iterations/neb0_image05_iter61_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 21:50:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.38 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.67 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.460 0.063- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.459 0.191- 4 2.34 6 2.35 7 2.35 28 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.332 0.656 0.516- 76 1.58 78 1.61 43 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.852 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.106 0.541 0.827- 48 1.67 16 2.34 36 2.34 20 2.41
18 0.850 0.463 0.564- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 38 2.36 18 2.37 15 2.37 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.38 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.431- 43 1.68 6 2.35 27 2.36 38 2.38
27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 23 2.36 20 2.36 40 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.736- 77 1.59 75 1.60 56 1.62 74 1.76
43 0.345 0.592 0.515- 11 1.61 26 1.68
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.134 0.599 0.756- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.98 5 1.67
52 0.613 0.591 0.214- 67 1.02 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.595 0.741- 42 1.62 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.030 0.620 0.733- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.937 0.621 0.515- 51 0.98
67 0.513 0.593 0.153- 52 1.02
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.414 0.757 0.669- 79 0.95
74 0.488 0.686 0.612- 80 1.44 42 1.76 11 1.76
75 0.805 0.677 0.717- 42 1.60
76 0.349 0.680 0.383- 11 1.58
77 0.537 0.686 0.859- 42 1.59
78 0.139 0.671 0.561- 11 1.61
79 0.409 0.794 0.686- 73 0.95
80 0.617 0.711 0.535- 74 1.44
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)
0.848844080 0.307583410 0.063431850
0.849314600 0.385206160 0.444360610
0.098786030 0.307387590 0.192784680
0.098524130 0.383655910 0.318077390
0.854956440 0.539883290 0.436689870
0.101065770 0.536748790 0.307326330
0.850165130 0.459504620 0.062820400
0.845174430 0.229645670 0.441990470
0.097950290 0.458544820 0.191075220
0.095068000 0.228934480 0.314229630
0.331707420 0.655654140 0.515877050
0.849304190 0.307911410 0.565104460
0.849654610 0.384110080 0.938275670
0.099461320 0.308830730 0.693599250
0.099521070 0.386881640 0.812517960
0.852260970 0.538613530 0.946618230
0.105968270 0.541136140 0.826922990
0.850321610 0.463463690 0.564017240
0.845134080 0.228911430 0.942425810
0.098962250 0.465344660 0.693306780
0.095384060 0.229929950 0.814982510
0.348760480 0.307426810 0.063433950
0.348880830 0.385192690 0.443527720
0.598792590 0.307667080 0.193029670
0.599771430 0.384039010 0.318404730
0.352849740 0.536780630 0.430592440
0.607404780 0.537529550 0.308646690
0.351261150 0.457913400 0.068309870
0.345032480 0.229652450 0.441868110
0.603272540 0.458880290 0.191594210
0.595066010 0.229088400 0.314359390
0.348707090 0.307983560 0.564350190
0.349115390 0.383904720 0.938770150
0.598622450 0.308345480 0.692922720
0.599239390 0.386153120 0.812935520
0.353975480 0.536269920 0.952702960
0.599468690 0.539127890 0.824140490
0.348329310 0.462511550 0.565090330
0.345156910 0.228852680 0.942575960
0.599561500 0.464191990 0.691901670
0.595007210 0.229678940 0.814905500
0.606240450 0.658737930 0.736335660
0.345336430 0.592302060 0.515360420
0.110415320 0.590017310 0.213396870
0.334491480 0.178193800 0.540790840
0.084221310 0.177114890 0.216236260
0.364031730 0.589201130 0.047118040
0.133643760 0.599357330 0.756470630
0.334371000 0.177159690 0.040857450
0.084628530 0.178894180 0.714811340
0.850539820 0.593102240 0.528369210
0.612767100 0.590584100 0.214169780
0.834395060 0.178232070 0.541060300
0.584462500 0.177314450 0.216227980
0.860121270 0.590703550 0.043779440
0.590938140 0.595127510 0.741313720
0.834324770 0.177194650 0.040698520
0.584492520 0.178576530 0.714967170
0.011858730 0.593279500 0.151794540
0.933381790 0.175139830 0.601556730
0.182976100 0.173736770 0.155765080
0.263059840 0.593752860 0.106247330
0.030382570 0.619737180 0.732901550
0.933104690 0.173833200 0.101179020
0.183741110 0.175495770 0.654477130
0.936854390 0.621212190 0.514796760
0.512877780 0.593394550 0.152937390
0.433497170 0.174926150 0.601186050
0.683223560 0.173996670 0.155732930
0.761169100 0.593931820 0.105324240
0.433117960 0.173867440 0.101366930
0.683581850 0.175312970 0.654565350
0.413719700 0.757084500 0.669225300
0.488294470 0.685810380 0.612135600
0.804630380 0.676777640 0.716782670
0.348811610 0.680492980 0.382890610
0.537105270 0.686031690 0.858914590
0.138865060 0.671335210 0.561358960
0.409109440 0.793807480 0.686054860
