./iterations/neb0_image05_iter46_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:31:38
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 0.307 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.855 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.35 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.327 0.655 0.517- 76 1.58 43 1.59 78 1.61 74 1.78
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.849 0.538 0.947- 55 1.69 37 2.36 17 2.37 7 2.38
17 0.104 0.542 0.824- 48 1.67 36 2.33 16 2.37 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.537 0.430- 43 1.71 6 2.34 27 2.34 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 32 2.37 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.349 0.536 0.952- 47 1.68 17 2.33 37 2.34 28 2.35
37 0.596 0.540 0.824- 56 1.70 36 2.34 16 2.36 40 2.39
38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.465 0.691- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.58 75 1.60 56 1.60 74 1.76
43 0.353 0.592 0.521- 11 1.59 26 1.71
44 0.111 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 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.139 0.601 0.759- 63 0.97 17 1.67
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 0.852 0.594 0.529- 66 0.97 5 1.68
52 0.613 0.591 0.213- 67 1.01 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 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.589 0.596 0.741- 42 1.60 37 1.70
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 0.012 0.593 0.151- 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 0.593 0.106- 47 1.01
63 0.036 0.620 0.731- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.621 0.518- 51 0.97
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.423 0.756 0.663- 79 0.93
74 0.482 0.686 0.615- 80 1.46 42 1.76 11 1.78
75 0.805 0.679 0.718- 42 1.60
76 0.342 0.680 0.383- 11 1.58
77 0.544 0.684 0.862- 42 1.58
78 0.135 0.671 0.562- 11 1.61
79 0.414 0.791 0.682- 73 0.93
80 0.604 0.714 0.535- 74 1.46
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)
0.848658080 0.307390490 0.063644960
0.849436360 0.385151870 0.443955720
0.098623450 0.307265070 0.192315860
0.098748360 0.383436950 0.318230250
0.855198950 0.540535800 0.436578100
0.102765350 0.537433470 0.307685950
0.849715050 0.458943590 0.064986370
0.845139280 0.229512040 0.442020750
0.099492070 0.458578490 0.191637340
0.094980050 0.228751050 0.314060400
0.326834590 0.654884600 0.516550820
0.849064420 0.307870390 0.565291490
0.849250510 0.383854760 0.938358580
0.099029800 0.308551390 0.693265700
0.099697080 0.386881870 0.813358680
0.849455170 0.538166370 0.947051760
0.104150090 0.542348270 0.824038060
0.850525000 0.463815600 0.563784970
0.845053810 0.228727930 0.942545840
0.098960120 0.465911450 0.692428960
0.095218780 0.229614340 0.815127410
0.348756590 0.307419280 0.063678710
0.348765870 0.385407270 0.443570430
0.598688560 0.307406730 0.192355700
0.599532240 0.383533550 0.318695720
0.354351850 0.537269510 0.430399960
0.607098980 0.538329190 0.308693720
0.350810530 0.458362410 0.067695960
0.345034630 0.229377280 0.441841070
0.601178560 0.459090420 0.193104400
0.595102820 0.228973610 0.314186180
0.348655500 0.307893520 0.564884510
0.349698580 0.384001210 0.938972990
0.598731870 0.308220540 0.692793030
0.599234040 0.386146150 0.813168520
0.348885520 0.536487340 0.951512970
0.595660230 0.539525640 0.824326670
0.348993820 0.463676580 0.564785560
0.345183920 0.228711800 0.942666300
0.600008920 0.464503420 0.690803920
0.595046890 0.229463560 0.814937140
0.608707610 0.659100630 0.735617460
0.352785080 0.592456460 0.520738760
0.111265030 0.590208960 0.212565170
0.334298140 0.177917730 0.540785360
0.083988370 0.176925340 0.216171070
0.363362920 0.589106670 0.046073560
0.138932730 0.600914230 0.758666020
0.334121250 0.177015390 0.040890600
0.084353540 0.178713010 0.714638680
0.851840210 0.593638740 0.528919690
0.613247220 0.590884450 0.213110580
0.834120550 0.178126440 0.541129500
0.584295410 0.177204900 0.216147720
0.860877180 0.590251170 0.044158080
0.589498790 0.596120960 0.740805320
0.834200190 0.177045750 0.040784950
0.584195730 0.178430050 0.714851220
0.012274650 0.593069340 0.151140700
0.933238760 0.175082010 0.601527800
0.182862250 0.173662980 0.155787930
0.263336090 0.593453260 0.105610830
0.036273970 0.619801050 0.730730530
0.933043110 0.173772310 0.101199220
