./iterations/neb0_image02_iter18_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 12:05:28
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 2.35 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 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 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 0.343 0.658 0.523- 76 1.59 78 1.62 43 1.64 74 1.68
12 0.848 0.307 0.564- 2 2.35 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 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.36
17 0.098 0.541 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.562- 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 2.40
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 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.434- 43 1.66 27 2.36 6 2.36 38 2.39
27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.597 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 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 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.59 75 1.61 56 1.63 74 1.68
43 0.360 0.593 0.520- 11 1.64 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 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 0.118 0.597 0.747- 63 0.99 17 1.65
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 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 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.63 37 1.65
57 0.834 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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.025 0.624 0.734- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 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 0.456 0.726 0.640- 74 1.05
74 0.467 0.685 0.635- 73 1.05 11 1.68 42 1.68
75 0.805 0.673 0.721- 42 1.61
76 0.377 0.680 0.388- 11 1.59
77 0.559 0.681 0.876- 42 1.59
78 0.138 0.669 0.545- 11 1.62
79 0.428 0.793 0.664- 80 1.69
80 0.571 0.778 0.550- 79 1.69
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)
0.848055380 0.306859930 0.063198860
0.848398530 0.385072870 0.444710800
0.097911720 0.306835530 0.193127440
0.098245520 0.383024920 0.317944270
0.854843450 0.541017700 0.435430880
0.103297280 0.537192150 0.307893760
0.848791830 0.458113340 0.065321970
0.844432490 0.229038010 0.442058900
0.099110260 0.458194410 0.192970300
0.094435340 0.228367200 0.314144020
0.343323240 0.657843810 0.523382630
0.848124640 0.307477310 0.564315330
0.849138080 0.383310810 0.939035830
0.098113660 0.307734440 0.693497550
0.099185540 0.385736790 0.812058270
0.849151090 0.536758010 0.949430780
0.098090930 0.540604830 0.823524780
0.849935970 0.463933780 0.562382910
0.844468460 0.228286260 0.942757380
0.098990520 0.464228020 0.692630710
0.094479600 0.229128030 0.814957020
0.347890840 0.306830960 0.063252360
0.348692460 0.384746070 0.444279990
0.597977960 0.306812490 0.192938400
0.598804810 0.383003950 0.317678030
0.354579850 0.539355080 0.433618990
0.605635750 0.537645050 0.307961430
0.349647510 0.458024800 0.066053470
0.344531320 0.228887070 0.441988130
0.599926520 0.458461580 0.193765060
0.594494100 0.228337430 0.313959810
0.348008410 0.307277750 0.564328880
0.348919980 0.383312370 0.939305690
0.598091440 0.307604410 0.693370790
0.599039390 0.385452590 0.812383000
0.348588690 0.536570500 0.950456730
0.597415670 0.539695410 0.823490410
0.349552450 0.463216110 0.563204810
0.344344160 0.228263970 0.942837710
0.599895630 0.463847140 0.692441230
0.594404820 0.229056220 0.815019370
0.602428640 0.659105930 0.741139040
0.359584060 0.593392420 0.519700020
0.111718930 0.589503600 0.212249900
0.333545550 0.177698500 0.541407760
0.083356830 0.176711150 0.216018760
0.361152670 0.588679410 0.046148490
0.117569690 0.596796020 0.747463160
0.333391370 0.176663050 0.041107560
0.083598050 0.178195110 0.714811210
0.846925050 0.595189020 0.520758750
0.614139030 0.589144620 0.210181590
0.833494540 0.177923550 0.541678940
0.583599190 0.176664580 0.215877890
0.862197940 0.589216950 0.044269410
0.591809010 0.594777570 0.742393240
0.833604140 0.176704660 0.041080130
0.583481130 0.178113440 0.714916310
0.011976190 0.593289560 0.151979280
0.932759000 0.174643120 0.601863560
0.182370320 0.173212720 0.155874410
0.261547120 0.593316770 0.106200600
0.025320190 0.623707510 0.734302650
0.932491800 0.173298310 0.101388970
0.182954520 0.174772950 0.654768790
0.942225240 0.621025860 0.521104050
0.512918670 0.593273340 0.151053250
0.432684540 0.174403840 0.601659050
0.682513630 0.173203730 0.155619070
0.762326270 0.593297340 0.104689750
0.432421030 0.173196080 0.101261260
0.682816330 0.174782060 0.654811150
0.456454130 0.725965890 0.640086640
0.466899380 0.684609920 0.634914150
0.805253080 0.673302150 0.721331700
0.377452080 0.679968690 0.387777950
0.558817070 0.680875280 0.875734280
0.137697220 0.669433820 0.545379750
0.428202650 0.792742010 0.663941630
0.571381080 0.778474650 0.550198560
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)
0.84805538 0.30685993 0.06319886
0.84839853 0.38507287 0.44471080
0.09791172 0.30683553 0.19312744
0.09824552 0.38302492 0.31794427
0.85484345 0.54101770 0.43543088
0.10329728 0.53719215 0.30789376
0.84879183 0.45811334 0.06532197
0.84443249 0.22903801 0.44205890
0.09911026 0.45819441 0.19297030
0.09443534 0.22836720 0.31414402
0.34332324 0.65784381 0.52338263
0.84812464 0.30747731 0.56431533
0.84913808 0.38331081 0.93903583
0.09811366 0.30773444 0.69349755
0.09918554 0.38573679 0.81205827
0.84915109 0.53675801 0.94943078
0.09809093 0.54060483 0.82352478
0.84993597 0.46393378 0.56238291
0.84446846 0.22828626 0.94275738
0.09899052 0.46422802 0.69263071
0.09447960 0.22912803 0.81495702
0.34789084 0.30683096 0.06325236
0.34869246 0.38474607 0.44427999
0.59797796 0.30681249 0.19293840
0.59880481 0.38300395 0.31767803
0.35457985 0.53935508 0.43361899
0.60563575 0.53764505 0.30796143
0.34964751 0.45802480 0.06605347
0.34453132 0.22888707 0.44198813
0.59992652 0.45846158 0.19376506
0.59449410 0.22833743 0.31395981
0.34800841 0.30727775 0.56432888
0.34891998 0.38331237 0.93930569
0.59809144 0.30760441 0.69337079
0.59903939 0.38545259 0.81238300
0.34858869 0.53657050 0.95045673
0.59741567 0.53969541 0.82349041
0.34955245 0.46321611 0.56320481
0.34434416 0.22826397 0.94283771
0.59989563 0.46384714 0.69244123
0.59440482 0.22905622 0.81501937
0.60242864 0.65910593 0.74113904
0.35958406 0.59339242 0.51970002
0.11171893 0.58950360 0.21224990
0.33354555 0.17769850 0.54140776
0.08335683 0.17671115 0.21601876
0.36115267 0.58867941 0.04614849
0.11756969 0.59679602 0.74746316
0.33339137 0.17666305 0.04110756
0.08359805 0.17819511 0.71481121
0.84692505 0.59518902 0.52075875
0.61413903 0.58914462 0.21018159
0.83349454 0.17792355 0.54167894