0.617454610 0.710591780 0.534597370
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)
0.84884408 0.30758341 0.06343185
0.84931460 0.38520616 0.44436061
0.09878603 0.30738759 0.19278468
0.09852413 0.38365591 0.31807739
0.85495644 0.53988329 0.43668987
0.10106577 0.53674879 0.30732633
0.85016513 0.45950462 0.06282040
0.84517443 0.22964567 0.44199047
0.09795029 0.45854482 0.19107522
0.09506800 0.22893448 0.31422963
0.33170742 0.65565414 0.51587705
0.84930419 0.30791141 0.56510446
0.84965461 0.38411008 0.93827567
0.09946132 0.30883073 0.69359925
0.09952107 0.38688164 0.81251796
0.85226097 0.53861353 0.94661823
0.10596827 0.54113614 0.82692299
0.85032161 0.46346369 0.56401724
0.84513408 0.22891143 0.94242581
0.09896225 0.46534466 0.69330678
0.09538406 0.22992995 0.81498251
0.34876048 0.30742681 0.06343395
0.34888083 0.38519269 0.44352772
0.59879259 0.30766708 0.19302967
0.59977143 0.38403901 0.31840473
0.35284974 0.53678063 0.43059244
0.60740478 0.53752955 0.30864669
0.35126115 0.45791340 0.06830987
0.34503248 0.22965245 0.44186811
0.60327254 0.45888029 0.19159421
0.59506601 0.22908840 0.31435939
0.34870709 0.30798356 0.56435019
0.34911539 0.38390472 0.93877015
0.59862245 0.30834548 0.69292272
0.59923939 0.38615312 0.81293552
0.35397548 0.53626992 0.95270296
0.59946869 0.53912789 0.82414049
0.34832931 0.46251155 0.56509033
0.34515691 0.22885268 0.94257596
0.59956150 0.46419199 0.69190167
0.59500721 0.22967894 0.81490550
0.60624045 0.65873793 0.73633566
0.34533643 0.59230206 0.51536042
0.11041532 0.59001731 0.21339687
0.33449148 0.17819380 0.54079084
0.08422131 0.17711489 0.21623626
0.36403173 0.58920113 0.04711804
0.13364376 0.59935733 0.75647063
0.33437100 0.17715969 0.04085745
0.08462853 0.17889418 0.71481134
0.85053982 0.59310224 0.52836921
0.61276710 0.59058410 0.21416978
0.83439506 0.17823207 0.54106030
0.58446250 0.17731445 0.21622798
0.86012127 0.59070355 0.04377944
0.59093814 0.59512751 0.74131372
0.83432477 0.17719465 0.04069852
0.58449252 0.17857653 0.71496717
0.01185873 0.59327950 0.15179454
0.93338179 0.17513983 0.60155673
0.18297610 0.17373677 0.15576508
0.26305984 0.59375286 0.10624733
0.03038257 0.61973718 0.73290155
0.93310469 0.17383320 0.10117902
0.18374111 0.17549577 0.65447713
0.93685439 0.62121219 0.51479676
0.51287778 0.59339455 0.15293739
0.43349717 0.17492615 0.60118605
0.68322356 0.17399667 0.15573293
0.76116910 0.59393182 0.10532424
0.43311796 0.17386744 0.10136693
0.68358185 0.17531297 0.65456535
0.41371970 0.75708450 0.66922530
0.48829447 0.68581038 0.61213560
0.80463038 0.67677764 0.71678267
0.34881161 0.68049298 0.38289061
0.53710527 0.68603169 0.85891459
0.13886506 0.67133521 0.56135896
0.40910944 0.79380748 0.68605486
0.61745461 0.71059178 0.53459737
position of ions in cartesian coordinates (Angst):
6.50477707 7.78991896 0.68742745
6.50838271 9.75580825 4.81565146
0.75700723 7.78495958 2.08925770
0.75500026 9.71654631 3.44708738
6.55161670 13.67319218 4.73252166
0.77447710 13.59380721 3.33057534
6.51490041 11.63750591 0.68080101
6.47665617 5.81605217 4.78996564
0.75060287 11.61319782 2.07073184
0.72851559 5.79804043 3.40538820
2.54190713 16.60522788 5.59069372
6.50830294 7.79822595 6.12418396
6.51098824 9.72804871 10.16833739
0.76218204 7.82150883 7.51671541
0.76263991 9.79824179 8.80546839
6.53096104 13.64103398 10.25874788
0.81204545 13.70492211 8.96157944
6.51609953 11.73777411 6.11240147
6.47634697 5.79745666 10.21331353
0.75835762 11.78541193 7.51354583
0.73093759 5.82325190 8.83217736
2.67258643 7.78595288 0.68745021
2.67350869 9.75546711 4.80662522
4.58860750 7.79203800 2.09191272
4.59610845 9.72624878 3.45063484
2.70392284 13.59461359 4.66644223
4.65460357 13.61358089 3.34488443
2.69174932 11.59720635 0.74029182
2.64401840 5.81622388 4.78863959
4.62293780 11.62169400 2.07635627
4.56005034 5.80193864 3.40679444
2.67217730 7.80005324 6.11600974
2.67530615 9.72284772 10.17369620
4.58730370 7.80921930 7.50938368
4.59203137 9.77979115 8.80999359
2.71254950 13.58167925 10.32468968
4.59378852 13.65406077 8.93142477
2.66928234 11.71366002 6.12403083
2.64497192 5.79596874 10.21494075
4.59449973 11.75621918 7.49831829
4.55959975 5.81689477 8.83134278
4.64568119 16.68332856 7.97986099
2.64634760 15.00076043 5.58509487
0.84612364 14.94289640 2.31263736
2.56324166 4.51297182 5.86069094
0.64539632 4.48564713 2.34340857
2.78961155 14.92222566 0.51063045
1.02412550 15.17944361 8.19806890
2.56231841 4.48678174 0.44278281
0.64851689 4.53070978 7.74659634
6.51777169 15.02102595 5.72607450
4.69569556 14.95725103 2.32101359
6.39405278 4.51394105 5.86361115
4.47879458 4.49070122 2.34331884
6.59119530 14.96027625 0.47444917
4.52841806 15.07231834 8.03380953
