iterations/neb0_image04_iter60_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 21:37:20
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 0.849 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 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.102 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.339 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 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 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 38 2.37 18 2.37 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.353 0.540 0.434- 43 1.64 6 2.37 27 2.38 38 2.39
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.38
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.351 0.537 0.953- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.564- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.604 0.660 0.738- 77 1.60 75 1.61 56 1.64 74 1.70
43 0.352 0.593 0.520- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.598 0.752- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.026 0.623 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.747 0.656- 79 0.95
74 0.472 0.686 0.627- 11 1.69 42 1.70
75 0.806 0.675 0.720- 42 1.61
76 0.363 0.679 0.385- 11 1.58
77 0.558 0.680 0.874- 42 1.60
78 0.133 0.669 0.546- 11 1.62
79 0.417 0.784 0.675- 73 0.95
80 0.586 0.742 0.522-
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)
0.848443420 0.307148180 0.062999990
0.848613430 0.385310890 0.444974870
0.098439600 0.307038610 0.193215220
0.098517910 0.383362380 0.318060350
0.856439070 0.541076800 0.436832210
0.102417550 0.537306420 0.306658680
0.850167040 0.458996030 0.064283220
0.845232650 0.229288200 0.442204390
0.099141600 0.458451690 0.192605100
0.095102420 0.228537110 0.313979370
0.338722900 0.657952810 0.521342170
0.848900010 0.307680810 0.564534090
0.849365080 0.383932540 0.938987020
0.099079470 0.308298860 0.693870450
0.099371990 0.386481420 0.812009330
0.851371880 0.537856120 0.949291630
0.101587380 0.541614470 0.824818870
0.850013840 0.464053580 0.562954470
0.845143690 0.228435400 0.942605310
0.099102460 0.465089550 0.693139420
0.095277370 0.229426310 0.814677280
0.348253400 0.306976860 0.062962790
0.348729290 0.385455110 0.444752070
0.598228270 0.307113360 0.193241940
0.598837670 0.383564990 0.317864740
0.353394450 0.539936340 0.433999670
0.607257260 0.538112370 0.308246440
0.350598230 0.458014430 0.066911560
0.345155590 0.229271750 0.442069030
0.602009500 0.458905520 0.193202930
0.595166430 0.228569700 0.314028750
0.348661450 0.307823170 0.563980760
0.349019400 0.383587150 0.939241150
0.598503000 0.307943450 0.693509780
0.599035950 0.385880960 0.812152270
0.350618820 0.536657700 0.952500570
0.598689600 0.540055580 0.824020580
0.348796360 0.463554930 0.563610680
0.345071540 0.228392970 0.942725710
0.599297080 0.464133480 0.692374630
0.595039020 0.229266620 0.814674350
0.603620030 0.659841370 0.737714510
0.351578390 0.593324460 0.520259360
0.111005780 0.589750220 0.211881050
0.334142290 0.178018270 0.541167780
0.083812770 0.176879090 0.215984260
0.362824710 0.588882180 0.047608790
0.123819610 0.598493390 0.752106600
0.333963860 0.176873000 0.041085110
0.084180730 0.178533030 0.714578370
0.854836360 0.593501980 0.527377500
0.614393100 0.589997600 0.211800920
0.833993400 0.178072300 0.541406290
0.584110910 0.176935830 0.215951620
0.861731300 0.590071570 0.044727920
0.594139030 0.595147080 0.743224920
0.833984770 0.176912170 0.040994310
0.584117630 0.178306380 0.714748080
0.011198250 0.593414180 0.151491530
0.933221240 0.174661660 0.601518900
0.182793270 0.173241480 0.155875590
0.262074850 0.593944320 0.106539200
0.026078110 0.622590990 0.737194820
0.932978790 0.173331040 0.101140740
0.183508940 0.174896080 0.654616550
0.937589140 0.622742010 0.517516850
0.512935990 0.594094090 0.152653550
0.433326600 0.174436910 0.601236590
0.683054230 0.173383250 0.155767840
0.761553390 0.594225990 0.104834580
0.432948380 0.173321520 0.101227820
0.683413180 0.174793420 0.654693670
0.433515500 0.747413890 0.655927230
0.471697150 0.686047590 0.627392760
0.805783900 0.674600840 0.719709990
0.363111760 0.679022300 0.384885410
0.557691960 0.679857530 0.874253580
0.133223110 0.668532380 0.546258390
0.417094910 0.783842250 0.674740440
0.586182210 0.741946040 0.522044150
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)
0.84844342 0.30714818 0.06299999
0.84861343 0.38531089 0.44497487
0.09843960 0.30703861 0.19321522
0.09851791 0.38336238 0.31806035
0.85643907 0.54107680 0.43683221
0.10241755 0.53730642 0.30665868
0.85016704 0.45899603 0.06428322
0.84523265 0.22928820 0.44220439
0.09914160 0.45845169 0.19260510
0.09510242 0.22853711 0.31397937
0.33872290 0.65795281 0.52134217
0.84890001 0.30768081 0.56453409
0.84936508 0.38393254 0.93898702
0.09907947 0.30829886 0.69387045
0.09937199 0.38648142 0.81200933
0.85137188 0.53785612 0.94929163
0.10158738 0.54161447 0.82481887
0.85001384 0.46405358 0.56295447
0.84514369 0.22843540 0.94260531
0.09910246 0.46508955 0.69313942
0.09527737 0.22942631 0.81467728
0.34825340 0.30697686 0.06296279
0.34872929 0.38545511 0.44475207
0.59822827 0.30711336 0.19324194
0.59883767 0.38356499 0.31786474
0.35339445 0.53993634 0.43399967
0.60725726 0.53811237 0.30824644
0.35059823 0.45801443 0.06691156
0.34515559 0.22927175 0.44206903
0.60200950 0.45890552 0.19320293
0.59516643 0.22856970 0.31402875
0.34866145 0.30782317 0.56398076
0.34901940 0.38358715 0.93924115
0.59850300 0.30794345 0.69350978
0.59903595 0.38588096 0.81215227
0.35061882 0.53665770 0.95250057
0.59868960 0.54005558 0.82402058
0.34879636 0.46355493 0.56361068
0.34507154 0.22839297 0.94272571
0.59929708 0.46413348 0.69237463
0.59503902 0.22926662 0.81467435
0.60362003 0.65984137 0.73771451
0.35157839 0.59332446 0.52025936
0.11100578 0.58975022 0.21188105
0.33414229 0.17801827 0.54116778
0.08381277 0.17687909 0.21598426
0.36282471 0.58888218 0.04760879
0.12381961 0.59849339 0.75210660
0.33396386 0.17687300 0.04108511
0.08418073 0.17853303 0.71457837
0.85483636 0.59350198 0.52737750
0.61439310 0.58999760 0.21180092
0.83399340 0.17807230 0.54140629
0.58411091 0.17693583 0.21595162
0.86173130 0.59007157 0.04472792
0.59413903 0.59514708 0.74322492
0.83398477 0.17691217 0.04099431
0.58411763 0.17830638 0.71474808
0.01119825 0.59341418 0.15149153
0.93322124 0.17466166 0.60151890
0.18279327 0.17324148 0.15587559
0.26207485 0.59394432 0.10653920
0.02607811 0.62259099 0.73719482
0.93297879 0.17333104 0.10114074
0.18350894 0.17489608 0.65461655
0.93758914 0.62274201 0.51751685
0.51293599 0.59409409 0.15265355
0.43332660 0.17443691 0.60123659
0.68305423 0.17338325 0.15576784
0.76155339 0.59422599 0.10483458
0.43294838 0.17332152 0.10122782