0.183635930 0.175415720 0.654427690
0.940678740 0.620690470 0.518305670
0.513293230 0.593314270 0.152287360
0.433343980 0.174763960 0.601186950
0.683111520 0.173913950 0.155733020
0.761956300 0.593803140 0.105153620
0.432976970 0.173799300 0.101290350
0.683415930 0.175257970 0.654550760
0.423176080 0.755556510 0.662547110
0.481755700 0.685589540 0.615337750
0.805419180 0.678540710 0.717568330
0.341758970 0.679685090 0.382748400
0.544051910 0.683611500 0.861657510
0.134551240 0.671145330 0.562019400
0.414481160 0.791220320 0.682050620
0.603900720 0.713799910 0.535344660
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)
0.84865808 0.30739049 0.06364496
0.84943636 0.38515187 0.44395572
0.09862345 0.30726507 0.19231586
0.09874836 0.38343695 0.31823025
0.85519895 0.54053580 0.43657810
0.10276535 0.53743347 0.30768595
0.84971505 0.45894359 0.06498637
0.84513928 0.22951204 0.44202075
0.09949207 0.45857849 0.19163734
0.09498005 0.22875105 0.31406040
0.32683459 0.65488460 0.51655082
0.84906442 0.30787039 0.56529149
0.84925051 0.38385476 0.93835858
0.09902980 0.30855139 0.69326570
0.09969708 0.38688187 0.81335868
0.84945517 0.53816637 0.94705176
0.10415009 0.54234827 0.82403806
0.85052500 0.46381560 0.56378497
0.84505381 0.22872793 0.94254584
0.09896012 0.46591145 0.69242896
0.09521878 0.22961434 0.81512741
0.34875659 0.30741928 0.06367871
0.34876587 0.38540727 0.44357043
0.59868856 0.30740673 0.19235570
0.59953224 0.38353355 0.31869572
0.35435185 0.53726951 0.43039996
0.60709898 0.53832919 0.30869372
0.35081053 0.45836241 0.06769596
0.34503463 0.22937728 0.44184107
0.60117856 0.45909042 0.19310440
0.59510282 0.22897361 0.31418618
0.34865550 0.30789352 0.56488451
0.34969858 0.38400121 0.93897299
0.59873187 0.30822054 0.69279303
0.59923404 0.38614615 0.81316852
0.34888552 0.53648734 0.95151297
0.59566023 0.53952564 0.82432667
0.34899382 0.46367658 0.56478556
0.34518392 0.22871180 0.94266630
0.60000892 0.46450342 0.69080392
0.59504689 0.22946356 0.81493714
0.60870761 0.65910063 0.73561746
0.35278508 0.59245646 0.52073876
0.11126503 0.59020896 0.21256517
0.33429814 0.17791773 0.54078536
0.08398837 0.17692534 0.21617107
0.36336292 0.58910667 0.04607356
0.13893273 0.60091423 0.75866602
0.33412125 0.17701539 0.04089060
0.08435354 0.17871301 0.71463868
0.85184021 0.59363874 0.52891969
0.61324722 0.59088445 0.21311058
0.83412055 0.17812644 0.54112950
0.58429541 0.17720490 0.21614772
0.86087718 0.59025117 0.04415808
0.58949879 0.59612096 0.74080532
0.83420019 0.17704575 0.04078495
0.58419573 0.17843005 0.71485122
0.01227465 0.59306934 0.15114070
0.93323876 0.17508201 0.60152780
0.18286225 0.17366298 0.15578793
0.26333609 0.59345326 0.10561083
0.03627397 0.61980105 0.73073053
0.93304311 0.17377231 0.10119922
0.18363593 0.17541572 0.65442769
0.94067874 0.62069047 0.51830567
0.51329323 0.59331427 0.15228736
0.43334398 0.17476396 0.60118695
0.68311152 0.17391395 0.15573302
0.76195630 0.59380314 0.10515362
0.43297697 0.17379930 0.10129035
0.68341593 0.17525797 0.65455076
0.42317608 0.75555651 0.66254711
0.48175570 0.68558954 0.61533775
0.80541918 0.67854071 0.71756833
0.34175897 0.67968509 0.38274840
0.54405191 0.68361150 0.86165751
0.13455124 0.67114533 0.56201940
0.41448116 0.79122032 0.68205062
0.60390072 0.71379991 0.53534466
position of ions in cartesian coordinates (Angst):
6.50335173 7.78503303 0.68973698
6.50931577 9.75443329 4.81126357
0.75576136 7.78185662 2.08417698
0.75671856 9.71100088 3.44874396
6.55347507 13.68971778 4.73131038
0.78750115 13.61114755 3.33447264
6.51145140 11.62329715 0.70427419
6.47638682 5.81266783 4.79029379
0.76241768 11.61405055 2.07682368
0.72784162 5.79339484 3.40355421
2.50456615 16.58573836 5.59799554
6.50646556 7.79718707 6.12621085
6.50789158 9.72158242 10.16923590
0.75887526 7.81443421 7.51310064
0.76398869 9.79824762 8.81457949
6.50945991 13.62970912 10.26344616
0.79811255 13.73562076 8.93031471
6.51765813 11.74668665 6.10988430
6.47573185 5.79280930 10.21461433
0.75834130 11.79976656 7.50403267
0.72967103 5.81525870 8.83374768
2.67255662 7.78576217 0.69010274
2.67262774 9.76090160 4.80708808
4.58781030 7.78544433 2.08460873
4.59427551 9.71344739 3.45378838
2.71543366 13.60699506 4.66435627
4.65226019 13.63383273 3.34539410
2.68829617 11.60857807 0.73363872
2.64403487 5.80925487 4.78834655
4.60689142 11.62701580 2.09272259