6.39351414 4.48766714 0.44106044
4.47902463 4.52266491 7.74828511
0.09087463 15.02551527 1.64503690
7.15259799 4.43562636 6.51922669
1.40216415 4.40009218 1.68806667
2.01585386 15.03750368 1.15142994
0.23282467 15.69558777 7.94264465
7.15047455 4.40253439 1.09650335
1.40802650 4.44464097 7.09273882
7.17920888 15.73294417 5.57898634
3.93023372 15.02842905 1.65742226
3.32193216 4.43021466 6.51520953
5.23561046 4.40667446 1.68771825
5.83291493 15.04203606 1.14142617
3.31902624 4.40340156 1.09853978
5.23835607 4.44001134 7.09369488
3.17037543 19.17407346 7.25256857
3.74184935 17.36897085 6.63387265
6.16596306 17.14020587 7.76796016
2.67297825 17.23430131 4.14948509
4.11589139 17.37457579 9.30828073
1.06413684 17.00236980 6.08359300
3.13504655 20.10412700 7.43495489
4.73161642 17.99658954 5.79357069
--------------------------------------------------------------------------------------------------------
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 810201. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9186. 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 2342
Maximum index for augmentation-charges 4209 (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) : 0.2092192E+04 (-0.1161359E+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 = 23159.40362279
-Hartree energ DENC = -37335.39216504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32720764
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01543364
eigenvalues EBANDS = -542.21846362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.19212103 eV
energy without entropy = 2092.20755466 energy(sigma->0) = 2092.19726557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233010E+04 (-0.2143556E+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 = 23159.40362279
-Hartree energ DENC = -37335.39216504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32720764
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00479482
eigenvalues EBANDS = -2775.24838292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.81756981 eV
energy without entropy = -140.82236464 energy(sigma->0) = -140.81916809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3215981E+03 (-0.3183821E+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 = 23159.40362279
-Hartree energ DENC = -37335.39216504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32720764
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00314895
eigenvalues EBANDS = -3096.84485693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.41568969 eV
energy without entropy = -462.41883865 energy(sigma->0) = -462.41673935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1249636E+02 (-0.1243127E+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 = 23159.40362279
-Hartree energ DENC = -37335.39216504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32720764
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341592
eigenvalues EBANDS = -3109.34148208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.91204789 eV
energy without entropy = -474.91546380 energy(sigma->0) = -474.91318653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4771761E+00 (-0.4766297E+00)
number of electron 326.0000066 magnetization
augmentation part 11.8275705 magnetization
Broyden mixing:
rms(total) = 0.42151E+01 rms(broyden)= 0.42110E+01
rms(prec ) = 0.43692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37335.39216504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32720764
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342759
eigenvalues EBANDS = -3109.81866986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38922399 eV
energy without entropy = -475.39265158 energy(sigma->0) = -475.39036652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2926689E+02 (-0.1261715E+02)
number of electron 326.0000055 magnetization
augmentation part 9.4914960 magnetization
Broyden mixing:
rms(total) = 0.24888E+01 rms(broyden)= 0.24878E+01
rms(prec ) = 0.25153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37729.77620248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21570647
PAW double counting = 19910.92438759 -19241.48544652
entropy T*S EENTRO = 0.00383794
eigenvalues EBANDS = -2705.29011643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12233644 eV
energy without entropy = -446.12617438 energy(sigma->0) = -446.12361575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1377999E+00 (-0.1557049E+01)
number of electron 326.0000054 magnetization
augmentation part 8.9344307 magnetization
Broyden mixing:
rms(total) = 0.10514E+01 rms(broyden)= 0.10512E+01
rms(prec ) = 0.10763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
