) = 0.19738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
6.2223 2.9179 2.2911 2.2911 1.0576 1.0576 1.1626 1.1626 1.0803 1.0803
0.9601 0.9601 0.3495 0.4224 0.6666 0.6666 0.8103 0.8103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.58785145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30280452
PAW double counting = 34902.98072723 -34233.39261911
entropy T*S EENTRO = -0.02026767
eigenvalues EBANDS = -2570.34126684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42147297 eV
energy without entropy = -444.40120530 energy(sigma->0) = -444.41471708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4689473E-04 (-0.8649911E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1441175 magnetization
Broyden mixing:
rms(total) = 0.69712E-03 rms(broyden)= 0.69145E-03
rms(prec ) = 0.75864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
6.5017 2.9996 2.4602 2.3112 1.1270 1.1270 1.1096 1.1096 1.2942 1.1997
0.3495 0.9397 0.9397 0.4224 0.8390 0.8390 0.8354 0.6670 0.6670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.59108787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30245379
PAW double counting = 34902.68076501 -34233.09288315
entropy T*S EENTRO = -0.02035292
eigenvalues EBANDS = -2570.33741508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42151986 eV
energy without entropy = -444.40116694 energy(sigma->0) = -444.41473556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.5712983E-04 (-0.1710009E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1438566 magnetization
Broyden mixing:
rms(total) = 0.54386E-03 rms(broyden)= 0.53824E-03
rms(prec ) = 0.57801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
6.8762 3.1354 2.4770 2.4770 1.0919 1.0919 1.2254 1.2254 1.3451 1.3451
0.3495 0.9813 0.9813 0.4224 0.8739 0.8739 0.8447 0.8447 0.6659 0.6659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.61776871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30323298
PAW double counting = 34903.26326809 -34233.67593215
entropy T*S EENTRO = -0.02040611
eigenvalues EBANDS = -2570.31097145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42157699 eV
energy without entropy = -444.40117089 energy(sigma->0) = -444.41477496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3408174E-04 (-0.2187509E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1437829 magnetization
Broyden mixing:
rms(total) = 0.50966E-03 rms(broyden)= 0.50855E-03
rms(prec ) = 0.55430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
7.1880 3.4487 2.5900 2.5900 1.7404 1.0681 1.0681 1.1018 1.1018 1.2161
1.2161 0.3495 0.4224 0.9245 0.9245 0.9921 0.9921 0.6664 0.6664 0.8278
0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.62001118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30275168
PAW double counting = 34902.60751623 -34233.02009362
entropy T*S EENTRO = -0.02042172
eigenvalues EBANDS = -2570.30835282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42161108 eV
energy without entropy = -444.40118936 energy(sigma->0) = -444.41480384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2158641E-04 (-0.2101214E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1439983 magnetization
Broyden mixing:
rms(total) = 0.13614E-03 rms(broyden)= 0.13239E-03
rms(prec ) = 0.14753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
7.2100 3.6536 2.5228 2.5228 1.8441 1.0762 1.0762 1.2706 1.2706 1.1660
1.1660 0.3495 0.4224 0.9610 0.9610 1.0187 1.0187 0.6664 0.6664 0.8561
0.8428 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.62312309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30226262
PAW double counting = 34901.80706414 -34232.21941430
entropy T*S EENTRO = -0.02038959
eigenvalues EBANDS = -2570.30503280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42163266 eV
energy without entropy = -444.40124308 energy(sigma->0) = -444.41483613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6234251E-05 (-0.6951484E-07)
number of electron 325.9999936 magnetization
augmentation part 9.1439983 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.75512615