4.56033242 5.79903144 3.40491732
2.67178196 7.79777287 6.12180030
2.67977519 9.72529144 10.17589443
4.58814219 7.80605504 7.50797819
4.59199037 9.77961462 8.81251868
2.67354463 13.58718567 10.31179345
4.56460391 13.66413426 8.93344245
2.67437454 11.74316580 6.12072796
2.64517890 5.79240079 10.21591979
4.59792835 11.76410652 7.48642169
4.55990382 5.81144001 8.83168567
4.66458729 16.69251438 7.97207767
2.70342735 15.00467080 5.64338133
0.85263505 14.94775016 2.30362401
2.56176008 4.50598001 5.86063155
0.64361128 4.48084655 2.34270209
2.78448639 14.91983335 0.49931115
1.06465540 15.21887397 8.22186091
2.56040455 4.48312717 0.44314206
0.64640961 4.52612143 7.74472518
6.52773671 15.03461346 5.73204020
4.69937477 14.96485776 2.30953476
6.39194919 4.51126584 5.86436109
4.47751416 4.48792674 2.34244904
6.59698792 14.94881918 0.47855259
4.51738818 15.09747866 8.02829986
6.39255948 4.48389607 0.44199711
4.47675030 4.51895513 7.74702853
0.09406187 15.02019272 1.63795106
7.15150194 4.43416200 6.51891317
1.40129171 4.39822336 1.68831430
2.01797079 15.02991595 1.14453202
0.27797106 15.69720535 7.91911674
7.15000266 4.40099228 1.09672226
1.40722050 4.44261361 7.09220303
7.20851525 15.71973098 5.61701331
3.93341735 15.02639586 1.65037772
3.32075825 4.42610700 6.51521929
5.23475189 4.40457948 1.68771923
5.83894732 15.03877708 1.13957712
3.31794582 4.40167583 1.09770986
5.23708461 4.43861840 7.09353677
3.24284062 19.13537528 7.18019529
3.69174210 17.36337781 6.66857518
6.17200772 17.18485773 7.77647456
2.61893316 17.21384053 4.14794393
4.16912419 17.31328157 9.33800647
1.03107961 16.99756086 6.09075036
3.17621058 20.03860407 7.39155990
4.62775161 18.07783928 5.80166927
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2362
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 : 1696
total energy-change (2. order) : 0.2101291E+04 (-0.1160536E+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 = 23134.54873695
-Hartree energ DENC = -37309.07818591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34777243
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02382031
eigenvalues EBANDS = -534.59047292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.29138312 eV
energy without entropy = 2101.31520343 energy(sigma->0) = 2101.29932322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239598E+04 (-0.2148451E+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 = 23134.54873695
-Hartree energ DENC = -37309.07818591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34777243
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348568
eigenvalues EBANDS = -2774.21603964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.30687761 eV
energy without entropy = -138.31036329 energy(sigma->0) = -138.30803950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3240971E+03 (-0.3208866E+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 = 23134.54873695
-Hartree energ DENC = -37309.07818591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34777243
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326433
eigenvalues EBANDS = -3098.31290013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.40395945 eV
energy without entropy = -462.40722378 energy(sigma->0) = -462.40504756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1246765E+02 (-0.1240237E+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 = 23134.54873695
-Hartree energ DENC = -37309.07818591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34777243
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00356099
eigenvalues EBANDS = -3110.78084205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.87160471 eV
energy without entropy = -474.87516570 energy(sigma->0) = -474.87279171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4704003E+00 (-0.4699189E+00)
number of electron 325.9999953 magnetization
augmentation part 11.8341414 magnetization
Broyden mixing:
rms(total) = 0.42180E+01 rms(broyden)= 0.42140E+01
rms(prec ) = 0.43723E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37309.07818591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34777243
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357376
eigenvalues EBANDS = -3111.25125512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.34200501 eV
energy without entropy = -475.34557877 energy(sigma->0) = -475.34319627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2930873E+02 (-0.1259595E+02)