1.1960 1.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37798.40160017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04971988
PAW double counting = 28282.05379943 -27612.68224782
entropy T*S EENTRO = 0.00329524
eigenvalues EBANDS = -2642.56859986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26013631 eV
energy without entropy = -446.26343154 energy(sigma->0) = -446.26123472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4995183E+00 (-0.1811356E+00)
number of electron 326.0000054 magnetization
augmentation part 9.1557229 magnetization
Broyden mixing:
rms(total) = 0.44915E+00 rms(broyden)= 0.44911E+00
rms(prec ) = 0.46246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
1.0382 1.0382 2.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37814.51933398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01972818
PAW double counting = 31651.54355907 -30981.94575613
entropy T*S EENTRO = 0.00316105
eigenvalues EBANDS = -2628.14747316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76061798 eV
energy without entropy = -445.76377903 energy(sigma->0) = -445.76167166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4541988E-01 (-0.5171004E-01)
number of electron 326.0000054 magnetization
augmentation part 9.2122729 magnetization
Broyden mixing:
rms(total) = 0.85531E-01 rms(broyden)= 0.85502E-01
rms(prec ) = 0.90673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
2.5051 1.0978 1.0978 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37862.55169335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17209708
PAW double counting = 34715.87771602 -34046.49463219
entropy T*S EENTRO = 0.00318333
eigenvalues EBANDS = -2584.00736599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71519809 eV
energy without entropy = -445.71838142 energy(sigma->0) = -445.71625920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9067767E-02 (-0.1333932E-01)
number of electron 326.0000054 magnetization
augmentation part 9.1694973 magnetization
Broyden mixing:
rms(total) = 0.50952E-01 rms(broyden)= 0.50906E-01
rms(prec ) = 0.54389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.3830 1.7372 1.0074 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37874.12616710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94272424
PAW double counting = 35100.82734435 -34431.39196020
entropy T*S EENTRO = 0.00317626
eigenvalues EBANDS = -2573.26488040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72426586 eV
energy without entropy = -445.72744212 energy(sigma->0) = -445.72532461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3624124E-02 (-0.2058332E-02)
number of electron 326.0000054 magnetization
augmentation part 9.1844048 magnetization
Broyden mixing:
rms(total) = 0.18272E-01 rms(broyden)= 0.18258E-01
rms(prec ) = 0.21719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.5620 1.9876 1.1471 0.9927 1.0544 1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37873.13682187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79446538
PAW double counting = 34932.90739029 -34263.35717633
entropy T*S EENTRO = 0.00316302
eigenvalues EBANDS = -2574.22440746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72788998 eV
energy without entropy = -445.73105300 energy(sigma->0) = -445.72894432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2494608E-02 (-0.6222685E-03)
number of electron 326.0000054 magnetization
augmentation part 9.1865648 magnetization
Broyden mixing:
rms(total) = 0.10987E-01 rms(broyden)= 0.10983E-01
rms(prec ) = 0.13869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
2.7387 2.4322 0.9480 1.0994 1.0994 1.0532 1.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37876.49841618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98426904
PAW double counting = 34939.35397947 -34269.80163374
entropy T*S EENTRO = 0.00316156
eigenvalues EBANDS = -2571.05724173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73038459 eV
energy without entropy = -445.73354615 energy(sigma->0) = -445.73143844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2051569E-02 (-0.2693199E-03)
number of electron 326.0000054 magnetization
augmentation part 9.1808934 magnetization
Broyden mixing:
rms(total) = 0.61502E-02 rms(broyden)= 0.61444E-02
rms(prec ) = 0.84269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
2.6902 2.2679 1.1019 1.0406 1.1232 1.1232 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37878.51080906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07180803
PAW double counting = 34920.68312324 -34251.12319874
entropy T*S EENTRO = 0.00315792
eigenvalues EBANDS = -2569.14201455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73243616 eV