-Hartree energ DENC = -36439.62982753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30252480
PAW double counting = 34902.02048963 -34232.43284127
entropy T*S EENTRO = -0.02038795
eigenvalues EBANDS = -2570.29859693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42163890 eV
energy without entropy = -444.40125095 energy(sigma->0) = -444.41484291
--------------------------------------------------------------------------------------------------------
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 -89.5832 2 -89.6320 3 -89.5839 4 -89.5965 5 -89.7237
6 -89.7437 7 -89.4580 8 -89.9272 9 -89.4632 10 -89.9198
11 -90.5637 12 -89.5568 13 -89.5977 14 -89.5586 15 -89.6371
16 -89.7222 17 -89.7248 18 -89.5718 19 -89.9184 20 -89.5756
21 -89.9276 22 -89.5811 23 -89.6390 24 -89.5822 25 -89.5967
26 -89.8703 27 -89.6974 28 -89.4392 29 -89.9288 30 -89.4441
31 -89.9187 32 -89.5597 33 -89.5971 34 -89.5606 35 -89.6421
36 -89.6806 37 -89.8563 38 -89.5992 39 -89.9184 40 -89.5999
41 -89.9271 42 -90.5393 43 -76.5904 44 -76.5942 45 -76.7212
46 -76.7263 47 -76.5268 48 -76.3538 49 -76.7265 50 -76.7227
51 -76.3215 52 -76.5394 53 -76.7195 54 -76.7239 55 -76.5552
56 -76.5788 57 -76.7254 58 -76.7201 59 -39.8118 60 -40.0272
61 -40.0598 62 -39.7575 63 -40.2458 64 -40.0578 65 -40.0310
66 -40.2001 67 -39.7241 68 -40.0310 69 -40.0582 70 -39.7226
71 -40.0599 72 -40.0275 73 -38.6471 74 -68.4704 75 -80.9048
76 -80.5673 77 -80.5889 78 -80.9747 79 -79.9851 80 -79.7481
E-fermi : -0.5411 XC(G=0): -5.5626 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6115 2.00000
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160 -1.1963 2.00004
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185 2.3966 -0.00000
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196 3.0589 -0.00000
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200 3.4110 -0.00000
201 3.4176 -0.00000
202 3.4235 -0.00000
203 3.4512 -0.00000
204 3.4577 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2518 2.00000
2 -25.2071 2.00000
3 -24.6108 2.00000
4 -24.6035 2.00000
5 -24.1669 2.00000
6 -21.3048 2.00000
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8 -21.2720 2.00000
9 -21.2704 2.00000
10 -21.1965 2.00000
11 -21.1780 2.00000
12 -20.9285 2.00000
13 -20.7268 2.00000
14 -20.6743 2.00000
15 -20.6107 2.00000
16 -20.6092 2.00000
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18 -20.5728 2.00000
19 -20.5702 2.00000
20 -20.5685 2.00000
21 -20.3950 2.00000
22 -20.3592 2.00000
23 -16.5074 2.00000
24 -11.5852 2.00000
25 -11.5707 2.00000
26 -10.9969 2.00000
27 -10.9439 2.00000
28 -10.7862 2.00000
29 -10.6866 2.00000
30 -10.5843 2.00000
31 -10.5658 2.00000
32 -10.5423 2.00000
33 -10.4066 2.00000
34 -10.3420 2.00000
35 -10.2648 2.00000
36 -10.1280 2.00000
37 -10.0656 2.00000
38 -10.0318 2.00000
39 -9.9937 2.00000
40 -9.6023 2.00000
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43 -9.3759 2.00000
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66 -7.1268 2.00000
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70 -6.6227 2.00000
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75 -6.2991 2.00000
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78 -5.8412 2.00000
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80 -5.7869 2.00000
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84 -5.6390 2.00000
85 -5.6036 2.00000
86 -5.5067 2.00000
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88 -5.4135 2.00000
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90 -5.2138 2.00000
91 -5.2030 2.00000
92 -5.1841 2.00000
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95 -5.1055 2.00000
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97 -4.9445 2.00000
98 -4.9227 2.00000
99 -4.8972 2.00000
100 -4.8416 2.00000
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103 -4.7347 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6111 2.00000