0.58359919 0.17666458 0.21587789
0.86219794 0.58921695 0.04426941
0.59180901 0.59477757 0.74239324
0.83360414 0.17670466 0.04108013
0.58348113 0.17811344 0.71491631
0.01197619 0.59328956 0.15197928
0.93275900 0.17464312 0.60186356
0.18237032 0.17321272 0.15587441
0.26154712 0.59331677 0.10620060
0.02532019 0.62370751 0.73430265
0.93249180 0.17329831 0.10138897
0.18295452 0.17477295 0.65476879
0.94222524 0.62102586 0.52110405
0.51291867 0.59327334 0.15105325
0.43268454 0.17440384 0.60165905
0.68251363 0.17320373 0.15561907
0.76232627 0.59329734 0.10468975
0.43242103 0.17319608 0.10126126
0.68281633 0.17478206 0.65481115
0.45645413 0.72596589 0.64008664
0.46689938 0.68460992 0.63491415
0.80525308 0.67330215 0.72133170
0.37745208 0.67996869 0.38777795
0.55881707 0.68087528 0.87573428
0.13769722 0.66943382 0.54537975
0.42820265 0.79274201 0.66394163
0.57138108 0.77847465 0.55019856
position of ions in cartesian coordinates (Angst):
6.49873318 7.77159596 0.68490248
6.50136278 9.75243252 4.81944656
0.75030730 7.77097800 2.09297228
0.75286524 9.70056573 3.44564472
6.55075084 13.70192247 4.71887766
0.79157739 13.60503583 3.33672473
6.50437667 11.60227007 0.70791117
6.47097061 5.80066245 4.79070723
0.75949183 11.60432327 2.09126931
0.72366745 5.78367338 3.40446042
2.63092032 16.66068390 5.67203364
6.49926393 7.78723185 6.11563195
6.50703002 9.70780624 10.17657544
0.75185479 7.79374397 7.51561326
0.76006871 9.76924709 8.80048661
6.50712972 13.59404071 10.28922821
0.75168061 13.69146605 8.92475216
6.51314433 11.74967970 6.09468982
6.47124626 5.78162348 10.21690684
0.75857425 11.75713168 7.50621909
0.72400662 5.80294231 8.83190111
2.66592230 7.77086226 0.68548227
2.67206519 9.74415592 4.81477776
4.58236491 7.77039448 2.09092360
4.58870114 9.70003464 3.44275941
2.71718085 13.65981463 4.69924174
4.64104732 13.61650607 3.33745809
2.67938383 11.60002769 0.71583863
2.64017796 5.79683971 4.78994028
4.59729692 11.61108967 2.09988233
4.55566774 5.78291942 3.40246409
2.66682325 7.78217775 6.11577880
2.67380870 9.70784575 10.17949998
4.58323451 7.79045081 7.51423953
4.59049875 9.76204938 8.80400579
2.67126999 13.58929180 10.30034670
4.57805602 13.66843389 8.92437968
2.67865538 11.73150385 6.10359696
2.63874373 5.78105896 10.21777740
4.59706020 11.74748544 7.50416564
4.55498358 5.80112364 8.83257682
4.61647091 16.69264860 8.03191647
2.75552861 15.02837511 5.63212424
0.85611333 14.92988607 2.30020735
2.55599290 4.50042775 5.86737666
0.63877172 4.47542193 2.34105147
2.76754903 14.90901247 0.50012318
0.90094829 15.11457536 8.10045261
2.55481141 4.47420374 0.44549332
0.64062022 4.51300499 7.74659493
6.49007135 15.07387616 5.64359797
4.70620880 14.92079448 2.27779254
6.38715201 4.50612741 5.87031551
4.47217895 4.47424249 2.33952482
6.60710903 14.92262632 0.47975911
4.53509162 15.06345569 8.04550856
6.38799189 4.47525756 0.44519605
4.47127425 4.51093660 7.74773393
0.09177474 15.02577005 1.64703897
7.14782549 4.42304659 6.52255188
1.39752200 4.38681999 1.68925151
2.00426174 15.02645918 1.15092351
0.19403115 15.79614114 7.95782874
7.14577791 4.38898766 1.09877863
1.40199878 4.42633469 7.09589962
7.22036624 15.72822514 5.64734008
3.93054706 15.02535926 1.63700334
3.31570490 4.41698653 6.52033556
5.23017020 4.38659231 1.68648432
5.84178244 15.02596709 1.13455004
3.31368559 4.38639856 1.09739460
5.23248982 4.42656541 7.09635868
3.49785364 18.38595732 6.93678534
3.57789664 17.33856776 6.88072972
6.17073488 17.05218491 7.81725918
2.89245303 17.22102304 4.20245047
4.28227109 17.24398352 9.49056008
1.05518757 16.95421481 5.91042215
3.28135973 20.07714269 7.19530807
4.37855035 19.71580468 5.96264485
--------------------------------------------------------------------------------------------------------
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 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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 2361
Maximum index for augmentation-charges 4215 (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) : 0.2089073E+04 (-0.1160719E+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 = 22042.04755002
-Hartree energ DENC = -36225.82707353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71314101
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01506313
eigenvalues EBANDS = -536.96262820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.07340532 eV
energy without entropy = 2089.05834219 energy(sigma->0) = 2089.06838427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2231165E+04 (-0.2143906E+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 = 22042.04755002
-Hartree energ DENC = -36225.82707353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71314101
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00595923
eigenvalues EBANDS = -2768.11855453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.09162491 eV
energy without entropy = -142.09758414 energy(sigma->0) = -142.09361132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3205858E+03 (-0.3157507E+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 = 22042.04755002
-Hartree energ DENC = -36225.82707353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71314101
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02497971
eigenvalues EBANDS = -3088.67340318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.67741250 eV
energy without entropy = -462.65243279 energy(sigma->0) = -462.66908593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1343852E+02 (-0.1337867E+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 = 22042.04755002
-Hartree energ DENC = -36225.82707353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71314101
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03121308
eigenvalues EBANDS = -3102.10569084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.11593352 eV
energy without entropy = -476.08472044 energy(sigma->0) = -476.10552916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4783538E+00 (-0.4780109E+00)
number of electron 325.9999739 magnetization
augmentation part 12.3421292 magnetization
Broyden mixing:
rms(total) = 0.43345E+01 rms(broyden)= 0.43314E+01
rms(prec ) = 0.45382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36225.82707353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71314101
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03119699
eigenvalues EBANDS = -3102.58406074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.59428734 eV
energy without entropy = -476.56309035 energy(sigma->0) = -476.58388834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2128327E+02 (-0.1490457E+02)
number of electron 325.9999798 magnetization