number of electron 325.9999961 magnetization
augmentation part 9.5002392 magnetization
Broyden mixing:
rms(total) = 0.24878E+01 rms(broyden)= 0.24869E+01
rms(prec ) = 0.25142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37702.74791856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24373733
PAW double counting = 19903.20643780 -19233.76024586
entropy T*S EENTRO = 0.00400917
eigenvalues EBANDS = -2707.40990945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03327842 eV
energy without entropy = -446.03728759 energy(sigma->0) = -446.03461481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1554909E+00 (-0.1571474E+01)
number of electron 325.9999961 magnetization
augmentation part 8.9420846 magnetization
Broyden mixing:
rms(total) = 0.10525E+01 rms(broyden)= 0.10523E+01
rms(prec ) = 0.10773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
1.1965 1.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37771.39889254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.12060702
PAW double counting = 28268.35734718 -27598.98863196
entropy T*S EENTRO = 0.00336298
eigenvalues EBANDS = -2644.71317313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.18876929 eV
energy without entropy = -446.19213228 energy(sigma->0) = -446.18989029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4974075E+00 (-0.1832067E+00)
number of electron 325.9999961 magnetization
augmentation part 9.1613795 magnetization
Broyden mixing:
rms(total) = 0.44960E+00 rms(broyden)= 0.44956E+00
rms(prec ) = 0.46290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
1.0400 1.0400 2.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37786.87518015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08443063
PAW double counting = 31645.09881879 -30975.49803487
entropy T*S EENTRO = 0.00321325
eigenvalues EBANDS = -2630.93522062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69136182 eV
energy without entropy = -445.69457506 energy(sigma->0) = -445.69243290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4720206E-01 (-0.5098834E-01)
number of electron 325.9999961 magnetization
augmentation part 9.2162912 magnetization
Broyden mixing:
rms(total) = 0.84092E-01 rms(broyden)= 0.84062E-01
rms(prec ) = 0.89261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
2.5037 1.0937 1.0937 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37834.36444881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23226258
PAW double counting = 34680.16120605 -34010.76778367
entropy T*S EENTRO = 0.00323961
eigenvalues EBANDS = -2587.33924667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64415976 eV
energy without entropy = -445.64739937 energy(sigma->0) = -445.64523963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9135650E-02 (-0.1243780E-01)
number of electron 325.9999961 magnetization
augmentation part 9.1730440 magnetization
Broyden mixing:
rms(total) = 0.49753E-01 rms(broyden)= 0.49710E-01
rms(prec ) = 0.53317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.3837 1.8026 0.9940 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37845.44383096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99066977
PAW double counting = 35066.10444076 -34396.65956830
entropy T*S EENTRO = 0.00323031
eigenvalues EBANDS = -2577.07884815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65329541 eV
energy without entropy = -445.65652572 energy(sigma->0) = -445.65437218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3788877E-02 (-0.1970984E-02)
number of electron 325.9999961 magnetization
augmentation part 9.1884416 magnetization
Broyden mixing:
rms(total) = 0.17752E-01 rms(broyden)= 0.17736E-01
rms(prec ) = 0.21371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.5431 1.9694 1.1689 0.9740 1.0513 1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37844.37578348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84716329
PAW double counting = 34900.71373234 -34231.14250088
entropy T*S EENTRO = 0.00321538
eigenvalues EBANDS = -2578.13352208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65708428 eV
energy without entropy = -445.66029967 energy(sigma->0) = -445.65815608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2286026E-02 (-0.6072646E-03)
number of electron 325.9999961 magnetization