0.68341318 0.17479342 0.65469367
0.43351550 0.74741389 0.65592723
0.47169715 0.68604759 0.62739276
0.80578390 0.67460084 0.71970999
0.36311176 0.67902230 0.38488541
0.55769196 0.67985753 0.87425358
0.13322311 0.66853238 0.54625839
0.41709491 0.78384225 0.67474044
0.58618221 0.74194604 0.52204415
position of ions in cartesian coordinates (Angst):
6.50170677 7.77889624 0.68274727
6.50300958 9.75846066 4.82230836
0.75435250 7.77612124 2.09392358
0.75495260 9.70911231 3.44690271
6.56297824 13.70341925 4.73406424
0.78483593 13.60792985 3.32333985
6.51491504 11.62462525 0.69665397
6.47710232 5.80699881 4.79228395
0.75973199 11.61083919 2.08731155
0.72877935 5.78797656 3.40267607
2.59566745 16.66344446 5.64992065
6.50520567 7.79238573 6.11800271
6.50876954 9.72355229 10.17604647
0.75925589 7.80803859 7.51965447
0.76149750 9.78810574 8.79995623
6.52414785 13.62185167 10.28772021
0.77847425 13.71703639 8.93877655
6.51374106 11.75271378 6.10088396
6.47642061 5.78540063 10.21525882
0.75943206 11.77895096 7.51173211
0.73012001 5.81049661 8.82886950
2.66870063 7.77455735 0.68234413
2.67234742 9.76211321 4.81989382
4.58428306 7.77801438 2.09421315
4.58895295 9.71424365 3.44478283
2.70809701 13.67453573 4.70336726
4.65347311 13.62834151 3.34054681
2.68666930 11.59976506 0.72513797
2.64496180 5.80658219 4.79081702
4.61325900 11.62233298 2.09379039
4.56081987 5.78880194 3.40321121
2.67182756 7.79599117 6.11200613
2.67457056 9.71480488 10.17880055
4.58638834 7.79903740 7.51574580
4.59047239 9.77289837 8.80150531
2.68682708 13.59150024 10.32249633
4.58781827 13.67755563 8.93012527
2.67286139 11.74008487 6.10799548
2.64431772 5.78432604 10.21656363
4.59247345 11.75473734 7.50344388
4.55984351 5.80645227 8.82883775
4.62560065 16.71127450 7.99480395
2.69418036 15.02665394 5.63818595
0.85064839 14.93613202 2.29621003
2.56056578 4.50852631 5.86477594
0.64226564 4.47967521 2.34067758
2.78036204 14.91414787 0.51594884
0.94884205 15.15756329 8.15077477
2.55919846 4.47952097 0.44525002
0.64508535 4.52156322 7.74407159
6.55069651 15.03114985 5.71532709
4.70815576 14.94239722 2.29534164
6.39097482 4.50989468 5.86736073
4.47610031 4.48111222 2.34032385
6.60353313 14.94427060 0.48472810
4.55294680 15.07281398 8.05452170
6.39090869 4.48051300 0.44426600
4.47615181 4.51582304 7.74591078
0.08581331 15.02892621 1.64175310
7.15136768 4.42351613 6.51881671
1.40076311 4.38754837 1.68926430
2.00830578 15.04235264 1.15459301
0.19983916 15.76786393 7.98917193
7.14950977 4.38981659 1.09608850
1.40624736 4.42945310 7.09424975
7.18483934 15.77168869 5.60846466
3.93067978 15.04614574 1.65434621
3.32062507 4.41782407 6.51575725
5.23431287 4.39113887 1.68809658
5.83585978 15.04948627 1.13611960
3.31772673 4.38957548 1.09703220
5.23706354 4.42685311 7.09508552
3.32207263 18.92915366 7.10845393
3.61466243 17.37497847 6.79921846
6.17480260 17.08507579 7.79968429
2.78256173 17.19705457 4.17110326
4.27364926 17.21820778 9.47451335
1.02090201 16.93138476 5.91994420
3.19624000 19.85174559 7.31233758
4.49197289 18.79067380 5.65752819
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 2347
Maximum index for augmentation-charges 4212 (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) : 0.2091779E+04 (-0.1161095E+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 = 22800.19927223
-Hartree energ DENC = -36978.85828019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76535866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00506421
eigenvalues EBANDS = -539.41951672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.77925107 eV
energy without entropy = 2091.77418686 energy(sigma->0) = 2091.77756300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230919E+04 (-0.2142247E+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 = 22800.19927223
-Hartree energ DENC = -36978.85828019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76535866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00863958
eigenvalues EBANDS = -2770.32435818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.13929418 eV
energy without entropy = -139.13065460 energy(sigma->0) = -139.13641432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3257013E+03 (-0.3214539E+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 = 22800.19927223
-Hartree energ DENC = -36978.85828019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76535866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02957957
eigenvalues EBANDS = -3096.00473310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.84060909 eV
energy without entropy = -464.81102951 energy(sigma->0) = -464.83074923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1274164E+02 (-0.1268991E+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 = 22800.19927223
-Hartree energ DENC = -36978.85828019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76535866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02989527
eigenvalues EBANDS = -3108.74605375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.58224543 eV
energy without entropy = -477.55235016 energy(sigma->0) = -477.57228034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4739472E+00 (-0.4736605E+00)
number of electron 325.9999853 magnetization
augmentation part 12.2588824 magnetization
Broyden mixing:
rms(total) = 0.43024E+01 rms(broyden)= 0.42991E+01
rms(prec ) = 0.45001E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -36978.85828019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76535866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02994386
eigenvalues EBANDS = -3109.21995236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.05619264 eV
energy without entropy = -478.02624878 energy(sigma->0) = -478.04621135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926650E+02 (-0.1484503E+02)
number of electron 325.9999846 magnetization
augmentation part 8.4513865 magnetization
Broyden mixing:
rms(total) = 0.37573E+01 rms(broyden)= 0.37551E+01
rms(prec ) = 0.40497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
0.5995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37379.62355186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45501024
PAW double counting = 19930.51496433 -19261.77420254
entropy T*S EENTRO = 0.00694529
eigenvalues EBANDS = -2699.45000472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.78969282 eV
energy without entropy = -448.79663811 energy(sigma->0) = -448.79200791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4613671E+01 (-0.2304058E+02)
number of electron 325.9999878 magnetization
augmentation part 9.4451394 magnetization
Broyden mixing:
rms(total) = 0.20595E+01 rms(broyden)= 0.20568E+01