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5 -24.1675 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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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 27731.32863-33120.13786 27112.49885 50.76726 -49.35533 -154.62174
Hartree 32142.74013-26852.79485 31149.69792 45.86735 -50.77823 -97.76620
E(xc) -1327.80320 -1329.46844 -1327.28328 0.03873 0.04432 -0.21544
Local -64116.38871 55693.74246-62495.34763 -106.44415 101.13271 227.41431
n-local 898.46696 907.26453 907.86003 -1.50102 0.08391 -0.03600
augment -27.49770 -17.23866 -25.02488 0.44798 0.13343 5.44403
Kinetic 4551.40912 4555.70331 4513.03583 10.41541 -1.57935 18.41138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1881238 -18.3728611 -20.0065183 -0.4084345 -0.3185320 -1.3696603
in kB -2.4285763 -13.9956591 -15.2401092 -0.3111279 -0.2426440 -1.0433486
external PRESSURE = -10.5547815 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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 -.123E-04 0.682E-04 0.488E-04
0.988E+01 -.141E+03 -.773E+01 -.104E+02 0.147E+03 0.814E+01 0.500E+00 -.669E+01 -.396E+00 0.573E-05 -.116E-03 0.238E-04
0.843E+01 -.488E+03 -.735E+01 -.828E+01 0.485E+03 0.727E+01 -.182E+00 0.297E+01 0.256E-01 0.241E-04 -.307E-03 0.502E-04
-.207E+03 -.746E+03 -.513E+02 0.248E+03 0.759E+03 0.448E+02 -.410E+02 -.133E+02 0.647E+01 -.678E-04 -.410E-03 -.167E-03
-.533E+02 -.772E+03 0.322E+03 0.640E+02 0.790E+03 -.365E+03 -.106E+02 -.186E+02 0.427E+02 0.212E-03 -.318E-03 0.241E-03
0.508E+02 -.779E+03 -.324E+03 -.607E+02 0.797E+03 0.367E+03 0.981E+01 -.185E+02 -.430E+02 0.249E-04 -.155E-03 -.447E-03
0.204E+03 -.745E+03 0.566E+02 -.244E+03 0.757E+03 -.514E+02 0.409E+02 -.129E+02 -.518E+01 -.254E-04 -.527E-03 0.328E-03
0.194E+03 -.699E+03 -.191E+03 -.205E+03 0.705E+03 0.202E+03 0.120E+02 -.571E+01 -.113E+02 -.821E-04 0.239E-03 0.742E-03
-.206E+03 -.678E+03 0.209E+03 0.218E+03 0.681E+03 -.221E+03 -.122E+02 -.279E+01 0.114E+02 -.520E-05 0.204E-03 0.972E-04
-----------------------------------------------------------------------------------------------
-.753E+02 0.169E+01 0.974E+00 -.142E-12 0.114E-12 -.114E-12 0.753E+02 -.172E+01 -.992E+00 -.107E-02 -.813E-02 0.893E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49735 7.76677 0.68761 0.001250 0.006257 -0.003351
6.49883 9.75203 4.82039 -0.002046 0.005234 0.000647
0.74888 7.76757 2.09369 0.001612 0.005132 0.007485
0.75084 9.69920 3.44710 -0.003158 0.003943 0.000678
6.53994 13.69367 4.71386 0.002001 -0.036083 -0.013426
0.79058 13.60501 3.34694 -0.004092 -0.016538 -0.000184
6.51033 11.60319 0.70152 0.008923 -0.002036 0.000556
6.46998 5.79619 4.78986 0.001194 0.003347 -0.002916
0.75963 11.60580 2.09330 -0.008576 -0.011046 -0.002177
0.72292 5.77966 3.40519 0.000479 0.002277 0.006023
2.64689 16.64057 5.64986 0.001933 0.043502 -0.112222
6.49667 7.78332 6.11508 0.001224 0.002191 -0.002658
6.50653 9.70168 10.17629 0.002551 0.010092 0.004730
0.75043 7.78579 7.51108 0.003486 0.005170 0.004885
0.75838 9.75934 8.80081 -0.001785 -0.000356 -0.004038
6.51257 13.59834 10.28088 0.001149 -0.013664 0.005923
0.75673 13.69555 8.91182 -0.001553 -0.100972 0.066776
6.51176 11.74891 6.10381 -0.002751 -0.004850 -0.019561
6.46960 5.77730 10.21657 0.000658 0.001657 -0.005818
0.75613 11.75500 7.51271 -0.001043 -0.006738 0.014391
0.72247 5.79642 8.83201 0.000869 0.004835 0.001510
2.66440 7.76558 0.68816 -0.000577 0.001446 -0.003570
2.66890 9.75012 4.81773 0.002968 -0.011557 -0.007395
4.58067 7.76431 2.09160 0.001986 0.005861 0.008044
4.58555 9.69550 3.44366 -0.000058 0.009872 -0.001779
2.72442 13.64879 4.69134 -0.007155 -0.038391 -0.023822
4.63961 13.59746 3.32898 -0.001041 -0.005405 0.010034
2.67183 11.59659 0.71122 -0.000096 -0.009413 0.005992
2.63962 5.79443 4.78947 0.001683 0.004510 -0.003035
4.59642 11.59908 2.08393 0.010432 -0.005288 -0.009894
4.55486 5.77719 3.40336 0.001508 0.003779 0.003484
2.66688 7.78205 6.11448 -0.001937 -0.000583 -0.003368
2.67049 9.70074 10.17903 -0.000888 0.001653 0.004320
4.58170 7.78585 7.51352 0.001056 -0.003567 0.000760