energy without entropy = -445.73559408 energy(sigma->0) = -445.73348880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9864825E-03 (-0.4878932E-04)
number of electron 326.0000054 magnetization
augmentation part 9.1834735 magnetization
Broyden mixing:
rms(total) = 0.43923E-02 rms(broyden)= 0.43904E-02
rms(prec ) = 0.66737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.9330 2.3171 1.7306 0.9578 0.9578 1.1077 1.1077 1.0164 1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37878.54908976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06935407
PAW double counting = 34914.13681513 -34244.57918170
entropy T*S EENTRO = 0.00315798
eigenvalues EBANDS = -2569.09997536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73342264 eV
energy without entropy = -445.73658062 energy(sigma->0) = -445.73447530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2436191E-02 (-0.5532930E-04)
number of electron 326.0000054 magnetization
augmentation part 9.1821058 magnetization
Broyden mixing:
rms(total) = 0.32784E-02 rms(broyden)= 0.32768E-02
rms(prec ) = 0.45325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
3.2837 2.3479 2.3479 1.0295 1.0295 1.0786 1.0786 1.1251 0.8485 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.64192344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11519432
PAW double counting = 34901.71830249 -34232.17386898
entropy T*S EENTRO = 0.00315721
eigenvalues EBANDS = -2568.04221743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73585883 eV
energy without entropy = -445.73901604 energy(sigma->0) = -445.73691123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1572363E-02 (-0.3022062E-04)
number of electron 326.0000054 magnetization
augmentation part 9.1837070 magnetization
Broyden mixing:
rms(total) = 0.25111E-02 rms(broyden)= 0.25097E-02
rms(prec ) = 0.32106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
3.7358 2.5042 2.3240 0.9803 0.9803 1.1483 1.0206 1.0206 0.8667 0.9396
0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.72367100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10996842
PAW double counting = 34895.32121360 -34225.77646010
entropy T*S EENTRO = 0.00315664
eigenvalues EBANDS = -2567.95713576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73743120 eV
energy without entropy = -445.74058784 energy(sigma->0) = -445.73848341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8773857E-03 (-0.1309548E-04)
number of electron 326.0000054 magnetization
augmentation part 9.1851006 magnetization
Broyden mixing:
rms(total) = 0.19162E-02 rms(broyden)= 0.19152E-02
rms(prec ) = 0.23497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
4.1813 2.6030 2.2609 1.2041 1.2041 1.0631 1.0631 1.0169 1.0169 0.9285
0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.67307138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10583808
PAW double counting = 34897.24442547 -34227.69615721
entropy T*S EENTRO = 0.00315655
eigenvalues EBANDS = -2568.00799710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73830858 eV
energy without entropy = -445.74146513 energy(sigma->0) = -445.73936077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5838362E-03 (-0.8706921E-05)
number of electron 326.0000054 magnetization
augmentation part 9.1847784 magnetization
Broyden mixing:
rms(total) = 0.14352E-02 rms(broyden)= 0.14343E-02
rms(prec ) = 0.17098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
5.2137 2.7376 2.2279 2.1402 0.9807 0.9807 0.9884 0.9884 1.0678 1.0678
0.9593 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.60875051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10545235
PAW double counting = 34904.81304177 -34235.26376894
entropy T*S EENTRO = 0.00315649
eigenvalues EBANDS = -2568.07352056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73889242 eV
energy without entropy = -445.74204890 energy(sigma->0) = -445.73994458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3983617E-03 (-0.4601427E-05)
number of electron 326.0000054 magnetization
augmentation part 9.1847566 magnetization
Broyden mixing:
rms(total) = 0.93716E-03 rms(broyden)= 0.93668E-03
rms(prec ) = 0.10744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
5.9856 2.9768 2.4091 2.1980 1.0517 1.0517 1.0165 1.0165 1.0846 0.9401
0.9401 0.8277 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.45241887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10239718
PAW double counting = 34911.06624347 -34241.51665274
entropy T*S EENTRO = 0.00315669
eigenvalues EBANDS = -2568.22751350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73929078 eV
energy without entropy = -445.74244747 energy(sigma->0) = -445.74034301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.9430189E-04 (-0.3618712E-05)