augmentation part 7.8813504 magnetization
Broyden mixing:
rms(total) = 0.40780E+01 rms(broyden)= 0.40762E+01
rms(prec ) = 0.44762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5442
0.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36613.08798803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95327453
PAW double counting = 19961.45694431 -19293.04358358
entropy T*S EENTRO = 0.01807054
eigenvalues EBANDS = -2714.53715779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.31101580 eV
energy without entropy = -455.32908633 energy(sigma->0) = -455.31703931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2364809E+01 (-0.4254635E+01)
number of electron 325.9999773 magnetization
augmentation part 9.6180331 magnetization
Broyden mixing:
rms(total) = 0.21990E+01 rms(broyden)= 0.21966E+01
rms(prec ) = 0.23396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
1.1623 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36652.57235903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37242300
PAW double counting = 23612.50385063 -22942.05538979
entropy T*S EENTRO = -0.02176154
eigenvalues EBANDS = -2673.10239443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.94620694 eV
energy without entropy = -452.92444539 energy(sigma->0) = -452.93895309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6950752E+01 (-0.9498203E+00)
number of electron 325.9999775 magnetization
augmentation part 9.6647769 magnetization
Broyden mixing:
rms(total) = 0.13208E+01 rms(broyden)= 0.13207E+01
rms(prec ) = 0.14628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
0.4063 0.9464 2.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36699.26818038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23402486
PAW double counting = 29111.02052781 -28441.54390908
entropy T*S EENTRO = -0.01733922
eigenvalues EBANDS = -2623.35000319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99545500 eV
energy without entropy = -445.97811577 energy(sigma->0) = -445.98967526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2048262E+01 (-0.3831988E+01)
number of electron 325.9999820 magnetization
augmentation part 8.2721111 magnetization
Broyden mixing:
rms(total) = 0.18786E+01 rms(broyden)= 0.18727E+01
rms(prec ) = 0.20886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
1.9361 0.9936 0.3567 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36724.27755289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82557006
PAW double counting = 34956.98117710 -34288.76121637
entropy T*S EENTRO = -0.09367357
eigenvalues EBANDS = -2605.64744518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.04371662 eV
energy without entropy = -447.95004305 energy(sigma->0) = -448.01249210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2054719E+01 (-0.1408082E+01)
number of electron 325.9999819 magnetization
augmentation part 8.8451150 magnetization
Broyden mixing:
rms(total) = 0.10346E+01 rms(broyden)= 0.10313E+01
rms(prec ) = 0.10776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7714
1.9506 0.9824 0.3840 0.2700 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36729.99772054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14573920
PAW double counting = 34763.35969964 -34094.62369453
entropy T*S EENTRO = 0.00678199
eigenvalues EBANDS = -2597.80922745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98899746 eV
energy without entropy = -445.99577945 energy(sigma->0) = -445.99125813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1240233E+00 (-0.2574293E-01)
number of electron 325.9999818 magnetization
augmentation part 8.9035223 magnetization
Broyden mixing:
rms(total) = 0.97692E+00 rms(broyden)= 0.97676E+00
rms(prec ) = 0.10188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8108
1.9432 0.9346 0.5985 0.5985 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36729.35732812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28365753
PAW double counting = 34781.03798319 -34112.26890628
entropy T*S EENTRO = 0.02427442
eigenvalues EBANDS = -2598.51407910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86497413 eV
energy without entropy = -445.88924856 energy(sigma->0) = -445.87306561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3464210E-01 (-0.8055469E-02)
number of electron 325.9999820 magnetization
augmentation part 8.8396496 magnetization
Broyden mixing:
rms(total) = 0.93488E+00 rms(broyden)= 0.93487E+00
rms(prec ) = 0.98512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
2.3841 2.3841 1.0491 1.0491 0.4493 0.5062 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36730.58213109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65557902
PAW double counting = 34620.71793743 -33952.00676201
entropy T*S EENTRO = 0.02741750
eigenvalues EBANDS = -2597.57179710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83033203 eV
energy without entropy = -445.85774953 energy(sigma->0) = -445.83947120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4080828E+01 (-0.2751896E+01)
number of electron 325.9999799 magnetization
augmentation part 7.5004006 magnetization
Broyden mixing:
rms(total) = 0.29017E+01 rms(broyden)= 0.28979E+01
rms(prec ) = 0.33743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.4591 2.4591 0.9368 0.9368 0.5305 0.5305 0.4365 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36714.27268515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70234201
PAW double counting = 33489.69015927 -32820.89487643
entropy T*S EENTRO = 0.03026016
eigenvalues EBANDS = -2620.09578399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.91115992 eV
energy without entropy = -449.94142008 energy(sigma->0) = -449.92124664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4992973E+01 (-0.1038665E+01)
number of electron 325.9999819 magnetization
augmentation part 8.8038314 magnetization
Broyden mixing:
rms(total) = 0.54759E+00 rms(broyden)= 0.53391E+00
rms(prec ) = 0.59191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
2.4602 2.4602 0.8514 0.8514 0.5834 0.5834 0.4605 0.4605 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36718.99579900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75355771
PAW double counting = 33416.37214175 -32747.10340802
entropy T*S EENTRO = 0.01456161
eigenvalues EBANDS = -2609.88866568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91818741 eV
energy without entropy = -444.93274902 energy(sigma->0) = -444.92304128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2214763E+00 (-0.2062611E-01)
number of electron 325.9999819 magnetization
augmentation part 8.8588564 magnetization
Broyden mixing:
rms(total) = 0.49593E+00 rms(broyden)= 0.49531E+00