4.58815 9.75617 8.80658 0.002712 -0.006552 0.000509
2.66098 13.58815 10.29748 0.011848 -0.011102 -0.014664
4.57320 13.64575 8.93840 0.015774 -0.069678 0.032577
2.67457 11.73768 6.11177 -0.000933 -0.022935 -0.014671
2.63704 5.77599 10.21754 0.000799 0.002869 -0.004361
4.59412 11.74069 7.50588 0.001628 -0.005463 0.023517
4.55335 5.79632 8.83331 0.001782 0.003214 0.000782
4.62654 16.65971 8.03075 0.052725 0.043502 0.053266
2.78236 15.01971 5.61351 -0.013095 0.078912 0.030246
0.85382 14.93151 2.30866 -0.004773 0.003198 -0.002995
2.55570 4.49919 5.86905 0.002883 0.002167 0.001888
0.63833 4.47145 2.34106 0.002589 0.000269 -0.002222
2.76614 14.90689 0.49978 0.004650 0.009372 0.007511
0.86139 15.10199 8.04520 -0.049024 0.091489 -0.040018
2.55373 4.46851 0.44513 0.002577 -0.001144 0.001818
0.63980 4.50455 7.74820 0.002637 0.000027 -0.001244
6.45905 15.08639 5.60873 0.012277 0.041913 0.016962
4.70181 14.91434 2.28350 0.002238 0.004746 -0.001890
6.38665 4.50241 5.87107 0.002406 -0.001265 0.001261
4.47101 4.46819 2.34020 0.001958 -0.000563 -0.002430
6.60394 14.92335 0.48078 0.014778 0.013352 -0.003791
4.53601 15.03739 8.05135 -0.009515 0.051935 -0.032537
6.38704 4.47038 0.44477 0.001923 -0.000996 0.001894
4.47086 4.50504 7.74901 0.003197 -0.001094 -0.001825
0.08924 15.01911 1.65496 -0.001854 0.009411 0.000191
7.14761 4.41989 6.52319 0.001565 -0.001989 -0.000879
1.39699 4.38409 1.68877 0.001287 -0.001073 -0.000257
2.00307 15.02255 1.14962 -0.007648 0.008094 0.009839
0.11623 15.73617 8.02695 -0.001148 0.007647 -0.005622
7.14511 4.38573 1.09829 0.001350 -0.001668 -0.000334
1.40111 4.42038 7.09691 0.001456 -0.001369 0.000156
7.20205 15.72474 5.61369 -0.020552 -0.001881 -0.008859
3.92657 15.01460 1.64291 0.000302 0.007501 0.003591
3.31609 4.41638 6.52159 0.001556 0.000024 -0.000482
5.22923 4.38221 1.68723 0.001109 -0.001039 0.000116
5.83859 15.02488 1.13488 -0.010393 0.002501 0.000060
3.31254 4.38225 1.09745 0.001597 -0.001034 -0.000014
5.23226 4.42212 7.09754 0.001373 -0.001956 0.000181
3.50924 18.35698 6.93745 -0.011840 -0.001324 0.017519
3.58876 17.31985 6.87529 -0.023925 -0.009234 -0.047566
6.18723 17.02513 7.81976 -0.039589 -0.037071 -0.023432
2.99429 17.22930 4.20313 0.014466 -0.049532 0.100155
4.30873 17.25075 9.48031 -0.006944 -0.033216 0.013815
1.07504 16.98372 5.81463 -0.010169 -0.034838 -0.007538
3.24552 20.09678 7.21958 0.041303 -0.000585 -0.042028
4.43619 20.14824 6.11209 -0.007551 0.062189 0.014778
-----------------------------------------------------------------------------------
total drift: -0.041058 -0.032523 -0.016683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4216388971 eV
energy without entropy= -444.4012509463 energy(sigma->0) = -444.41484291
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.926 0.163 1.794
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.627 0.953 0.482 2.062
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 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.926 0.164 1.795
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.920 0.165 1.789
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.772
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 1.708
36 0.710 0.931 0.152 1.793
37 0.704 0.920 0.167 1.791
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.485 2.068
43 1.236 2.976 0.005 4.217
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 2.936 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.219
57 1.247 2.931 0.009 4.188
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 0.147 0.006 0.000 0.153
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 0.137 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 0.136 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 0.145 0.004 0.000 0.149
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 761.601
User time (sec): 759.518
System time (sec): 2.084
Elapsed time (sec): 761.748
Maximum memory used (kb): 1588668.
Average memory used (kb): N/A
Minor page faults: 176617
Major page faults: 0
Voluntary context switches: 8966