rms(prec ) = 0.21824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
1.1644 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37406.19678723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38143536
PAW double counting = 24054.68380885 -23384.67477808
entropy T*S EENTRO = -0.02115307
eigenvalues EBANDS = -2678.65703625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.40336399 eV
energy without entropy = -453.38221092 energy(sigma->0) = -453.39631297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6131707E+01 (-0.9300069E+00)
number of electron 325.9999879 magnetization
augmentation part 9.5046906 magnetization
Broyden mixing:
rms(total) = 0.12793E+01 rms(broyden)= 0.12791E+01
rms(prec ) = 0.13841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
0.4627 0.9677 2.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37451.88135046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.73092347
PAW double counting = 29318.55043798 -28649.11922161
entropy T*S EENTRO = -0.00763678
eigenvalues EBANDS = -2630.62595608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.27165704 eV
energy without entropy = -447.26402026 energy(sigma->0) = -447.26911145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5127573E+00 (-0.3411615E+01)
number of electron 325.9999856 magnetization
augmentation part 8.9260276 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10367E+01
rms(prec ) = 0.11036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
2.0447 0.9987 0.4332 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37478.76394796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56932682
PAW double counting = 35057.49938374 -34389.15297631
entropy T*S EENTRO = 0.01601741
eigenvalues EBANDS = -2608.00784991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.75889977 eV
energy without entropy = -446.77491718 energy(sigma->0) = -446.76423891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7811301E+00 (-0.4011057E+00)
number of electron 325.9999855 magnetization
augmentation part 8.9414933 magnetization
Broyden mixing:
rms(total) = 0.98621E+00 rms(broyden)= 0.98591E+00
rms(prec ) = 0.10458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
1.9202 0.9752 0.4627 0.5785 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37481.24027134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70132126
PAW double counting = 35260.00646841 -34591.41732399
entropy T*S EENTRO = 0.01504621
eigenvalues EBANDS = -2605.12415664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97776965 eV
energy without entropy = -445.99281586 energy(sigma->0) = -445.98278505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1225791E+01 (-0.1468954E+00)
number of electron 325.9999859 magnetization
augmentation part 9.0477428 magnetization
Broyden mixing:
rms(total) = 0.58834E+00 rms(broyden)= 0.58804E+00
rms(prec ) = 0.63826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
1.7706 1.0568 1.0568 0.9444 0.4735 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37481.21422690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25677774
PAW double counting = 34570.64140572 -33901.67456731
entropy T*S EENTRO = 0.02024076
eigenvalues EBANDS = -2603.86275507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75197863 eV
energy without entropy = -444.77221939 energy(sigma->0) = -444.75872555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.5023508E+00 (-0.1011945E+01)
number of electron 325.9999879 magnetization
augmentation part 9.4773220 magnetization
Broyden mixing:
rms(total) = 0.84389E+00 rms(broyden)= 0.83818E+00
rms(prec ) = 0.95682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
2.1591 0.9011 0.9011 0.9089 0.9089 0.4608 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37484.39854420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17209428
PAW double counting = 34171.81736270 -33502.54202227
entropy T*S EENTRO = -0.01376447
eigenvalues EBANDS = -2601.37060187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25432941 eV
energy without entropy = -445.24056493 energy(sigma->0) = -445.24974125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.8015138E+00 (-0.8551803E-01)
number of electron 325.9999862 magnetization
augmentation part 9.1055828 magnetization
Broyden mixing:
rms(total) = 0.32844E+00 rms(broyden)= 0.32050E+00
rms(prec ) = 0.34132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.1738 1.1605 1.1605 0.8409 0.5951 0.5951 0.4572 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37486.41221381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19095032
PAW double counting = 34952.56153064 -34283.29794196
entropy T*S EENTRO = -0.02563354
eigenvalues EBANDS = -2599.55065367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45281558 eV
energy without entropy = -444.42718204 energy(sigma->0) = -444.44427107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5488112E-01 (-0.1311016E+00)
number of electron 325.9999871 magnetization
augmentation part 9.3342436 magnetization
Broyden mixing:
rms(total) = 0.40323E+00 rms(broyden)= 0.40112E+00
rms(prec ) = 0.45858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.1436 2.1436 0.8346 0.8346 1.0020 0.6582 0.5815 0.4442 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37487.02612811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15151841
PAW double counting = 34791.96585332 -34122.56101180
entropy T*S EENTRO = -0.05922095
eigenvalues EBANDS = -2599.05985401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50769670 eV
energy without entropy = -444.44847575 energy(sigma->0) = -444.48795638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8582324E-01 (-0.2928130E-01)
number of electron 325.9999867 magnetization
augmentation part 9.2497788 magnetization
Broyden mixing:
rms(total) = 0.17174E+00 rms(broyden)= 0.17092E+00
rms(prec ) = 0.19000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
2.1740 2.1740 1.0850 0.9494 0.9494 0.8261 0.8261 0.4955 0.4522 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37485.23496439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33155347
PAW double counting = 34741.62996983 -34072.15563285
entropy T*S EENTRO = -0.04290668
eigenvalues EBANDS = -2601.03103929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42187346 eV
energy without entropy = -444.37896679 energy(sigma->0) = -444.40757124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1970299E-03 (-0.8708633E-02)
number of electron 325.9999864 magnetization
augmentation part 9.1730318 magnetization
Broyden mixing:
rms(total) = 0.89090E-01 rms(broyden)= 0.85826E-01
rms(prec ) = 0.93421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