rms(prec ) = 0.55416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
2.1133 2.1133 0.8895 0.8895 0.9319 0.9319 0.5211 0.5211 0.4323 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36720.13751672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79090643
PAW double counting = 33799.85968646 -33130.56668713
entropy T*S EENTRO = 0.01656768
eigenvalues EBANDS = -2609.03204468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13966374 eV
energy without entropy = -445.15623142 energy(sigma->0) = -445.14518630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3308236E+00 (-0.1066499E-01)
number of electron 325.9999818 magnetization
augmentation part 8.8922386 magnetization
Broyden mixing:
rms(total) = 0.37296E+00 rms(broyden)= 0.37288E+00
rms(prec ) = 0.43205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
2.4534 1.4679 1.4679 1.2402 1.2402 1.0567 0.5339 0.5339 0.4624 0.4197
0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36725.96167446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51039358
PAW double counting = 34230.56418122 -33561.22069276
entropy T*S EENTRO = 0.01128960
eigenvalues EBANDS = -2602.64176157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80884017 eV
energy without entropy = -444.82012977 energy(sigma->0) = -444.81260337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3287362E+00 (-0.9165111E-02)
number of electron 325.9999817 magnetization
augmentation part 8.9464665 magnetization
Broyden mixing:
rms(total) = 0.30518E+00 rms(broyden)= 0.30517E+00
rms(prec ) = 0.36103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9867
2.4686 1.4931 1.4931 1.3079 1.3079 0.8521 0.5880 0.5880 0.5201 0.5201
0.4316 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36730.84964728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32145669
PAW double counting = 34482.84268892 -33813.39582737
entropy T*S EENTRO = 0.00585832
eigenvalues EBANDS = -2597.33405745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48010394 eV
energy without entropy = -444.48596227 energy(sigma->0) = -444.48205672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8018244E-01 (-0.5286995E-02)
number of electron 325.9999813 magnetization
augmentation part 9.0442911 magnetization
Broyden mixing:
rms(total) = 0.21485E+00 rms(broyden)= 0.21427E+00
rms(prec ) = 0.24461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
2.5024 1.7064 1.7064 0.9518 0.9518 1.0032 0.9092 0.9092 0.5441 0.5441
0.5594 0.4288 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36733.58731951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29386849
PAW double counting = 34545.93092585 -33876.45592084
entropy T*S EENTRO = -0.02322448
eigenvalues EBANDS = -2594.48767524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39992150 eV
energy without entropy = -444.37669702 energy(sigma->0) = -444.39218001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2438675E-02 (-0.1862160E-02)
number of electron 325.9999816 magnetization
augmentation part 8.9858913 magnetization
Broyden mixing:
rms(total) = 0.26618E+00 rms(broyden)= 0.26602E+00
rms(prec ) = 0.31654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
2.5582 2.1121 2.1121 1.0099 1.0099 1.1033 0.9533 0.9533 0.5419 0.5419
0.2700 0.4599 0.4599 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36735.89225467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34538025
PAW double counting = 34727.53593985 -34058.07357308
entropy T*S EENTRO = -0.00375668
eigenvalues EBANDS = -2592.24352008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40236018 eV
energy without entropy = -444.39860350 energy(sigma->0) = -444.40110795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1015263E+00 (-0.2590451E-01)
number of electron 325.9999808 magnetization
augmentation part 9.1194915 magnetization
Broyden mixing:
rms(total) = 0.11665E+00 rms(broyden)= 0.11363E+00
rms(prec ) = 0.12028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
2.4720 2.4720 2.4859 1.2527 1.0154 1.0154 0.8561 0.8561 0.8205 0.5523
0.5523 0.5524 0.4289 0.2702 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36741.28835286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29438311
PAW double counting = 34899.95609481 -34230.45645361
entropy T*S EENTRO = -0.01849179
eigenvalues EBANDS = -2586.71743777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30083388 eV
energy without entropy = -444.28234210 energy(sigma->0) = -444.29466995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7862394E-02 (-0.2086507E-02)
number of electron 325.9999804 magnetization
augmentation part 9.2031406 magnetization
Broyden mixing:
rms(total) = 0.18166E+00 rms(broyden)= 0.18029E+00
rms(prec ) = 0.18923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0258
2.5105 2.5105 2.4703 1.2947 0.9706 0.9706 0.9153 0.7969 0.7969 0.5272
0.5272 0.5497 0.2700 0.4412 0.4412 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36744.85077770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22134300
PAW double counting = 34960.45292959 -34290.90986108
entropy T*S EENTRO = -0.04013372
eigenvalues EBANDS = -2583.09589580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29297149 eV
energy without entropy = -444.25283777 energy(sigma->0) = -444.27959358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2289523E-01 (-0.8122282E-03)
number of electron 325.9999805 magnetization
augmentation part 9.1826209 magnetization
Broyden mixing:
rms(total) = 0.10917E+00 rms(broyden)= 0.10913E+00
rms(prec ) = 0.11263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0230
2.6111 2.6111 2.4676 1.2455 0.9875 0.9875 0.9247 0.9247 0.9798 0.5428
0.5428 0.5846 0.5846 0.4340 0.3885 0.2699 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36745.31540627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22755825
PAW double counting = 34970.85026417 -34301.30325324
entropy T*S EENTRO = -0.02887528
eigenvalues EBANDS = -2582.62978811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27007626 eV
energy without entropy = -444.24120098 energy(sigma->0) = -444.26045117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3386593E-02 (-0.1822996E-03)
number of electron 325.9999806 magnetization
augmentation part 9.1745808 magnetization
Broyden mixing:
rms(total) = 0.77392E-01 rms(broyden)= 0.77355E-01
rms(prec ) = 0.79754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
2.7826 2.7826 2.4743 1.8267 1.0880 1.0880 0.9799 0.9799 0.9123 0.7796
0.5576 0.5576 0.5647 0.5647 0.2700 0.4274 0.4274 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36746.31642662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22451927