augmentation part 9.1909476 magnetization
Broyden mixing:
rms(total) = 0.11090E-01 rms(broyden)= 0.11085E-01
rms(prec ) = 0.14165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.7826 2.4394 0.9400 1.1120 1.1120 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37847.36492947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02475277
PAW double counting = 34907.75134133 -34238.18202577
entropy T*S EENTRO = 0.00321458
eigenvalues EBANDS = -2575.32233491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65937031 eV
energy without entropy = -445.66258489 energy(sigma->0) = -445.66044183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2121822E-02 (-0.2968766E-03)
number of electron 325.9999961 magnetization
augmentation part 9.1849347 magnetization
Broyden mixing:
rms(total) = 0.64817E-02 rms(broyden)= 0.64755E-02
rms(prec ) = 0.88039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.6788 2.2885 1.1437 1.0136 1.1040 1.1040 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.38584993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12142472
PAW double counting = 34891.44111108 -34221.86302118
entropy T*S EENTRO = 0.00321043
eigenvalues EBANDS = -2573.40897841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66149213 eV
energy without entropy = -445.66470256 energy(sigma->0) = -445.66256227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8205071E-03 (-0.4322613E-04)
number of electron 325.9999961 magnetization
augmentation part 9.1871400 magnetization
Broyden mixing:
rms(total) = 0.44829E-02 rms(broyden)= 0.44808E-02
rms(prec ) = 0.69494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
2.8137 2.2129 1.6642 1.1265 1.1265 1.0297 1.0297 0.9805 0.8007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.28743201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11393655
PAW double counting = 34885.19830088 -34215.62336418
entropy T*S EENTRO = 0.00321061
eigenvalues EBANDS = -2573.49757564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66231264 eV
energy without entropy = -445.66552325 energy(sigma->0) = -445.66338284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2129712E-02 (-0.4486373E-04)
number of electron 325.9999961 magnetization
augmentation part 9.1869125 magnetization
Broyden mixing:
rms(total) = 0.28862E-02 rms(broyden)= 0.28841E-02
rms(prec ) = 0.46092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
3.3496 2.3481 2.3481 1.0144 1.0144 1.0719 1.0719 1.1074 0.8973 0.7660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.97682640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14625475
PAW double counting = 34874.95152764 -34205.38624399
entropy T*S EENTRO = 0.00321019
eigenvalues EBANDS = -2572.83297570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66444235 eV
energy without entropy = -445.66765254 energy(sigma->0) = -445.66551241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2029061E-02 (-0.3503826E-04)
number of electron 325.9999961 magnetization
augmentation part 9.1875998 magnetization
Broyden mixing:
rms(total) = 0.25784E-02 rms(broyden)= 0.25773E-02
rms(prec ) = 0.33072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
3.9037 2.5739 2.3619 1.0268 1.0268 1.0591 1.0591 1.1666 0.9884 0.9884
0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37850.21667931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15131619
PAW double counting = 34864.73013294 -34195.16602578
entropy T*S EENTRO = 0.00320910
eigenvalues EBANDS = -2572.59903571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66647141 eV
energy without entropy = -445.66968052 energy(sigma->0) = -445.66754111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1111652E-02 (-0.2842505E-04)
number of electron 325.9999961 magnetization
augmentation part 9.1891252 magnetization
Broyden mixing:
rms(total) = 0.18781E-02 rms(broyden)= 0.18766E-02
rms(prec ) = 0.22457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
4.3492 2.6208 2.3077 1.2949 1.2949 1.0182 1.0182 1.0824 0.9564 0.9564
0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37850.06901220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14473922
PAW double counting = 34869.08465482 -34199.51724678
entropy T*S EENTRO = 0.00320906
eigenvalues EBANDS = -2572.74453834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66758306 eV