2.1195 2.1195 1.3372 0.9803 0.9803 0.7626 0.7626 0.7584 0.5535 0.4487
0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37483.04712556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47843627
PAW double counting = 34805.55373462 -34136.09786578
entropy T*S EENTRO = 0.00666578
eigenvalues EBANDS = -2603.39666821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42167644 eV
energy without entropy = -444.42834222 energy(sigma->0) = -444.42389836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6408705E-02 (-0.2341419E-02)
number of electron 325.9999864 magnetization
augmentation part 9.1690092 magnetization
Broyden mixing:
rms(total) = 0.90074E-01 rms(broyden)= 0.89425E-01
rms(prec ) = 0.94392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
2.2672 2.2672 1.4920 0.9459 0.9459 0.9609 0.7621 0.7621 0.5300 0.4493
0.2561 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37481.80078200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48091927
PAW double counting = 34788.14557430 -34118.67865698
entropy T*S EENTRO = -0.03060016
eigenvalues EBANDS = -2604.62568601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42808514 eV
energy without entropy = -444.39748498 energy(sigma->0) = -444.41788509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1010464E-02 (-0.4559864E-03)
number of electron 325.9999864 magnetization
augmentation part 9.1726564 magnetization
Broyden mixing:
rms(total) = 0.46233E-01 rms(broyden)= 0.46115E-01
rms(prec ) = 0.50232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
2.5297 2.5297 1.7011 0.9440 0.9440 0.9752 0.9752 0.7419 0.7419 0.4985
0.4510 0.2590 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37480.71639862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46846468
PAW double counting = 34788.02042015 -34118.53731202
entropy T*S EENTRO = -0.01887564
eigenvalues EBANDS = -2605.72451965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42707468 eV
energy without entropy = -444.40819903 energy(sigma->0) = -444.42078279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.6700886E-02 (-0.1160988E-02)
number of electron 325.9999863 magnetization
augmentation part 9.1632480 magnetization
Broyden mixing:
rms(total) = 0.67076E-01 rms(broyden)= 0.66677E-01
rms(prec ) = 0.76194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.5446 2.5446 2.1423 0.9976 0.9976 0.9679 0.8256 0.8256 0.7502 0.7502
0.5116 0.4504 0.2559 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37479.45718788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49026773
PAW double counting = 34801.63487211 -34132.15525038
entropy T*S EENTRO = -0.00320359
eigenvalues EBANDS = -2607.02442000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43377556 eV
energy without entropy = -444.43057198 energy(sigma->0) = -444.43270770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1661781E-02 (-0.4463376E-03)
number of electron 325.9999864 magnetization
augmentation part 9.1746579 magnetization
Broyden mixing:
rms(total) = 0.29754E-01 rms(broyden)= 0.29398E-01
rms(prec ) = 0.33343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.6107 2.6107 2.5516 1.2102 1.2102 0.9077 0.9077 0.8652 0.8652 0.7450
0.7450 0.5056 0.4509 0.2584 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37478.89657553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48736842
PAW double counting = 34795.68125801 -34126.19601130
entropy T*S EENTRO = -0.01713656
eigenvalues EBANDS = -2607.57216326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43211378 eV
energy without entropy = -444.41497722 energy(sigma->0) = -444.42640159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2364301E-02 (-0.3826689E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1898498 magnetization
Broyden mixing:
rms(total) = 0.90134E-02 rms(broyden)= 0.86836E-02
rms(prec ) = 0.10477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
3.0418 2.5828 2.5828 1.2834 1.2834 0.9271 0.9271 0.8994 0.8318 0.8318
0.7420 0.7420 0.5066 0.4508 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37478.77609613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49247736
PAW double counting = 34807.14057138 -34137.65768644
entropy T*S EENTRO = -0.01653718
eigenvalues EBANDS = -2607.69835351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43447808 eV
energy without entropy = -444.41794090 energy(sigma->0) = -444.42896569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2672955E-02 (-0.1426269E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1953347 magnetization
Broyden mixing:
rms(total) = 0.23458E-01 rms(broyden)= 0.23382E-01
rms(prec ) = 0.26322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
3.1971 2.2322 2.2322 1.5642 1.5642 0.9114 0.9114 0.9537 0.8660 0.8765
0.8765 0.7787 0.7787 0.5057 0.4508 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37478.25446141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49998328
PAW double counting = 34800.24968400 -34130.76145349
entropy T*S EENTRO = -0.02048814
eigenvalues EBANDS = -2608.23156171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43715104 eV
energy without entropy = -444.41666290 energy(sigma->0) = -444.43032166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4027784E-03 (-0.3167626E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1930486 magnetization
Broyden mixing:
rms(total) = 0.18563E-01 rms(broyden)= 0.18560E-01
rms(prec ) = 0.20463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
3.3749 2.2184 2.2184 1.7575 1.7575 0.9200 0.9200 1.0943 1.0943 0.9014
0.9014 0.8413 0.7539 0.7539 0.5063 0.4508 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37477.91672865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49873724
PAW double counting = 34796.24473212 -34126.75719026
entropy T*S EENTRO = -0.01970935
eigenvalues EBANDS = -2608.56854135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43755381 eV
energy without entropy = -444.41784446 energy(sigma->0) = -444.43098403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1042232E-02 (-0.4932754E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1924350 magnetization
Broyden mixing:
rms(total) = 0.86743E-02 rms(broyden)= 0.83831E-02
rms(prec ) = 0.94887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
3.9388 2.8266 2.1741 2.1741 1.3792 1.3792 0.9157 0.9157 0.9788 0.9788
0.9005 0.8050 0.8050 0.7541 0.7541 0.5064 0.4508 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37477.56744781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49894934
PAW double counting = 34800.57027967 -34131.08591054
entropy T*S EENTRO = -0.01381340
eigenvalues EBANDS = -2608.92179974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43859605 eV