PAW double counting = 34983.16135176 -34313.61349179
entropy T*S EENTRO = -0.02588452
eigenvalues EBANDS = -2581.63295518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27346285 eV
energy without entropy = -444.24757834 energy(sigma->0) = -444.26483468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5522622E-02 (-0.3120861E-03)
number of electron 325.9999807 magnetization
augmentation part 9.1583316 magnetization
Broyden mixing:
rms(total) = 0.21487E-01 rms(broyden)= 0.21195E-01
rms(prec ) = 0.22342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0941
2.7346 2.7346 2.4349 2.4349 1.0824 1.0824 1.0081 1.0081 0.8643 0.8643
0.7136 0.7136 0.5459 0.5459 0.5726 0.2700 0.4278 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36749.37472444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24846598
PAW double counting = 34965.73075221 -34296.17266362
entropy T*S EENTRO = -0.02127526
eigenvalues EBANDS = -2578.61896457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27898547 eV
energy without entropy = -444.25771021 energy(sigma->0) = -444.27189372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2921138E-02 (-0.1127060E-03)
number of electron 325.9999807 magnetization
augmentation part 9.1572212 magnetization
Broyden mixing:
rms(total) = 0.14297E-01 rms(broyden)= 0.14280E-01
rms(prec ) = 0.15161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
2.7256 2.7256 2.4468 2.4468 1.0810 1.0810 1.0105 1.0105 0.8825 0.8825
0.7189 0.7189 0.5449 0.5449 0.5638 0.4291 0.2700 0.3632 0.3632 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36750.57216935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25968660
PAW double counting = 34941.66963670 -34272.10723894
entropy T*S EENTRO = -0.02156226
eigenvalues EBANDS = -2577.43968359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28190661 eV
energy without entropy = -444.26034436 energy(sigma->0) = -444.27471919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1572661E-03 (-0.2524760E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1564649 magnetization
Broyden mixing:
rms(total) = 0.12501E-01 rms(broyden)= 0.12497E-01
rms(prec ) = 0.13213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
2.7190 2.7190 2.5734 2.4596 1.0533 1.0533 1.0036 1.0036 0.9371 0.9371
0.8507 0.8507 0.7024 0.7024 0.5476 0.5476 0.5833 0.2700 0.4269 0.3780
0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36750.73955566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26663563
PAW double counting = 34932.63662113 -34263.07688965
entropy T*S EENTRO = -0.02147426
eigenvalues EBANDS = -2577.27682529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28206388 eV
energy without entropy = -444.26058962 energy(sigma->0) = -444.27490579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4819959E-03 (-0.2934090E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1512971 magnetization
Broyden mixing:
rms(total) = 0.10130E-01 rms(broyden)= 0.10104E-01
rms(prec ) = 0.11063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.8016 2.8016 2.8770 2.5303 1.3203 1.3203 1.1299 1.1299 0.9955 0.9955
0.8489 0.8489 0.7302 0.7302 0.5479 0.5479 0.6038 0.6038 0.2700 0.4264
0.3793 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36751.55470650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28429903
PAW double counting = 34929.39144503 -34259.83822048
entropy T*S EENTRO = -0.02085849
eigenvalues EBANDS = -2576.47392870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28254587 eV
energy without entropy = -444.26168739 energy(sigma->0) = -444.27559305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7980483E-03 (-0.4319843E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1430885 magnetization
Broyden mixing:
rms(total) = 0.18289E-01 rms(broyden)= 0.18226E-01
rms(prec ) = 0.21009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
3.2047 2.7870 2.7870 2.5199 1.4909 1.4909 1.1135 1.1135 1.0193 1.0193
0.8620 0.8620 0.7781 0.7781 0.7006 0.7006 0.5480 0.5480 0.6030 0.2700
0.4266 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36752.31969864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30799617
PAW double counting = 34905.70724176 -34236.16371571
entropy T*S EENTRO = -0.01990154
eigenvalues EBANDS = -2575.72469018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28334392 eV
energy without entropy = -444.26344238 energy(sigma->0) = -444.27671008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6743636E-04 (-0.2106263E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1452941 magnetization
Broyden mixing:
rms(total) = 0.10290E-01 rms(broyden)= 0.10267E-01
rms(prec ) = 0.11824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
3.2427 2.8159 2.8159 2.4997 1.4123 1.4123 1.3265 1.3265 1.1173 1.1173
0.8447 0.8447 0.8975 0.8975 0.6718 0.6718 0.5478 0.5478 0.6067 0.6067
0.2700 0.4265 0.3789 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36752.85085817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31096594
PAW double counting = 34905.85374772 -34236.31186782
entropy T*S EENTRO = -0.02083190
eigenvalues EBANDS = -2575.19385648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28327649 eV
energy without entropy = -444.26244459 energy(sigma->0) = -444.27633252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2711561E-03 (-0.6027941E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1454317 magnetization
Broyden mixing:
rms(total) = 0.92280E-02 rms(broyden)= 0.92258E-02
rms(prec ) = 0.10773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
3.8456 2.8006 2.8006 2.6456 1.7321 1.7321 1.1117 1.1117 1.3223 1.3223
0.8423 0.8423 0.9065 0.9065 0.7231 0.7231 0.5478 0.5478 0.6950 0.6950
0.6301 0.2700 0.4266 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36753.05491737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31265898
PAW double counting = 34900.64414854 -34231.10373707
entropy T*S EENTRO = -0.02092751
eigenvalues EBANDS = -2574.99019744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28354764 eV
energy without entropy = -444.26262013 energy(sigma->0) = -444.27657180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.7193179E-04 (-0.2668606E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1484083 magnetization
Broyden mixing:
rms(total) = 0.44104E-02 rms(broyden)= 0.43585E-02
rms(prec ) = 0.50279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
4.2912 2.7864 2.7864 2.6890 2.2227 1.6738 1.6738 1.1059 1.1059 0.8497
0.8497 0.9576 0.9576 1.0113 1.0113 0.7119 0.7119 0.5478 0.5478 0.6869
0.6579 0.6579 0.2700 0.4266 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36753.32173354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30633821