energy without entropy = -445.67079212 energy(sigma->0) = -445.66865275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5035099E-03 (-0.8985268E-05)
number of electron 325.9999961 magnetization
augmentation part 9.1885670 magnetization
Broyden mixing:
rms(total) = 0.15025E-02 rms(broyden)= 0.15012E-02
rms(prec ) = 0.17185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
5.2030 2.7363 2.1932 2.1932 1.0315 1.0315 1.0182 1.0182 1.0728 1.0728
0.9805 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.98542049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14638897
PAW double counting = 34877.67134625 -34208.10418114
entropy T*S EENTRO = 0.00320907
eigenvalues EBANDS = -2572.83004039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66808657 eV
energy without entropy = -445.67129564 energy(sigma->0) = -445.66915626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2551083E-03 (-0.3854402E-05)
number of electron 325.9999961 magnetization
augmentation part 9.1883593 magnetization
Broyden mixing:
rms(total) = 0.92523E-03 rms(broyden)= 0.92486E-03
rms(prec ) = 0.10596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
6.1623 2.9698 2.3597 2.3597 1.0753 1.0753 1.0071 1.0071 0.9422 0.9224
0.9507 0.9507 1.0002 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.84165941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14332111
PAW double counting = 34880.77640554 -34211.20917069
entropy T*S EENTRO = 0.00320931
eigenvalues EBANDS = -2572.97105870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66834168 eV
energy without entropy = -445.67155099 energy(sigma->0) = -445.66941145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1081088E-03 (-0.2602503E-05)
number of electron 325.9999961 magnetization
augmentation part 9.1882864 magnetization
Broyden mixing:
rms(total) = 0.61062E-03 rms(broyden)= 0.61003E-03
rms(prec ) = 0.69533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
6.5780 3.0470 2.3514 2.3514 1.0603 1.0603 1.0528 1.0528 1.1461 1.1461
1.0279 1.0279 0.9372 0.9372 0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.72067307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14092044
PAW double counting = 34881.38717011 -34211.81941401
entropy T*S EENTRO = 0.00320946
eigenvalues EBANDS = -2573.09027388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66844979 eV
energy without entropy = -445.67165925 energy(sigma->0) = -445.66951961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6036749E-04 (-0.1000339E-05)
number of electron 325.9999961 magnetization
augmentation part 9.1881839 magnetization
Broyden mixing:
rms(total) = 0.47133E-03 rms(broyden)= 0.47111E-03
rms(prec ) = 0.53262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
7.0739 3.0737 2.3761 2.3761 1.3523 1.3523 1.0495 1.0495 0.9150 0.9150
1.0342 1.0342 0.9804 0.8892 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.63929950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14049247
PAW double counting = 34880.46640031 -34210.89828720
entropy T*S EENTRO = 0.00320946
eigenvalues EBANDS = -2573.17163686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66851016 eV
energy without entropy = -445.67171962 energy(sigma->0) = -445.66957998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3190511E-04 (-0.3104845E-06)
number of electron 325.9999961 magnetization
augmentation part 9.1881433 magnetization
Broyden mixing:
rms(total) = 0.37184E-03 rms(broyden)= 0.37177E-03
rms(prec ) = 0.42051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7106
7.2275 3.1982 2.4138 2.2556 1.0791 1.0791 1.3082 1.3082 1.0637 1.0637
1.1265 1.1265 1.1595 0.9756 0.9756 0.8598 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.58655607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14023961
PAW double counting = 34879.69728873 -34210.12900411
entropy T*S EENTRO = 0.00320944
eigenvalues EBANDS = -2573.22433082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66854206 eV
energy without entropy = -445.67175150 energy(sigma->0) = -445.66961187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3203598E-04 (-0.3347957E-06)
number of electron 325.9999961 magnetization
augmentation part 9.1881340 magnetization
Broyden mixing:
rms(total) = 0.17442E-03 rms(broyden)= 0.17421E-03
rms(prec ) = 0.21140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
7.6137 3.5966 2.6977 2.3015 2.3015 1.0725 1.0725 1.2396 1.2396 0.9954