energy without entropy = -444.42478265 energy(sigma->0) = -444.43399158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.7699725E-03 (-0.1385400E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1918386 magnetization
Broyden mixing:
rms(total) = 0.77398E-02 rms(broyden)= 0.77215E-02
rms(prec ) = 0.84816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
4.9747 2.7762 2.2649 2.2649 1.4423 1.4423 0.9272 0.9272 0.9576 0.9576
0.8785 0.8785 0.8057 0.8057 0.7391 0.7391 0.5063 0.4508 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37477.17763428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49272920
PAW double counting = 34798.60636494 -34129.12008241
entropy T*S EENTRO = -0.01372726
eigenvalues EBANDS = -2609.30816264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43936602 eV
energy without entropy = -444.42563876 energy(sigma->0) = -444.43479027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2782849E-03 (-0.1160674E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1926681 magnetization
Broyden mixing:
rms(total) = 0.77712E-02 rms(broyden)= 0.77159E-02
rms(prec ) = 0.88856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
5.2711 2.8566 2.2874 2.2874 1.4015 1.4015 1.0125 1.0125 0.9178 0.9178
0.9699 0.8231 0.8231 0.7494 0.7494 0.7959 0.7959 0.5063 0.4508 0.2582
0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37476.94236293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49066440
PAW double counting = 34796.15581830 -34126.66854114
entropy T*S EENTRO = -0.01644304
eigenvalues EBANDS = -2609.53992633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43964430 eV
energy without entropy = -444.42320127 energy(sigma->0) = -444.43416329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1045082E-03 (-0.6259652E-05)
number of electron 325.9999864 magnetization
augmentation part 9.1907766 magnetization
Broyden mixing:
rms(total) = 0.36750E-02 rms(broyden)= 0.36636E-02
rms(prec ) = 0.41358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
5.5961 2.8750 2.4219 2.1420 2.1420 1.1441 1.1441 0.9347 0.9347 1.0290
1.0290 0.9816 0.8585 0.8585 0.8364 0.8364 0.7553 0.7553 0.5063 0.4508
0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37476.80653407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49098586
PAW double counting = 34797.01446395 -34127.52884387
entropy T*S EENTRO = -0.01588868
eigenvalues EBANDS = -2609.67507844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43974881 eV
energy without entropy = -444.42386013 energy(sigma->0) = -444.43445258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1150256E-03 (-0.7206601E-05)
number of electron 325.9999864 magnetization
augmentation part 9.1888837 magnetization
Broyden mixing:
rms(total) = 0.21464E-02 rms(broyden)= 0.20839E-02
rms(prec ) = 0.23210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
6.5309 2.6989 2.6989 2.2944 2.2944 1.2637 1.2637 1.0011 1.0011 0.9473
0.9473 0.9725 0.9725 0.8388 0.8388 0.7560 0.7560 0.8201 0.8201 0.5063
0.4508 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37476.70012410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49207536
PAW double counting = 34799.68161101 -34130.19826762
entropy T*S EENTRO = -0.01476106
eigenvalues EBANDS = -2609.78154386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43986384 eV
energy without entropy = -444.42510278 energy(sigma->0) = -444.43494348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.6903067E-04 (-0.1487166E-05)
number of electron 325.9999864 magnetization
augmentation part 9.1893178 magnetization
Broyden mixing:
rms(total) = 0.55056E-03 rms(broyden)= 0.54133E-03
rms(prec ) = 0.59683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
6.8080 3.2634 2.4564 2.1632 2.1632 1.4709 1.4709 1.0220 1.0220 0.9411
0.9411 1.0628 1.0628 0.8383 0.8383 0.8752 0.7489 0.7489 0.7646 0.7646
0.5063 0.4508 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37476.62611085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49088141
PAW double counting = 34799.21624553 -34129.73221405
entropy T*S EENTRO = -0.01520071
eigenvalues EBANDS = -2609.85468064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43993287 eV
energy without entropy = -444.42473216 energy(sigma->0) = -444.43486597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2435734E-04 (-0.3282212E-06)
number of electron 325.9999864 magnetization
augmentation part 9.1893808 magnetization
Broyden mixing:
rms(total) = 0.30855E-03 rms(broyden)= 0.30758E-03
rms(prec ) = 0.34348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
7.1236 3.2230 2.4501 2.4501 2.4614 1.3270 1.3270 1.1960 1.1960 0.9952
0.9952 0.9411 0.9411 0.8583 0.8583 0.8666 0.8666 0.8303 0.8303 0.7502
0.7502 0.5063 0.4508 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37476.59103595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49026602
PAW double counting = 34798.99824612 -34129.51368091
entropy T*S EENTRO = -0.01521820
eigenvalues EBANDS = -2609.88968075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43995723 eV
energy without entropy = -444.42473902 energy(sigma->0) = -444.43488449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9477568E-05 (-0.1495347E-06)
number of electron 325.9999864 magnetization
augmentation part 9.1893808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22800.19927223
-Hartree energ DENC = -37476.57693864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49017876
PAW double counting = 34798.85721778 -34129.37258745
entropy T*S EENTRO = -0.01536205
eigenvalues EBANDS = -2609.90362154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43996670 eV
energy without entropy = -444.42460465 energy(sigma->0) = -444.43484602
--------------------------------------------------------------------------------------------------------
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 -89.8547 2 -89.8840 3 -89.8506 4 -89.8638 5 -89.9957
6 -90.0010 7 -89.7338 8 -90.1888 9 -89.7287 10 -90.1812
11 -90.6289 12 -89.8224 13 -89.8655 14 -89.8321 15 -89.9011
16 -89.9909 17 -89.9625 18 -89.8348 19 -90.1832 20 -89.8386
21 -90.1894 22 -89.8468 23 -89.8999 24 -89.8508 25 -89.8583
26 -90.1108 27 -89.9926 28 -89.7021 29 -90.1913 30 -89.7211
31 -90.1807 32 -89.8321 33 -89.8634 34 -89.8307 35 -89.9048
36 -89.9305 37 -90.1160 38 -89.8502 39 -90.1754 40 -89.8710
41 -90.1890 42 -90.6561 43 -76.7083 44 -76.8079 45 -76.9634
46 -76.9685 47 -76.7297 48 -76.5116 49 -76.9643 50 -76.9657
51 -76.5282 52 -76.7480 53 -76.9592 54 -76.9659 55 -76.7933
56 -76.7251 57 -76.9707 58 -76.9595 59 -39.9962 60 -40.2714
61 -40.3019 62 -39.9376 63 -40.3511 64 -40.3009 65 -40.2737
66 -40.3272 67 -39.8923 68 -40.2774 69 -40.2987 70 -39.9409