number of electron 326.0000054 magnetization
augmentation part 9.1843973 magnetization
Broyden mixing:
rms(total) = 0.81940E-03 rms(broyden)= 0.81862E-03
rms(prec ) = 0.90379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6126
6.1358 3.0415 2.3947 2.2573 1.0557 1.0557 1.0004 1.0004 1.0148 1.0148
0.9310 0.9310 0.8168 0.8168 0.7222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.36951271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10152662
PAW double counting = 34911.83444264 -34242.28580895
entropy T*S EENTRO = 0.00315683
eigenvalues EBANDS = -2568.30868650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73938508 eV
energy without entropy = -445.74254191 energy(sigma->0) = -445.74043736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3387264E-04 (-0.7146515E-06)
number of electron 326.0000054 magnetization
augmentation part 9.1844356 magnetization
Broyden mixing:
rms(total) = 0.56397E-03 rms(broyden)= 0.56384E-03
rms(prec ) = 0.64024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6622
6.7407 3.0289 2.3115 2.3115 1.3203 1.3203 1.0111 1.0111 1.0315 1.0315
0.9587 0.9587 1.0639 0.7965 0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.30836297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10007851
PAW double counting = 34911.29814391 -34241.74861816
entropy T*S EENTRO = 0.00315683
eigenvalues EBANDS = -2568.36931407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73941895 eV
energy without entropy = -445.74257579 energy(sigma->0) = -445.74047123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5589867E-04 (-0.8311900E-06)
number of electron 326.0000054 magnetization
augmentation part 9.1844635 magnetization
Broyden mixing:
rms(total) = 0.35430E-03 rms(broyden)= 0.35399E-03
rms(prec ) = 0.41061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
7.1114 3.1333 2.3771 2.3771 1.8566 1.0237 1.0237 0.9076 0.9076 1.0553
1.0553 1.1200 1.1200 0.8469 0.8469 0.8986 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.22899054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10020620
PAW double counting = 34909.97161788 -34240.42167008
entropy T*S EENTRO = 0.00315683
eigenvalues EBANDS = -2568.44929214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73947485 eV
energy without entropy = -445.74263168 energy(sigma->0) = -445.74052713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3238465E-04 (-0.3914895E-06)
number of electron 326.0000054 magnetization
augmentation part 9.1843625 magnetization
Broyden mixing:
rms(total) = 0.41739E-03 rms(broyden)= 0.41728E-03
rms(prec ) = 0.45189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
7.4003 3.2714 2.6913 2.3440 1.9632 1.0097 1.0097 1.1345 1.1345 1.0684
1.0684 0.9754 0.9754 1.0138 1.0138 0.8250 0.7813 0.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.16496695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10038719
PAW double counting = 34909.43637144 -34239.88653406
entropy T*S EENTRO = 0.00315680
eigenvalues EBANDS = -2568.51341864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73950724 eV
energy without entropy = -445.74266404 energy(sigma->0) = -445.74055950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1769117E-04 (-0.2684172E-06)
number of electron 326.0000054 magnetization
augmentation part 9.1842799 magnetization
Broyden mixing:
rms(total) = 0.21981E-03 rms(broyden)= 0.21971E-03
rms(prec ) = 0.24233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
7.6263 3.5126 2.8760 2.3904 2.0113 1.0642 1.0642 1.1428 1.1428 0.8859
0.8859 1.0856 1.0856 1.1913 0.8931 0.8931 0.9397 0.9397 0.7526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.11655535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10057397
PAW double counting = 34909.07778525 -34239.52851270
entropy T*S EENTRO = 0.00315678
eigenvalues EBANDS = -2568.56146988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73952493 eV
energy without entropy = -445.74268170 energy(sigma->0) = -445.74057719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1050634E-04 (-0.3301994E-06)
number of electron 326.0000054 magnetization
augmentation part 9.1842774 magnetization
Broyden mixing:
rms(total) = 0.21075E-03 rms(broyden)= 0.21051E-03
rms(prec ) = 0.22480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
7.7000 3.8259 2.8799 2.2750 2.2750 1.0937 1.0937 1.0561 1.0561 1.1574
1.1574 1.0189 1.0189 0.9500 0.9500 0.9374 0.9374 0.7844 0.7844 0.7102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.07431021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09999437
PAW double counting = 34908.61534827 -34239.06614201
entropy T*S EENTRO = 0.00315677