PAW double counting = 34894.63562774 -34225.09204016
entropy T*S EENTRO = -0.02153647
eigenvalues EBANDS = -2574.71969957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28361957 eV
energy without entropy = -444.26208310 energy(sigma->0) = -444.27644075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.8854215E-04 (-0.4202690E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1495440 magnetization
Broyden mixing:
rms(total) = 0.35281E-02 rms(broyden)= 0.35213E-02
rms(prec ) = 0.40483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
4.4427 2.7779 2.7779 2.6488 2.3954 1.6656 1.6656 1.1057 1.1057 1.0152
1.0152 0.9408 0.9408 0.8523 0.8523 0.6941 0.6941 0.5478 0.5478 0.6431
0.6431 0.6015 0.6015 0.2700 0.4266 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36753.46587126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30413544
PAW double counting = 34893.89579297 -34224.35157304
entropy T*S EENTRO = -0.02160415
eigenvalues EBANDS = -2574.57401230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28370812 eV
energy without entropy = -444.26210397 energy(sigma->0) = -444.27650673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1199397E-04 (-0.1216440E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1495518 magnetization
Broyden mixing:
rms(total) = 0.30037E-02 rms(broyden)= 0.30031E-02
rms(prec ) = 0.35265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
4.6369 2.7725 2.7725 2.5246 2.5246 1.7235 1.7235 1.1050 1.1050 0.8670
0.8670 0.8477 0.8477 0.9842 0.9842 0.8953 0.8953 0.7341 0.7341 0.5478
0.5478 0.6917 0.6575 0.6575 0.2700 0.4266 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36753.58940466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30546854
PAW double counting = 34897.14772456 -34227.60439874
entropy T*S EENTRO = -0.02162798
eigenvalues EBANDS = -2574.45090605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28372011 eV
energy without entropy = -444.26209213 energy(sigma->0) = -444.27651078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2376736E-04 (-0.7433549E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1498638 magnetization
Broyden mixing:
rms(total) = 0.22846E-02 rms(broyden)= 0.22815E-02
rms(prec ) = 0.26375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
4.9140 2.7984 2.7984 2.4879 2.4879 1.5946 1.5946 1.4065 1.1069 1.1069
1.2324 1.2324 0.9630 0.9630 0.8459 0.8459 0.9026 0.7203 0.7203 0.7421
0.7421 0.5478 0.5478 0.6284 0.6284 0.2700 0.4266 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36753.74640651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30650639
PAW double counting = 34898.38483111 -34228.84162286
entropy T*S EENTRO = -0.02175212
eigenvalues EBANDS = -2574.29472410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28374388 eV
energy without entropy = -444.26199176 energy(sigma->0) = -444.27649317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.3220431E-04 (-0.9923728E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1512519 magnetization
Broyden mixing:
rms(total) = 0.13440E-02 rms(broyden)= 0.13125E-02
rms(prec ) = 0.13548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
5.3452 2.8197 2.8197 2.8389 2.3435 2.3435 1.5407 1.5407 1.1071 1.1071
1.1376 1.1376 0.9738 0.9738 0.8376 0.8376 0.9802 0.8404 0.8404 0.7251
0.7251 0.5478 0.5478 0.7191 0.6385 0.6385 0.2700 0.4266 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36753.93221156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30360337
PAW double counting = 34898.16264603 -34228.61737920
entropy T*S EENTRO = -0.02203006
eigenvalues EBANDS = -2574.10782888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28377608 eV
energy without entropy = -444.26174602 energy(sigma->0) = -444.27643273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1270024E-04 (-0.8019936E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1515023 magnetization
Broyden mixing:
rms(total) = 0.59549E-03 rms(broyden)= 0.59381E-03
rms(prec ) = 0.62873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
5.3431 2.8194 2.8194 2.9765 2.4155 2.4155 1.5993 1.5993 1.1030 1.1030
1.0857 1.0857 1.0241 1.0241 0.8450 0.8450 1.0036 1.0036 0.7164 0.7164
0.5478 0.5478 0.7609 0.7311 0.7311 0.6307 0.6307 0.2700 0.4266 0.3788
0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36754.01077214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30265958
PAW double counting = 34898.62412135 -34229.07849726
entropy T*S EENTRO = -0.02200164
eigenvalues EBANDS = -2574.02872290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28378878 eV
energy without entropy = -444.26178714 energy(sigma->0) = -444.27645490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6696580E-05 (-0.3100682E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1515023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.04755002
-Hartree energ DENC = -36754.02478533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30249628
PAW double counting = 34898.63495222 -34229.08940134
entropy T*S EENTRO = -0.02194602
eigenvalues EBANDS = -2574.01453551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28379548 eV
energy without entropy = -444.26184946 energy(sigma->0) = -444.27648014
--------------------------------------------------------------------------------------------------------
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 -89.6438 2 -89.6859 3 -89.6448 4 -89.6566 5 -89.7820
6 -89.7964 7 -89.5201 8 -89.9903 9 -89.5272 10 -89.9826
11 -90.4950 12 -89.6196 13 -89.6590 14 -89.6227 15 -89.6969
16 -89.7656 17 -89.7636 18 -89.6259 19 -89.9793 20 -89.6260
21 -89.9877 22 -89.6419 23 -89.6961 24 -89.6435 25 -89.6504
26 -89.9121 27 -89.7678 28 -89.4946 29 -89.9924 30 -89.5067
31 -89.9839 32 -89.6234 33 -89.6577 34 -89.6253 35 -89.7033
36 -89.7237 37 -89.9036 38 -89.6564 39 -89.9786 40 -89.6618
41 -89.9896 42 -90.4319 43 -76.5026 44 -76.6352 45 -76.7805
46 -76.7852 47 -76.5456 48 -76.3142 49 -76.7833 50 -76.7810
51 -76.3514 52 -76.5895 53 -76.7779 54 -76.7827 55 -76.5899
56 -76.5094 57 -76.7839 58 -76.7788 59 -39.8433 60 -40.0860
61 -40.1198 62 -39.7647 63 -40.0761 64 -40.1156 65 -40.0902
66 -40.2076 67 -39.7533 68 -40.0926 69 -40.1156 70 -39.7514
71 -40.1177 72 -40.0862 73 -38.3335 74 -68.2878 75 -80.8457
76 -80.5957 77 -80.5354 78 -80.9219 79 -79.5389 80 -79.3681
E-fermi : -0.6478 XC(G=0): -5.5669 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2229 2.00000
2 -25.1588 2.00000
3 -24.6262 2.00000
4 -24.5710 2.00000
5 -23.5162 2.00000
6 -21.5219 2.00000
7 -21.4787 2.00000
8 -21.4031 2.00000
9 -20.9901 2.00000
10 -20.9896 2.00000
11 -20.9862 2.00000
12 -20.9843 2.00000
13 -20.8387 2.00000