71 -40.2985 72 -40.2673 73 -37.9077 74 -69.1085 75 -80.8716
76 -80.5566 77 -80.5365 78 -80.9623 79 -77.4303 80 -78.3997
E-fermi : -0.8765 XC(G=0): -5.5347 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2686 2.00000
2 -25.1724 2.00000
3 -24.6249 2.00000
4 -24.5584 2.00000
5 -22.0229 2.00000
6 -21.7039 2.00000
7 -21.6606 2.00000
8 -21.5862 2.00000
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10 -21.1734 2.00000
11 -21.1704 2.00000
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15 -20.9867 2.00000
16 -20.8596 2.00000
17 -20.7828 2.00000
18 -20.7506 2.00000
19 -20.7347 2.00000
20 -20.6996 2.00000
21 -20.6737 2.00000
22 -20.4291 2.00000
23 -15.8296 2.00000
24 -12.3648 2.00000
25 -11.6824 2.00000
26 -11.3657 2.00000
27 -11.2937 2.00000
28 -10.9459 2.00000
29 -10.9332 2.00000
30 -10.7393 2.00000
31 -10.6352 2.00000
32 -10.4449 2.00000
33 -10.4117 2.00000
34 -10.3130 2.00000
35 -10.3007 2.00000
36 -10.2143 2.00000
37 -10.1875 2.00000
38 -10.0746 2.00000
39 -10.0558 2.00000
40 -10.0339 2.00000
41 -9.7369 2.00000
42 -9.6752 2.00000
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44 -9.6206 2.00000
45 -9.4862 2.00000
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48 -9.1551 2.00000
49 -9.0761 2.00000
50 -8.8827 2.00000
51 -8.8454 2.00000
52 -8.7171 2.00000
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54 -8.4734 2.00000
55 -8.3514 2.00000
56 -8.1464 2.00000
57 -8.0907 2.00000
58 -7.9877 2.00000
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60 -7.7992 2.00000
61 -7.6811 2.00000
62 -7.6305 2.00000
63 -7.5882 2.00000
64 -7.5024 2.00000
65 -7.1557 2.00000
66 -7.1008 2.00000
67 -7.0401 2.00000
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69 -6.9621 2.00000
70 -6.9229 2.00000
71 -6.8948 2.00000
72 -6.8643 2.00000
73 -6.8136 2.00000
74 -6.7599 2.00000
75 -6.6728 2.00000
76 -6.5534 2.00000
77 -6.4133 2.00000
78 -6.3199 2.00000
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80 -6.2266 2.00000
81 -6.0168 2.00000
82 -5.8797 2.00000
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84 -5.7999 2.00000
85 -5.7222 2.00000
86 -5.7059 2.00000
87 -5.6866 2.00000
88 -5.6538 2.00000
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90 -5.5584 2.00000
91 -5.3903 2.00000
92 -5.3729 2.00000
93 -5.2382 2.00000
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95 -5.1063 2.00000
96 -5.0179 2.00000
97 -4.9881 2.00000
98 -4.9875 2.00000
99 -4.9668 2.00000
100 -4.9198 2.00000
101 -4.8336 2.00000
102 -4.7910 2.00000
103 -4.7472 2.00000
104 -4.7081 2.00000
105 -4.6879 2.00000
106 -4.6469 2.00000
107 -4.6283 2.00000
108 -4.5864 2.00000
109 -4.5496 2.00000
110 -4.5388 2.00000
111 -4.4957 2.00000
112 -4.4472 2.00000
113 -4.4272 2.00000
114 -4.4089 2.00000
115 -4.3734 2.00000
116 -4.2713 2.00000
117 -4.2103 2.00000
118 -4.1566 2.00000
119 -4.1266 2.00000
120 -4.1074 2.00000
121 -4.0803 2.00000
122 -4.0444 2.00000
123 -3.9848 2.00000
124 -3.7673 2.00000
125 -3.7345 2.00000
126 -3.7296 2.00000
127 -3.7107 2.00000
128 -3.6139 2.00000
129 -3.5430 2.00000
130 -3.5054 2.00000
131 -3.4961 2.00000
132 -3.4516 2.00000
133 -3.4460 2.00000
134 -3.1991 2.00000
135 -3.1593 2.00000
136 -2.6610 2.00000
137 -2.6419 2.00000
138 -2.6162 2.00000
139 -2.5574 2.00000
140 -2.4665 2.00000
141 -2.3457 2.00000
142 -2.3335 2.00000
143 -2.3304 2.00000
144 -2.3145 2.00000
145 -2.2986 2.00000
146 -2.2474 2.00000
147 -2.2468 2.00000
148 -2.2230 2.00000
149 -2.2049 2.00000
150 -2.1742 2.00000
151 -2.1277 2.00000
152 -2.0480 2.00000
153 -1.9715 2.00000
154 -1.9507 2.00000
155 -1.8148 2.00000
156 -1.7625 2.00000
157 -1.6481 2.00000
158 -1.6362 2.00000
159 -1.4426 2.00047
160 -1.2025 2.04334
161 -1.0575 2.02452
162 -0.9733 1.72244
163 -0.8215 0.55359
164 -0.6583 -0.06437
165 0.3043 -0.00000
166 0.6265 -0.00000
167 0.6335 -0.00000
168 0.6948 -0.00000
169 0.6973 -0.00000
170 0.7025 -0.00000
171 0.8805 -0.00000
172 0.9076 -0.00000
173 0.9489 -0.00000
174 0.9874 -0.00000
175 1.0443 -0.00000
176 1.1991 -0.00000
177 1.2150 -0.00000
178 1.3667 -0.00000
179 1.5547 -0.00000
180 1.5781 -0.00000
181 1.6984 -0.00000
182 1.6997 -0.00000
183 2.0616 -0.00000
184 2.0745 -0.00000
185 2.1352 -0.00000
186 2.2131 -0.00000
187 2.2326 -0.00000
188 2.2701 -0.00000
189 2.4005 -0.00000
190 2.4332 -0.00000
191 2.4532 -0.00000
192 2.4812 -0.00000
193 2.5031 -0.00000
194 2.5356 -0.00000
195 2.5439 -0.00000
196 2.8022 -0.00000
197 2.8068 -0.00000
198 2.8710 -0.00000
199 2.9773 -0.00000
200 3.1402 -0.00000
201 3.1587 -0.00000
202 3.1689 -0.00000
203 3.1904 -0.00000
204 3.1947 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2667 2.00000
2 -25.1730 2.00000
3 -24.6242 2.00000
4 -24.5579 2.00000
5 -22.0222 2.00000
6 -21.5474 2.00000
7 -21.5447 2.00000
8 -21.5144 2.00000
9 -21.5116 2.00000
10 -21.4336 2.00000
11 -21.3891 2.00000
12 -21.1181 2.00000
13 -20.8551 2.00000
14 -20.8531 2.00000
15 -20.8383 2.00000
16 -20.8188 2.00000
17 -20.8151 2.00000
18 -20.8125 2.00000
19 -20.7393 2.00000
20 -20.7004 2.00000
21 -20.6121 2.00000
22 -20.5649 2.00000
23 -15.8289 2.00000
24 -11.8369 2.00000
25 -11.8307 2.00000
26 -11.2078 2.00000
27 -11.1960 2.00000
28 -10.9898 2.00000
29 -10.9400 2.00000
30 -10.8343 2.00000
31 -10.8249 2.00000
32 -10.7544 2.00000
33 -10.6269 2.00000
34 -10.5496 2.00000
35 -10.5134 2.00000
36 -10.3625 2.00000
37 -10.3035 2.00000
38 -10.2941 2.00000
39 -10.2429 2.00000
40 -9.7746 2.00000
41 -9.7249 2.00000
42 -9.6797 2.00000
43 -9.5868 2.00000
44 -9.5531 2.00000
45 -9.4531 2.00000
46 -9.3906 2.00000
47 -9.3871 2.00000
48 -9.3451 2.00000
49 -9.3041 2.00000
50 -8.7207 2.00000
51 -8.6758 2.00000
52 -8.6526 2.00000
53 -8.4624 2.00000
54 -8.4599 2.00000
55 -8.3627 2.00000
56 -8.2787 2.00000
57 -8.0614 2.00000
58 -7.9847 2.00000
59 -7.8064 2.00000
60 -7.5460 2.00000
61 -7.5296 2.00000
62 -7.4960 2.00000
63 -7.4436 2.00000
64 -7.3633 2.00000
65 -7.2749 2.00000
66 -7.1839 2.00000
67 -6.9630 2.00000
68 -6.9273 2.00000
69 -6.8624 2.00000
70 -6.8259 2.00000
71 -6.6751 2.00000
72 -6.6339 2.00000
73 -6.5125 2.00000
74 -6.3752 2.00000
75 -6.2878 2.00000
76 -6.0854 2.00000
77 -6.0413 2.00000
78 -5.9912 2.00000
79 -5.9502 2.00000
80 -5.8959 2.00000
81 -5.8887 2.00000
82 -5.8339 2.00000
83 -5.7907 2.00000
84 -5.7203 2.00000
85 -5.6612 2.00000
86 -5.6384 2.00000
87 -5.5396 2.00000
88 -5.4543 2.00000
89 -5.4322 2.00000
90 -5.4156 2.00000
91 -5.3681 2.00000
92 -5.3506 2.00000
93 -5.3027 2.00000
94 -5.2679 2.00000
95 -5.1979 2.00000
96 -5.1596 2.00000
97 -5.0439 2.00000
98 -5.0203 2.00000
99 -4.9915 2.00000
100 -4.9743 2.00000
101 -4.9461 2.00000
102 -4.9065 2.00000
103 -4.8892 2.00000
104 -4.8668 2.00000
105 -4.8464 2.00000
106 -4.7118 2.00000
107 -4.6912 2.00000