eigenvalues EBANDS = -2568.60307961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73953543 eV
energy without entropy = -445.74269220 energy(sigma->0) = -445.74058769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3404057E-05 (-0.6533001E-07)
number of electron 326.0000054 magnetization
augmentation part 9.1842774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23159.40362279
-Hartree energ DENC = -37879.05807424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09978755
PAW double counting = 34908.53436821 -34238.98499554
entropy T*S EENTRO = 0.00315677
eigenvalues EBANDS = -2568.61927858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73953884 eV
energy without entropy = -445.74269561 energy(sigma->0) = -445.74059109
--------------------------------------------------------------------------------------------------------
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 -89.2677 2 -89.3072 3 -89.2623 4 -89.2950 5 -89.5856
6 -89.5468 7 -89.1897 8 -89.6229 9 -89.1818 10 -89.6168
11 -91.4015 12 -89.2293 13 -89.2755 14 -89.2438 15 -89.3169
16 -89.5857 17 -89.5574 18 -89.3054 19 -89.6209 20 -89.3098
21 -89.6269 22 -89.2593 23 -89.3339 24 -89.2636 25 -89.2876
26 -89.7570 27 -89.5342 28 -89.1529 29 -89.6232 30 -89.1715
31 -89.6168 32 -89.2406 33 -89.2812 34 -89.2449 35 -89.3277
36 -89.5131 37 -89.8195 38 -89.3373 39 -89.6108 40 -89.3652
41 -89.6274 42 -91.3506 43 -76.8792 44 -76.4931 45 -76.4382
46 -76.4417 47 -76.4475 48 -76.3302 49 -76.4390 50 -76.4404
51 -76.4250 52 -76.4209 53 -76.4332 54 -76.4412 55 -76.4913
56 -76.9051 57 -76.4472 58 -76.4371 59 -39.7124 60 -39.7480
61 -39.7768 62 -39.6718 63 -40.3114 64 -39.7789 65 -39.7475
66 -40.4111 67 -39.5729 68 -39.7562 69 -39.7765 70 -39.6666
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.125 26.686 0.002 0.001 0.000 0.003 0.001 0.000
26.686 37.242 0.002 0.001 0.000 0.004 0.001 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 29353.33433-34724.70086 28530.70447 59.91585 -17.54632 -77.39752
Hartree 33754.26483-28463.47063 32588.17314 1.38717 25.84981 -3.34822
E(xc) -1328.79617 -1330.01300 -1327.78401 0.26270 -0.10335 -0.26492
Local -67363.36144 58925.74407-65355.18881 -53.92832 -19.54520 59.84939
n-local 903.82907 906.61678 905.00802 1.51543 -2.80375 -0.54044
augment -25.39314 -20.38293 -22.16645 -1.09876 1.03235 2.95899
Kinetic 4560.98620 4542.75783 4517.50980 -8.28250 12.32473 18.05025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5796620 -18.8920815 -19.1871947 -0.2284357 -0.7917078 -0.6924721
in kB -0.4415617 -14.3911790 -14.6159836 -0.1740126 -0.6030891 -0.5274956
external PRESSURE = -9.8162414 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50478 7.78992 0.68743 -0.007584 0.019079 0.042562
6.50838 9.75581 4.81565 -0.002582 -0.029038 -0.038118
0.75701 7.78496 2.08926 -0.002638 0.004792 -0.035790
0.75500 9.71655 3.44709 -0.022978 -0.008479 0.018310
6.55162 13.67319 4.73252 -0.031499 -0.045857 -0.057236
0.77448 13.59381 3.33058 0.041841 -0.027749 0.033791
6.51490 11.63751 0.68080 0.010812 -0.059521 0.038580
6.47666 5.81605 4.78997 0.004361 -0.000242 0.001962
0.75060 11.61320 2.07073 0.023456 -0.037748 -0.063475
0.72852 5.79804 3.40539 -0.003453 0.006048 -0.004960
2.54191 16.60523 5.59069 -0.074463 -0.164358 0.167530
6.50830 7.79823 6.12418 -0.000822 -0.006231 0.034626
6.51099 9.72805 10.16834 -0.010396 -0.038260 -0.051767
0.76218 7.82151 7.51672 -0.018159 -0.051654 -0.066056
0.76264 9.79824 8.80547 -0.001349 -0.067152 0.098425
6.53096 13.64103 10.25875 -0.012522 -0.069754 0.122235
0.81205 13.70492 8.96158 0.079671 0.036307 -0.151568
6.51610 11.73777 6.11240 -0.011749 0.027149 0.062886
6.47635 5.79746 10.21331 0.006112 0.019362 0.000637
0.75836 11.78541 7.51355 -0.017104 0.035053 -0.008290
0.73094 5.82325 8.83218 0.002493 -0.001764 0.008752
2.67259 7.78595 0.68745 0.013615 0.007697 0.046907
2.67351 9.75547 4.80663 0.012215 -0.032380 -0.099069
4.58861 7.79204 2.09191 0.006127 0.001736 -0.038472
4.59611 9.72625 3.45063 0.031529 -0.048239 0.022309
2.70392 13.59461 4.66644 -0.014527 -0.023167 -0.051477
4.65460 13.61358 3.34488 -0.083727 0.019717 0.043007
2.69175 11.59721 0.74029 -0.002120 0.015665 -0.000403
2.64402 5.81622 4.78864 0.001084 -0.017927 -0.010169
4.62294 11.62169 2.07636 -0.028393 0.016284 0.017745
4.56005 5.80194 3.40679 0.008821 0.020235 -0.015930
2.67218 7.80005 6.11601 0.004477 -0.034977 0.059597
2.67531 9.72285 10.17370 0.013890 -0.002018 -0.028777
4.58730 7.80922 7.50938 0.013269 -0.008505 -0.043685
4.59203 9.77979 8.80999 0.004281 -0.048663 0.072831
2.71255 13.58168 10.32469 -0.091248 -0.018139 0.006115
4.59379 13.65406 8.93142 0.000401 -0.002838 0.040511
2.66928 11.71366 6.12403 0.017268 0.169786 0.038062