0.9954 1.0543 1.0543 1.0752 0.9498 0.9498 0.8509 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.51475789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13982526
PAW double counting = 34878.88645799 -34209.31841207
entropy T*S EENTRO = 0.00320940
eigenvalues EBANDS = -2573.29550794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66857410 eV
energy without entropy = -445.67178350 energy(sigma->0) = -445.66964390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2366666E-04 (-0.3574835E-06)
number of electron 325.9999961 magnetization
augmentation part 9.1881461 magnetization
Broyden mixing:
rms(total) = 0.26363E-03 rms(broyden)= 0.26350E-03
rms(prec ) = 0.28000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7539
7.7298 3.8383 2.8281 2.3464 2.3464 1.1147 1.1147 1.0854 1.0854 1.1395
1.1395 1.0231 1.0231 0.9749 0.9749 0.9018 0.9018 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.44643470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13947095
PAW double counting = 34878.12200628 -34208.55407256
entropy T*S EENTRO = 0.00320936
eigenvalues EBANDS = -2573.36338825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66859777 eV
energy without entropy = -445.67180713 energy(sigma->0) = -445.66966755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5097834E-05 (-0.7489262E-07)
number of electron 325.9999961 magnetization
augmentation part 9.1881461 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23134.54873695
-Hartree energ DENC = -37849.42785344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13932826
PAW double counting = 34877.97152664 -34208.40339603
entropy T*S EENTRO = 0.00320936
eigenvalues EBANDS = -2573.38202881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66860286 eV
energy without entropy = -445.67181222 energy(sigma->0) = -445.66967265
--------------------------------------------------------------------------------------------------------
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 -89.3044 2 -89.3455 3 -89.3028 4 -89.3227 5 -89.6489
6 -89.6184 7 -89.2270 8 -89.6562 9 -89.2226 10 -89.6517
11 -91.3944 12 -89.2641 13 -89.3147 14 -89.2784 15 -89.3784
16 -89.6076 17 -89.5867 18 -89.3413 19 -89.6480 20 -89.3612
21 -89.6587 22 -89.2999 23 -89.3613 24 -89.3029 25 -89.3216
26 -89.8288 27 -89.6003 28 -89.1863 29 -89.6582 30 -89.2173
31 -89.6486 32 -89.2693 33 -89.3203 34 -89.2761 35 -89.3720
36 -89.5078 37 -89.8187 38 -89.3787 39 -89.6462 40 -89.3977
41 -89.6580 42 -91.1846 43 -76.9154 44 -76.5185 45 -76.4709
46 -76.4760 47 -76.4445 48 -76.4590 49 -76.4745 50 -76.4753
51 -76.4781 52 -76.4831 53 -76.4660 54 -76.4717 55 -76.4878
56 -76.7847 57 -76.4753 58 -76.4695 59 -39.7180 60 -39.7788
61 -39.8116 62 -39.7043 63 -40.5322 64 -39.8100 65 -39.7809
66 -40.5782 67 -39.6542 68 -39.7856 69 -39.8087 70 -39.7008
71 -39.8111 72 -39.7768 73 -39.9881 74 -70.8686 75 -81.4913
76 -81.4484 77 -81.1585 78 -81.7768 79 -79.3096 80 -81.7204
E-fermi : -0.0812 XC(G=0): -5.5308 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1946 2.00000
2 -26.0226 2.00000
3 -25.7637 2.00000
4 -25.4866 2.00000
5 -25.2429 2.00000
6 -23.8186 2.00000
7 -21.2797 2.00000
8 -21.2051 2.00000
9 -21.1621 2.00000
10 -21.0102 2.00000
11 -20.8339 2.00000
12 -20.7872 2.00000
13 -20.7476 2.00000
14 -20.7103 2.00000
15 -20.6897 2.00000
16 -20.6766 2.00000
17 -20.6754 2.00000
18 -20.6715 2.00000
19 -20.6687 2.00000
20 -20.2377 2.00000
21 -20.1763 2.00000
22 -20.1525 2.00000
23 -16.3193 2.00000
24 -11.8765 2.00000
25 -11.2622 2.00000
26 -11.0168 2.00000
27 -10.8079 2.00000
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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
19.129 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.252 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
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 29299.36416-34649.74935 28484.86828 95.99561 -35.53256 -49.54779
Hartree 33699.52768-28382.44551 32532.25687 24.86546 10.30096 7.88430
E(xc) -1328.86422 -1329.97409 -1327.75918 0.30962 -0.04619 -0.21437
Local -67254.70998 58770.39302-65251.41713 -112.05694 13.90177 24.29600
n-local 903.83435 904.97774 904.51267 1.78936 -4.03769 -0.02725
augment -25.20909 -20.38285 -22.44079 -1.22103 1.18642 2.63632
Kinetic 4562.01804 4544.57258 4515.42301 -10.64175 14.07318 13.77488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5175966 -18.0517974 -19.9996118 -0.9596660 -0.1541183 -1.1979103