14 -20.7981 2.00000
15 -20.7910 2.00000
16 -20.6642 2.00000
17 -20.5967 2.00000
18 -20.5492 2.00000
19 -20.5127 2.00000
20 -20.4883 2.00000
21 -20.4832 2.00000
22 -20.2492 2.00000
23 -16.3609 2.00000
24 -12.1660 2.00000
25 -11.4902 2.00000
26 -11.1707 2.00000
27 -11.0907 2.00000
28 -10.7611 2.00000
29 -10.7579 2.00000
30 -10.5377 2.00000
31 -10.4484 2.00000
32 -10.2540 2.00000
33 -10.2396 2.00000
34 -10.1324 2.00000
35 -10.1195 2.00000
36 -10.0299 2.00000
37 -10.0284 2.00000
38 -9.8940 2.00000
39 -9.8559 2.00000
40 -9.8472 2.00000
41 -9.5521 2.00000
42 -9.5130 2.00000
43 -9.4517 2.00000
44 -9.4294 2.00000
45 -9.3022 2.00000
46 -9.1950 2.00000
47 -9.1218 2.00000
48 -8.9671 2.00000
49 -8.8879 2.00000
50 -8.7121 2.00000
51 -8.6717 2.00000
52 -8.5359 2.00000
53 -8.4896 2.00000
54 -8.2942 2.00000
55 -8.1864 2.00000
56 -8.0204 2.00000
57 -7.9547 2.00000
58 -7.8089 2.00000
59 -7.6325 2.00000
60 -7.6055 2.00000
61 -7.5026 2.00000
62 -7.4636 2.00000
63 -7.4271 2.00000
64 -7.3999 2.00000
65 -7.0754 2.00000
66 -7.0379 2.00000
67 -6.9702 2.00000
68 -6.9205 2.00000
69 -6.8452 2.00000
70 -6.8241 2.00000
71 -6.7630 2.00000
72 -6.7153 2.00000
73 -6.6401 2.00000
74 -6.6259 2.00000
75 -6.5580 2.00000
76 -6.4776 2.00000
77 -6.3612 2.00000
78 -6.2009 2.00000
79 -6.1270 2.00000
80 -6.0706 2.00000
81 -5.9813 2.00000
82 -5.8585 2.00000
83 -5.7768 2.00000
84 -5.7413 2.00000
85 -5.6422 2.00000
86 -5.5728 2.00000
87 -5.5415 2.00000
88 -5.5248 2.00000
89 -5.4942 2.00000
90 -5.4554 2.00000
91 -5.3780 2.00000
92 -5.2464 2.00000
93 -5.2110 2.00000
94 -5.1380 2.00000
95 -5.0546 2.00000
96 -4.9319 2.00000
97 -4.9206 2.00000
98 -4.8410 2.00000
99 -4.8076 2.00000
100 -4.8060 2.00000
101 -4.7540 2.00000
102 -4.7365 2.00000
103 -4.6119 2.00000
104 -4.5800 2.00000
105 -4.5259 2.00000
106 -4.5006 2.00000
107 -4.4595 2.00000
108 -4.4464 2.00000
109 -4.4315 2.00000
110 -4.4010 2.00000
111 -4.3658 2.00000
112 -4.3361 2.00000
113 -4.3000 2.00000
114 -4.2400 2.00000
115 -4.2227 2.00000
116 -4.1983 2.00000
117 -4.0786 2.00000
118 -4.0113 2.00000
119 -3.9584 2.00000
120 -3.9346 2.00000
121 -3.8986 2.00000
122 -3.8902 2.00000
123 -3.8357 2.00000
124 -3.8122 2.00000
125 -3.6593 2.00000
126 -3.5814 2.00000
127 -3.5331 2.00000
128 -3.5153 2.00000
129 -3.5061 2.00000
130 -3.4214 2.00000
131 -3.3552 2.00000
132 -3.3129 2.00000
133 -3.2850 2.00000
134 -3.2619 2.00000
135 -3.2475 2.00000
136 -2.9995 2.00000
137 -2.9602 2.00000
138 -2.5574 2.00000
139 -2.4629 2.00000
140 -2.4401 2.00000
141 -2.3595 2.00000
142 -2.2632 2.00000
143 -2.1358 2.00000
144 -2.1336 2.00000
145 -2.1249 2.00000
146 -2.1204 2.00000
147 -2.0974 2.00000
148 -2.0557 2.00000
149 -2.0452 2.00000
150 -2.0235 2.00000
151 -1.9826 2.00000
152 -1.9639 2.00000
153 -1.8825 2.00000
154 -1.8186 2.00000
155 -1.7668 2.00000
156 -1.7517 2.00000
157 -1.6089 2.00000
158 -1.5684 2.00000
159 -1.4569 2.00000
160 -1.2522 2.00016
161 -1.0219 2.02376
162 -0.7837 1.90518
163 -0.5856 0.50064
164 -0.4658 -0.02621
165 0.5020 -0.00000
166 0.8248 -0.00000
167 0.8317 -0.00000
168 0.8941 -0.00000
169 0.8986 -0.00000
170 0.9020 -0.00000
171 1.0778 -0.00000
172 1.1040 -0.00000
173 1.1385 -0.00000
174 1.1910 -0.00000
175 1.2428 -0.00000
176 1.4013 -0.00000
177 1.4160 -0.00000
178 1.5649 -0.00000
179 1.7361 -0.00000
180 1.7739 -0.00000
181 1.8907 -0.00000
182 1.8947 -0.00000
183 2.2621 -0.00000
184 2.2685 -0.00000
185 2.3382 -0.00000
186 2.4156 -0.00000
187 2.4252 -0.00000
188 2.4661 -0.00000
189 2.5883 -0.00000
190 2.6333 -0.00000
191 2.6509 -0.00000
192 2.6771 -0.00000
193 2.7090 -0.00000
194 2.7322 -0.00000
195 2.7435 -0.00000
196 3.0029 -0.00000
197 3.0095 -0.00000
198 3.0775 -0.00000
199 3.1787 -0.00000
200 3.3511 -0.00000
201 3.3640 -0.00000
202 3.3724 -0.00000
203 3.3896 -0.00000
204 3.4102 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2205 2.00000
2 -25.1600 2.00000
3 -24.6256 2.00000
4 -24.5705 2.00000
5 -23.5157 2.00000
6 -21.3645 2.00000
7 -21.3628 2.00000
8 -21.3315 2.00000
9 -21.3298 2.00000
10 -21.2436 2.00000
11 -21.2153 2.00000
12 -20.7972 2.00000
13 -20.6702 2.00000
14 -20.6681 2.00000
15 -20.6508 2.00000
16 -20.6302 2.00000
17 -20.6279 2.00000
18 -20.6151 2.00000
19 -20.5127 2.00000
20 -20.4883 2.00000
21 -20.4209 2.00000
22 -20.3889 2.00000
23 -16.3604 2.00000
24 -11.6392 2.00000
25 -11.6316 2.00000
26 -11.0289 2.00000
27 -10.9969 2.00000
28 -10.8054 2.00000
29 -10.7454 2.00000
30 -10.6351 2.00000
31 -10.6224 2.00000
32 -10.5746 2.00000
33 -10.4436 2.00000
34 -10.3844 2.00000
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soft charge-density along one line, 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 27986.30662-33379.61528 27435.29051 45.00036 -40.75793 -127.92517
Hartree 32419.59056-27111.50350 31446.12115 43.54698 -51.76387 -82.01865
E(xc) -1327.81494 -1329.34231 -1327.27343 0.06773 0.00172 -0.18209
Local -64654.93436 56214.47814-63109.88165 -104.15834 99.35184 189.09199
n-local 896.24902 907.59107 909.37242 -2.94587 2.00142 0.40666
augment -26.01427 -17.76948 -25.79705 1.82902 -1.37829 4.87981
Kinetic 4558.34183 4553.01547 4507.81673 16.87007 -8.12987 14.39155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7188923 -18.5892213 -19.7946563 0.2099316 -0.6749729 -1.3559160
in kB -2.8328930 -14.1604731 -15.0787219 0.1599169 -0.5141654 -1.0328788
external PRESSURE = -10.6906960 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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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.346E+02 -.845E+02 -.331E+02 -.396E+02 0.854E+02 0.375E+02 0.503E+01 -.932E+00 -.443E+01 -.196E-03 0.220E-05 0.160E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.850E+00 -.470E+01 0.654E-04 -.292E-03 0.373E-04
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0.144E+02 -.135E+03 -.135E+02 -.148E+02 0.141E+03 0.138E+02 0.460E+00 -.646E+01 -.317E+00 0.531E-04 0.859E-03 0.776E-05
0.115E+02 -.476E+03 -.130E+02 -.112E+02 0.475E+03 0.130E+02 -.406E+00 0.177E+01 -.353E-02 0.108E-04 0.289E-03 0.125E-03
-.211E+03 -.746E+03 -.577E+02 0.252E+03 0.759E+03 0.510E+02 -.415E+02 -.130E+02 0.665E+01 -.224E-03 0.723E-03 -.865E-04
-.369E+02 -.764E+03 0.333E+03 0.451E+02 0.782E+03 -.377E+03 -.808E+01 -.180E+02 0.440E+02 0.325E-03 0.480E-03 0.507E-03
0.504E+02 -.779E+03 -.330E+03 -.609E+02 0.796E+03 0.373E+03 0.105E+02 -.173E+02 -.434E+02 -.191E-03 0.105E-02 -.347E-03
0.202E+03 -.741E+03 0.477E+02 -.242E+03 0.752E+03 -.405E+02 0.399E+02 -.115E+02 -.730E+01 0.238E-03 0.656E-04 0.559E-03
0.162E+03 -.770E+03 -.189E+03 -.170E+03 0.779E+03 0.198E+03 0.818E+01 -.910E+01 -.918E+01 0.135E-02 0.210E-02 -.529E-03