2.64497 5.79597 10.21494 0.009410 0.002474 0.005993
4.59450 11.75622 7.49832 0.021881 -0.045137 -0.093025
4.55960 5.81689 8.83134 0.007583 -0.002904 0.009981
4.64568 16.68333 7.97986 0.205335 -0.240758 -0.025996
2.64635 15.00076 5.58509 0.076776 0.245682 -0.008294
0.84612 14.94290 2.31264 -0.035702 0.006471 -0.075820
2.56324 4.51297 5.86069 0.006706 -0.008416 0.031610
0.64540 4.48565 2.34341 0.009781 0.003588 -0.019208
2.78961 14.92223 0.51063 -0.018531 0.040983 0.092387
1.02413 15.17944 8.19807 -0.192758 0.014764 -0.000191
2.56232 4.48678 0.44278 0.007424 -0.007330 0.018900
0.64852 4.53071 7.74660 0.008140 0.008733 -0.024805
6.51777 15.02103 5.72607 0.231845 0.274489 -0.056498
4.69570 14.95725 2.32101 -0.014501 -0.028887 -0.066631
6.39405 4.51394 5.86361 0.009549 -0.007297 0.025251
4.47879 4.49070 2.34332 0.011298 0.005281 -0.018348
6.59120 14.96028 0.47445 -0.046273 0.053265 0.068430
4.52842 15.07232 8.03381 -0.057527 0.459556 0.100557
6.39351 4.48767 0.44106 0.014641 0.012287 0.013634
4.47902 4.52266 7.74829 0.008460 0.000819 -0.026040
0.09087 15.02552 1.64504 0.020297 0.020239 0.056686
7.15260 4.43563 6.51923 -0.007939 0.007763 -0.013889
1.40216 4.40009 1.68807 -0.008892 0.013290 0.017067
2.01585 15.03750 1.15143 0.070277 -0.044227 -0.056614
0.23282 15.69559 7.94264 0.119179 -0.074725 0.022794
7.15047 4.40253 1.09650 -0.012686 0.011804 -0.018606
1.40803 4.44464 7.09274 -0.009513 0.013032 0.018148
7.17921 15.73294 5.57899 -0.257071 -0.209670 0.043186
3.93023 15.02843 1.65742 0.051513 -0.007274 0.085697
3.32193 4.43021 6.51521 -0.009116 0.012898 -0.012828
5.23561 4.40667 1.68772 -0.013828 0.009659 0.017749
5.83291 15.04204 1.14143 0.043750 -0.013877 -0.048427
3.31903 4.40340 1.09854 -0.010520 0.011442 -0.017591
5.23836 4.44001 7.09369 -0.008419 0.009862 0.017296
3.17038 19.17407 7.25257 0.023215 -0.068402 -0.023784
3.74185 17.36897 6.63387 -0.349230 -0.149005 0.149715
6.16596 17.14021 7.76796 -0.096274 -0.172585 0.257997
2.67298 17.23430 4.14949 0.163524 0.117199 -0.266531
4.11589 17.37458 9.30828 -0.001736 -0.141846 0.054644
1.06414 17.00237 6.08359 0.097040 0.059286 0.024827
3.13505 20.10413 7.43495 -0.048966 0.016031 0.017513
4.73162 17.99659 5.79357 0.123444 0.237194 -0.489075
-----------------------------------------------------------------------------------
total drift: 0.057965 0.014649 0.031305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7395388381 eV
energy without entropy= -445.7426956060 energy(sigma->0) = -445.74059109
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.705
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.926 0.156 1.787
6 0.708 0.934 0.150 1.792
7 0.724 0.944 0.060 1.728
8 0.706 0.916 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.917 0.148 1.771
11 0.629 0.956 0.488 2.072
12 0.724 0.929 0.057 1.710
13 0.722 0.934 0.063 1.719
14 0.724 0.926 0.057 1.708
15 0.722 0.928 0.061 1.711
16 0.708 0.931 0.150 1.790
17 0.706 0.925 0.156 1.787
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.148 1.770
20 0.724 0.924 0.056 1.703
21 0.706 0.915 0.147 1.768
22 0.723 0.926 0.057 1.707
23 0.722 0.931 0.062 1.715
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.062 1.718
26 0.708 0.912 0.152 1.772
27 0.708 0.928 0.149 1.786
28 0.723 0.948 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.946 0.060 1.730
31 0.706 0.917 0.148 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.928 0.061 1.711
36 0.708 0.936 0.151 1.795
37 0.706 0.914 0.153 1.773
38 0.722 0.930 0.058 1.710
39 0.706 0.918 0.148 1.772
40 0.722 0.927 0.057 1.706
41 0.706 0.915 0.148 1.769
42 0.627 0.949 0.482 2.058
43 1.237 2.971 0.005 4.213
44 1.247 2.931 0.009 4.187
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.248 2.931 0.010 4.189
49 1.247 2.931 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.932 0.010 4.188
52 1.247 2.930 0.009 4.186
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.931 0.009 4.187
56 1.237 2.966 0.005 4.208
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.142 0.007 0.001 0.150
74 0.986 2.069 0.021 3.076
75 1.474 3.750 0.006 5.230
76 1.475 3.752 0.006 5.233
77 1.476 3.746 0.006 5.228
78 1.473 3.753 0.005 5.231
79 1.472 3.746 0.008 5.226
80 1.493 3.641 0.010 5.145
--------------------------------------------------
tot 61.79 110.52 5.00 177.31
total amount of memory used by VASP MPI-rank0 810201. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9186. 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): 722.508
User time (sec): 720.800
System time (sec): 1.708
Elapsed time (sec): 723.006
Maximum memory used (kb): 1584888.
Average memory used (kb): N/A
Minor page faults: 164415
Major page faults: 0
Voluntary context switches: 9653