108 -4.6631 2.00000
109 -4.5812 2.00000
110 -4.5623 2.00000
111 -4.5107 2.00000
112 -4.4878 2.00000
113 -4.4739 2.00000
114 -4.3663 2.00000
115 -4.3358 2.00000
116 -4.3116 2.00000
117 -4.2886 2.00000
118 -4.2306 2.00000
119 -4.2006 2.00000
120 -4.0936 2.00000
121 -4.0698 2.00000
122 -4.0460 2.00000
123 -3.9802 2.00000
124 -3.9495 2.00000
125 -3.9068 2.00000
126 -3.8516 2.00000
127 -3.8337 2.00000
128 -3.8061 2.00000
129 -3.6896 2.00000
130 -3.6493 2.00000
131 -3.4684 2.00000
132 -3.4144 2.00000
133 -3.3627 2.00000
134 -3.3422 2.00000
135 -3.2593 2.00000
136 -3.2562 2.00000
137 -3.1060 2.00000
138 -3.0896 2.00000
139 -3.0812 2.00000
140 -3.0333 2.00000
141 -2.9069 2.00000
142 -2.8801 2.00000
143 -2.6988 2.00000
144 -2.6435 2.00000
145 -2.5911 2.00000
146 -2.3499 2.00000
147 -2.3310 2.00000
148 -2.3226 2.00000
149 -2.2301 2.00000
150 -2.2198 2.00000
151 -2.1940 2.00000
152 -2.1707 2.00000
153 -2.1574 2.00000
154 -2.0418 2.00000
155 -2.0318 2.00000
156 -1.9340 2.00000
157 -1.9224 2.00000
158 -1.8608 2.00000
159 -1.8480 2.00000
160 -1.7146 2.00000
161 -1.6985 2.00000
162 -1.6347 2.00000
163 -1.0549 2.02000
164 -0.8271 0.59563
165 0.3677 -0.00000
166 0.3870 -0.00000
167 0.8429 -0.00000
168 0.8449 -0.00000
169 1.5462 -0.00000
170 1.5615 -0.00000
171 1.6061 -0.00000
172 1.6161 -0.00000
173 1.6292 -0.00000
174 1.6495 -0.00000
175 1.7768 -0.00000
176 1.7864 -0.00000
177 1.9794 -0.00000
178 1.9956 -0.00000
179 2.1923 -0.00000
180 2.1970 -0.00000
181 2.2441 -0.00000
182 2.2533 -0.00000
183 2.3611 -0.00000
184 2.3680 -0.00000
185 2.3738 -0.00000
186 2.3858 -0.00000
187 2.4028 -0.00000
188 2.4184 -0.00000
189 2.5931 -0.00000
190 2.6068 -0.00000
191 2.6263 -0.00000
192 2.6389 -0.00000
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194 2.8265 -0.00000
195 3.3265 -0.00000
196 3.3329 -0.00000
197 3.4137 -0.00000
198 3.4153 -0.00000
199 3.4905 -0.00000
200 3.4970 -0.00000
201 3.5184 -0.00000
202 3.5217 -0.00000
203 3.6146 -0.00000
204 3.6609 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2680 2.00000
2 -25.1718 2.00000
3 -24.6245 2.00000
4 -24.5581 2.00000
5 -22.0224 2.00000
6 -21.6870 2.00000
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10 -21.1728 2.00000
11 -21.1709 2.00000
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14 -21.0050 2.00000
15 -20.9866 2.00000
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18 -20.7486 2.00000
19 -20.7126 2.00000
20 -20.6942 2.00000
21 -20.6940 2.00000
22 -20.4311 2.00000
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25 -12.0859 2.00000
26 -11.4741 2.00000
27 -11.4295 2.00000
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35 -10.1858 2.00000
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37 -10.1491 2.00000
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85 -5.6888 2.00000
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95 -5.3270 2.00000
96 -5.2680 2.00000
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99 -4.9939 2.00000
100 -4.9628 2.00000
101 -4.9240 2.00000
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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 28799.58525-34241.97983 28242.52822 76.26038 -32.36143 -61.25864
Hartree 33206.58729-27950.76761 32220.60447 47.36821 -19.13356 -45.93306
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Kinetic 4565.15286 4532.01677 4517.04161 0.16497 12.73230 1.07974
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Total -3.7489350 -18.8973146 -19.2394460 -1.9923309 2.2975616 -1.5972045
in kB -2.8557782 -14.3951654 -14.6557864 -1.5176724 1.7501841 -1.2166820
external PRESSURE = -10.6355767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.642E+03 -.565E+02 0.237E+02 0.209E+02 0.622E+01 -.360E-04 0.247E-02 -.533E-03
0.262E+02 0.624E+03 -.500E+02 -.500E+02 -.645E+03 0.565E+02 0.238E+02 0.210E+02 -.647E+01 -.518E-04 0.128E-02 -.288E-03
-.444E+02 -.452E+03 0.723E+01 0.667E+02 0.473E+03 -.136E+02 -.222E+02 -.213E+02 0.637E+01 0.770E-04 -.446E-02 0.867E-03
0.339E+01 -.201E+03 -.168E+02 -.509E+01 0.196E+03 0.548E+00 0.162E+01 0.487E+01 0.161E+02 0.209E-02 -.855E-02 0.259E-02
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.639E+01 -.587E-04 0.127E-02 0.270E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.603E+01 -.721E-04 0.238E-02 0.539E-03
0.399E+02 -.848E+02 0.314E+02 -.450E+02 0.858E+02 -.358E+02 0.509E+01 -.871E+00 0.448E+01 0.496E-04 -.768E-03 0.193E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.838E+00 -.467E+01 -.256E-05 0.426E-03 -.256E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 -.958E-05 0.214E-03 -.141E-04
0.422E+02 -.861E+02 -.279E+02 -.473E+02 0.872E+02 0.323E+02 0.515E+01 -.112E+01 -.439E+01 0.299E-04 -.740E-03 0.128E-03
0.480E+02 -.116E+03 -.924E+01 -.540E+02 0.121E+03 0.782E+01 0.604E+01 -.526E+01 0.145E+01 -.181E-03 -.728E-03 0.115E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.873E+00 -.470E+01 -.276E-04 0.215E-03 -.404E-05
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.877E+00 0.466E+01 -.170E-04 0.421E-03 0.426E-04
-.319E+02 -.122E+03 0.279E+02 0.370E+02 0.128E+03 -.286E+02 -.509E+01 -.624E+01 0.672E+00 -.984E-05 -.110E-02 -.278E-03
0.374E+02 -.825E+02 0.296E+02 -.425E+02 0.834E+02 -.339E+02 0.512E+01 -.947E+00 0.434E+01 0.749E-04 -.767E-03 0.173E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.111E+03 0.355E+02 -.528E+01 0.870E+00 -.467E+01 -.341E-04 0.419E-03 -.495E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.869E+00 0.470E+01 -.156E-04 0.213E-03 -.133E-04
0.352E+02 -.849E+02 -.326E+02 -.402E+02 0.859E+02 0.371E+02 0.506E+01 -.953E+00 -.441E+01 0.672E-04 -.748E-03 0.104E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.868E+00 -.470E+01 -.149E-04 0.210E-03 0.576E-05
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.855E+00 0.466E+01 -.516E-04 0.420E-03 0.657E-04
0.104E+02 -.485E+02 -.667E+01 -.939E+01 0.411E+02 0.489E+01 -.105E+01 0.754E+01 0.174E+01 -.145E-02 0.336E-02 0.175E-02
0.230E+02 -.472E+03 -.350E+02 -.269E+02 0.483E+03 0.385E+02 0.429E+01 -.105E+02 -.399E+01 -.500E-02 -.403E-02 0.480E-02
-.216E+03 -.754E+03 -.759E+02 0.259E+03 0.768E+03 0.697E+02 -.425E+02 -.143E+02 0.621E+01 0.466E-02 -.391E-02 0.298E-02
-.505E+01 -.759E+03 0.353E+03 0.115E+02 0.778E+03 -.399E+03 -.629E+01 -.190E+02 0.453E+02 -.339E-02 -.556E-02 -.602E-02
0.512E+02 -.780E+03 -.333E+03 -.618E+02 0.796E+03 0.377E+03 0.105E+02 -.164E+02 -.438E+02 0.845E-03 -.192E-02 0.515E-02
0.200E+03 -.744E+03 0.384E+02 -.240E+03 0.755E+03 -.306E+02 0.402E+02 -.114E+02 -.768E+01 -.417E-02 -.352E-02 -.219E-02
0.926E+02 -.865E+03 -.127E+03 -.981E+02 0.914E+03 0.136E+03 0.481E+01 -.480E+02 -.826E+01 -.423E-02 0.773E-02 0.527E-02