-.194E+03 -.712E+03 0.235E+03 0.203E+03 0.713E+03 -.246E+03 -.949E+01 -.309E+00 0.105E+02 -.757E-03 0.254E-02 0.120E-02
-----------------------------------------------------------------------------------------------
-.759E+02 0.155E+01 0.583E+01 -.568E-13 -.284E-11 0.369E-12 0.759E+02 -.158E+01 -.585E+01 0.117E-02 0.187E-01 0.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49873 7.77160 0.68490 -0.000235 -0.001088 0.006741
6.50136 9.75243 4.81945 -0.003900 0.002146 -0.008233
0.75031 7.77098 2.09297 0.000992 -0.002482 -0.008692
0.75287 9.70057 3.44564 -0.003704 -0.005016 0.005943
6.55075 13.70192 4.71888 -0.022371 -0.025317 -0.013659
0.79158 13.60504 3.33672 0.015488 0.001188 0.053428
6.50438 11.60227 0.70791 0.009156 -0.001478 -0.003474
6.47097 5.80066 4.79071 0.004036 0.001293 -0.005406
0.75949 11.60432 2.09127 0.008938 0.007756 -0.007327
0.72367 5.78367 3.40446 0.000381 0.000198 0.005906
2.63092 16.66068 5.67203 -0.219782 -0.384552 0.044795
6.49926 7.78723 6.11563 0.004596 -0.002157 0.007909
6.50703 9.70781 10.17658 0.001416 -0.004492 -0.008581
0.75185 7.79374 7.51561 0.003037 -0.006541 -0.007609
0.76007 9.76925 8.80049 -0.001244 -0.009513 0.016003
6.50713 13.59404 10.28923 -0.005125 0.021372 -0.064980
0.75168 13.69147 8.92475 0.045915 0.049478 -0.039927
6.51314 11.74968 6.09469 -0.001820 0.004435 0.008239
6.47125 5.78162 10.21691 0.003926 0.000245 -0.008611
0.75857 11.75713 7.50622 -0.008750 0.053536 0.037749
0.72401 5.80294 8.83190 0.002813 -0.004447 0.006301
2.66592 7.77086 0.68548 0.000824 -0.001147 0.005168
2.67207 9.74416 4.81478 -0.000441 0.015988 -0.006634
4.58236 7.77039 2.09092 0.001320 -0.001461 -0.005780
4.58870 9.70003 3.44276 -0.000074 -0.012897 0.011909
2.71718 13.65981 4.69924 0.030941 0.127488 0.061995
4.64105 13.61651 3.33746 -0.015088 -0.007411 0.031490
2.67938 11.60003 0.71584 0.003222 0.005672 -0.001788
2.64018 5.79684 4.78994 0.002578 0.001674 -0.006737
4.59730 11.61109 2.09988 0.001817 -0.020747 -0.030184
4.55567 5.78292 3.40246 0.001711 0.002237 0.006629
2.66682 7.78218 6.11578 0.003422 -0.001153 0.007093
2.67381 9.70785 10.17950 -0.000060 0.000920 -0.000833
4.58323 7.79045 7.51424 0.002382 -0.001083 -0.008869
4.59050 9.76205 8.80401 -0.002210 0.012056 0.007814
2.67127 13.58929 10.30035 -0.039322 -0.005787 -0.042530
4.57806 13.66843 8.92438 -0.032139 -0.014055 0.007977
2.67866 11.73150 6.10360 -0.008352 0.058594 0.005076
2.63874 5.78106 10.21778 0.004219 0.000953 -0.006992
4.59706 11.74749 7.50417 -0.000926 0.032846 0.013045
4.55498 5.80112 8.83258 0.003057 -0.001365 0.006708
4.61647 16.69265 8.03192 -0.057194 -0.226131 0.054192
2.75553 15.02838 5.63212 0.066137 0.009051 -0.110994
0.85611 14.92989 2.30021 -0.004098 0.029764 -0.008246
2.55599 4.50043 5.86738 0.001656 -0.002604 0.001184
0.63877 4.47542 2.34105 0.000396 -0.004681 -0.001421
2.76755 14.90901 0.50012 0.020067 0.015660 0.023085
0.90095 15.11458 8.10045 -0.387353 0.498315 -0.154383
2.55481 4.47420 0.44549 0.001133 -0.004362 0.000125
0.64062 4.51300 7.74659 0.000953 -0.007374 -0.001538
6.49007 15.07388 5.64360 0.016214 0.038821 0.005454
4.70621 14.92079 2.27779 -0.008935 0.020955 0.012427
6.38715 4.50613 5.87032 0.000318 -0.003568 0.000523
4.47218 4.47424 2.33952 -0.000483 -0.002590 0.000216
6.60711 14.92263 0.47976 -0.016549 0.027460 0.037222
4.53509 15.06346 8.04551 0.024726 -0.097573 0.038556
6.38799 4.47526 0.44520 0.000392 -0.002783 0.000056
4.47127 4.51094 7.74773 0.000986 -0.004570 -0.001208
0.09177 15.02577 1.64704 -0.005417 -0.010140 -0.001666
7.14783 4.42305 6.52255 0.002994 -0.000474 -0.000085
1.39752 4.38682 1.68925 0.002846 0.000300 -0.002025
2.00426 15.02646 1.15092 0.006307 -0.007332 -0.011460
0.19403 15.79614 7.95783 0.361343 -0.592548 0.233594
7.14578 4.38899 1.09878 0.003047 -0.000086 -0.001086
1.40200 4.42633 7.09590 0.002143 -0.001995 -0.000899
7.22037 15.72823 5.64734 -0.026286 -0.022742 -0.053853
3.93055 15.02536 1.63700 -0.001184 -0.009424 0.018650
3.31570 4.41699 6.52034 0.004674 0.000779 -0.000110
5.23017 4.38659 1.68648 0.002281 0.001844 0.001585
5.84178 15.02597 1.13455 0.002238 0.017231 -0.001553
3.31369 4.38640 1.09739 0.002078 0.001084 0.000558
5.23249 4.42657 7.09636 0.003381 -0.002317 -0.000674
3.49785 18.38596 6.93679 0.034945 -0.295476 -0.014778
3.57790 17.33857 6.88073 -0.139939 0.020209 0.025997
6.17073 17.05218 7.81726 0.106084 0.053687 -0.004281
2.89245 17.22102 4.20245 0.093304 0.053629 0.017450
4.28227 17.24398 9.49056 0.031550 0.058786 0.083759
1.05519 16.95421 5.91042 -0.079633 0.068052 -0.088664
3.28136 20.07714 7.19531 0.146603 0.008605 -0.165756
4.37855 19.71580 5.96264 -0.002372 0.488652 -0.001024
-----------------------------------------------------------------------------------
total drift: -0.020679 -0.009598 -0.013942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2837954788 eV
energy without entropy= -444.2618494561 energy(sigma->0) = -444.27648014
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.707
2 0.724 0.925 0.061 1.710
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.164 1.793
6 0.709 0.928 0.152 1.789
7 0.726 0.940 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.953 0.481 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 0.724 0.923 0.060 1.707
16 0.710 0.929 0.152 1.791
17 0.704 0.921 0.166 1.792
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.917 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 0.925 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.914 0.164 1.782
27 0.710 0.926 0.152 1.788
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 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 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.928 0.152 1.790
37 0.703 0.916 0.167 1.786
38 0.725 0.920 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.629 0.959 0.490 2.077
43 1.236 2.970 0.005 4.211
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.242 2.940 0.009 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.976 0.005 4.216
57 1.247 2.932 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 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.004 0.000 0.145
74 0.960 2.268 0.008 3.236
75 1.472 3.755 0.005 5.232
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.502 3.557 0.003 5.062
80 1.504 3.553 0.003 5.059
--------------------------------------------------
tot 61.81 110.39 5.01 177.21
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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): 832.154
User time (sec): 830.098
System time (sec): 2.056
Elapsed time (sec): 832.211
Maximum memory used (kb): 1608372.
Average memory used (kb): N/A
Minor page faults: 205555
Major page faults: 0
Voluntary context switches: 8654