-.178E+03 -.836E+03 0.229E+03 0.182E+03 0.844E+03 -.233E+03 -.396E+01 -.994E+01 0.473E+01 0.258E-02 0.974E-02 -.405E-02
-----------------------------------------------------------------------------------------------
-.766E+02 0.515E+02 0.203E+02 0.171E-12 0.125E-11 0.142E-12 0.766E+02 -.514E+02 -.203E+02 -.115E-01 -.685E-01 0.967E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50171 7.77890 0.68275 -0.008062 0.030710 0.008242
6.50301 9.75846 4.82231 -0.002849 -0.012958 -0.015357
0.75435 7.77612 2.09392 -0.005966 0.017315 -0.004878
0.75495 9.70911 3.44690 -0.024041 -0.015289 0.000787
6.56298 13.70342 4.73406 -0.036353 -0.045332 -0.020365
0.78484 13.60793 3.32334 0.113840 0.022056 0.112966
6.51492 11.62463 0.69665 -0.011877 -0.058894 0.005127
6.47710 5.80700 4.79228 -0.000607 -0.006105 -0.005416
0.75973 11.61084 2.08731 0.026901 -0.033714 0.001300
0.72878 5.78798 3.40268 0.001800 0.001018 0.004489
2.59567 16.66344 5.64992 -0.245974 0.155347 -0.262980
6.50521 7.79239 6.11800 0.000653 0.014533 0.006365
6.50877 9.72355 10.17605 -0.010327 -0.052220 -0.009792
0.75926 7.80804 7.51965 -0.008646 -0.021353 -0.030207
0.76150 9.78811 8.79996 -0.009069 -0.028637 0.035088
6.52415 13.62185 10.28772 -0.039432 0.040562 -0.054544
0.77847 13.71704 8.93878 0.057445 -0.071814 -0.049620
6.51374 11.75271 6.10088 -0.008262 -0.004847 -0.018019
6.47642 5.78540 10.21526 -0.001130 0.017080 -0.000018
0.75943 11.77895 7.51173 -0.018382 0.071835 0.082726
0.73012 5.81050 8.82887 -0.000450 -0.012056 0.014197
2.66870 7.77456 0.68234 0.008755 0.013943 0.017473
2.67235 9.76211 4.81989 0.004134 -0.040790 -0.070338
4.58428 7.77801 2.09421 0.005947 0.024451 -0.006675
4.58895 9.71424 3.44478 0.025911 -0.025395 0.002135
2.70810 13.67454 4.70337 0.049871 -0.186674 -0.088976
4.65347 13.62834 3.34055 -0.127739 0.054163 0.085520
2.68667 11.59977 0.72514 0.010896 0.007405 -0.020008
2.64496 5.80658 4.79082 0.004729 -0.010957 -0.010062
4.61326 11.62233 2.09379 -0.037101 -0.006231 0.052217
4.56082 5.78880 3.40321 0.006515 0.011185 -0.000198
2.67183 7.79599 6.11201 -0.003529 -0.026959 0.031345
2.67457 9.71480 10.17880 0.011218 -0.000095 0.006720
4.58639 7.79904 7.51575 0.010911 -0.006683 -0.020315
4.59047 9.77290 8.80151 0.015158 -0.021829 0.044919
2.68683 13.59150 10.32250 -0.002844 0.046141 -0.098632
4.58782 13.67756 8.93013 -0.063884 -0.031611 -0.005797
2.67286 11.74008 6.10800 0.012749 0.145759 -0.047750
2.64432 5.78433 10.21656 0.004199 -0.005645 -0.003037
4.59247 11.75474 7.50344 0.030580 0.084850 0.048640
4.55984 5.80645 8.82884 0.001670 -0.016531 0.014013
4.62560 16.71127 7.99480 0.400030 0.171214 0.284375
2.69418 15.02665 5.63819 0.153472 0.042918 0.006441
0.85065 14.93613 2.29621 -0.034542 -0.004488 -0.020671
2.56057 4.50853 5.86478 -0.005865 0.005831 0.004448
0.64227 4.47968 2.34068 0.002044 0.006400 0.004567
2.78036 14.91415 0.51595 -0.005489 0.000835 0.034610
0.94884 15.15756 8.15077 -0.073583 0.111527 -0.013474
2.55920 4.47952 0.44525 -0.001425 0.000212 -0.004288
0.64509 4.52156 7.74407 -0.004665 0.004712 -0.001884
6.55070 15.03115 5.71533 -0.040817 0.024115 0.009274
4.70816 14.94240 2.29534 0.004389 -0.013681 -0.015329
6.39097 4.50989 5.86736 -0.000346 0.002744 -0.001476
4.47610 4.48111 2.34032 0.001137 0.010054 0.006889
6.60353 14.94427 0.48473 -0.007541 0.001363 0.027682
4.55295 15.07281 8.05452 -0.086609 0.088820 -0.134970
6.39091 4.48051 0.44427 0.004385 0.014379 -0.009176
4.47615 4.51582 7.74591 -0.003418 0.005062 0.000594
0.08581 15.02893 1.64175 -0.003411 0.043997 -0.010573
7.15137 4.42352 6.51882 0.006478 -0.002682 0.003459
1.40076 4.38755 1.68926 0.004186 -0.000415 0.001153
2.00831 15.04235 1.15459 0.022677 -0.004258 -0.010024
0.19984 15.76786 7.98917 0.031086 -0.070592 0.026426
7.14951 4.38982 1.09609 -0.000085 -0.000763 -0.001935
1.40625 4.42945 7.09425 0.006771 0.002238 -0.000545
7.18484 15.77169 5.60846 -0.001028 0.006607 -0.022083
3.93068 15.04615 1.65435 0.027153 -0.007316 0.036428
3.32063 4.41782 6.51576 0.006186 0.005720 0.001713
5.23431 4.39114 1.68810 0.000261 -0.003101 0.002093
5.83586 15.04949 1.13612 0.007907 0.022261 0.003352
3.31773 4.38958 1.09703 0.002185 -0.001529 -0.001443
5.23706 4.42685 7.09509 0.004455 -0.000041 0.001566
3.32207 18.92915 7.10845 -0.035404 0.130897 -0.047016
3.61466 17.37498 6.79922 0.351490 -0.056943 -0.495127
6.17480 17.08508 7.79968 -0.009116 -0.030918 -0.041989
2.78256 17.19705 4.17110 0.151906 -0.056768 -0.241356
4.27365 17.21821 9.47451 -0.075931 -0.001832 -0.326137
1.02090 16.93138 5.91994 0.062990 0.111336 0.147108
3.19624 19.85175 7.31234 -0.719895 1.063886 0.933467
4.49197 18.79067 5.65753 0.120624 -1.637531 0.132563
-----------------------------------------------------------------------------------
total drift: 0.013707 0.039651 -0.030002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4399667035 eV
energy without entropy= -444.4246046539 energy(sigma->0) = -444.43484602
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.922 0.056 1.703
2 0.723 0.925 0.061 1.709
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.166 1.795
6 0.710 0.927 0.153 1.790
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.060 1.727
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.482 2.059
12 0.725 0.925 0.057 1.707
13 0.723 0.929 0.062 1.714
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.153 1.791
17 0.705 0.923 0.166 1.794
18 0.725 0.920 0.056 1.702
19 0.706 0.916 0.149 1.771
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.927 0.061 1.711
24 0.725 0.923 0.056 1.704
25 0.723 0.930 0.062 1.715
26 0.705 0.913 0.168 1.786
27 0.711 0.919 0.151 1.781
28 0.726 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.939 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.153 1.791
37 0.704 0.914 0.167 1.785
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.623 0.943 0.476 2.043
43 1.238 2.971 0.005 4.214
44 1.248 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 4.193
48 1.245 2.942 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.969 0.005 4.211
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 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.008 0.001 0.149
74 1.000 2.075 0.007 3.082
75 1.473 3.752 0.005 5.230
76 1.475 3.752 0.006 5.233
77 1.475 3.745 0.006 5.226
78 1.472 3.755 0.005 5.232
79 1.470 3.764 0.008 5.241
80 1.499 3.571 0.001 5.070
--------------------------------------------------
tot 61.83 110.37 5.01 177.21
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 792.269
User time (sec): 790.341
System time (sec): 1.928
Elapsed time (sec): 792.335
Maximum memory used (kb): 1582604.
Average memory used (kb): N/A
Minor page faults: 184776
Major page faults: 0
Voluntary context switches: 8931