in kB 0.3942830 -13.7510865 -15.2348482 -0.7310325 -0.1174008 -0.9125168
external PRESSURE = -9.5305506 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)
-----------------------------------------------------------------------------------
6.50335 7.78503 0.68974 0.001632 0.006747 -0.035067
6.50932 9.75443 4.81126 -0.010799 0.013540 0.039242
0.75576 7.78186 2.08418 0.004890 0.000030 0.038515
0.75672 9.71100 3.44874 -0.004287 0.014773 -0.023909
6.55348 13.68972 4.73131 0.004401 -0.057508 -0.015117
0.78750 13.61115 3.33447 -0.080870 -0.086922 -0.009058
6.51145 11.62330 0.70427 -0.010319 0.035113 -0.067248
6.47639 5.81267 4.79029 -0.000661 0.022618 -0.006948
0.76242 11.61405 2.07682 -0.044565 -0.002186 0.005741
0.72784 5.79339 3.40355 0.001476 0.024246 0.013664
2.50457 16.58574 5.59800 0.324907 0.562362 0.384324
6.50647 7.79719 6.12621 0.005272 -0.002016 -0.034542
6.50789 9.72158 10.16924 0.010837 0.033277 0.027131
0.75888 7.81443 7.51310 0.010247 0.021041 0.047385
0.76399 9.79825 8.81458 -0.001719 -0.011561 -0.060045
6.50946 13.62971 10.26345 0.141461 -0.014421 -0.048217
0.79811 13.73562 8.93031 -0.060291 -0.344007 0.230576
6.51766 11.74669 6.10988 -0.003868 -0.022339 -0.063343
6.47573 5.79281 10.21461 0.003295 0.023103 -0.011586
0.75834 11.79977 7.50403 0.009230 -0.034346 0.061758
0.72967 5.81526 8.83375 0.003475 0.038342 -0.002255
2.67256 7.78576 0.69010 -0.003877 -0.007100 -0.038312
2.67263 9.76090 4.80709 0.015284 -0.028040 0.029026
4.58781 7.78544 2.08461 0.001565 0.021406 0.047580
4.59428 9.71345 3.45379 0.000596 0.038634 -0.030806
2.71543 13.60700 4.66436 -0.029766 0.341526 0.250458
4.65226 13.63383 3.34539 0.041838 -0.048122 0.022119
2.68830 11.60858 0.73364 0.014113 -0.030152 0.000196
2.64403 5.80925 4.78835 -0.000297 0.032580 -0.004363
4.60689 11.62702 2.09272 0.057156 -0.021423 -0.016332
4.56033 5.79903 3.40492 -0.001134 0.017612 0.013898
2.67178 7.79777 6.12180 -0.003684 -0.002317 -0.041934
2.67978 9.72529 10.17589 -0.015635 -0.006597 0.019564
4.58814 7.80606 7.50798 -0.004453 0.002857 0.033608
4.59199 9.77961 8.81252 -0.002065 0.005174 -0.050906
2.67354 13.58719 10.31179 0.085376 -0.055250 -0.018503
4.56460 13.66413 8.93344 0.094839 0.249554 -0.195378
2.67437 11.74317 6.12073 -0.013344 -0.144854 -0.035545
2.64518 5.79240 10.21592 -0.003150 0.023736 -0.010261
4.59793 11.76411 7.48642 -0.001658 -0.024482 0.090048
4.55990 5.81144 8.83169 -0.001517 0.029968 0.003953
4.66459 16.69251 7.97208 0.025670 -0.076801 -0.045676
2.70343 15.00467 5.64338 -0.144011 -0.560662 -0.450097
0.85264 14.94775 2.30362 -0.020230 -0.005670 -0.025724
2.56176 4.50598 5.86063 0.011879 0.012780 0.019213
0.64361 4.48085 2.34270 0.010613 0.008186 -0.017375
2.78449 14.91983 0.49931 0.014123 0.044187 0.090335
1.06466 15.21887 8.22186 -0.012210 -0.114875 -0.012753
2.56040 4.48313 0.44314 0.010631 0.004696 0.018213
0.64641 4.52612 7.74473 0.011959 0.007796 -0.014237
6.52774 15.03461 5.73204 -0.086045 -0.120792 0.006309
4.69937 14.96486 2.30953 -0.021727 -0.039364 0.004285
6.39195 4.51127 5.86436 0.012162 0.001895 0.017025
4.47751 4.48793 2.34245 0.009227 -0.000018 -0.017984
6.59699 14.94882 0.47855 0.002461 0.020443 0.003241
4.51739 15.09748 8.02830 0.097149 -0.463672 0.226412
6.39256 4.48390 0.44200 0.007264 0.002729 0.018435
4.47675 4.51896 7.74703 0.012382 0.003987 -0.015858
0.09406 15.02019 1.63795 0.005609 0.031102 0.025676
7.15150 4.43416 6.51891 -0.006143 -0.002548 -0.005701
1.40129 4.39822 1.68831 -0.005708 -0.001933 0.005652
2.01797 15.02992 1.14453 -0.011105 0.032754 0.017423
0.27797 15.69721 7.91912 -0.221504 0.300559 -0.132123
7.15000 4.40099 1.09672 -0.006217 -0.002360 -0.005877
1.40722 4.44261 7.09220 -0.007032 -0.000101 0.009009
7.20852 15.71973 5.61701 0.047040 0.167319 -0.051435
3.93342 15.02640 1.65038 -0.001447 0.036808 0.001846
3.32076 4.42611 6.51522 -0.007746 0.003284 -0.007139
5.23475 4.40458 1.68772 -0.005192 -0.001956 0.005457
5.83895 15.03878 1.13958 -0.021919 0.023931 0.012067
3.31795 4.40168 1.09771 -0.004166 -0.002456 -0.003310
5.23708 4.43862 7.09354 -0.005427 -0.001885 0.007027
3.24284 19.13538 7.18020 -0.002182 -1.076816 -0.177992
3.69174 17.36338 6.66858 -0.072989 0.085280 -0.364304
6.17201 17.18486 7.77647 -0.054482 -0.193040 0.024450
2.61893 17.21384 4.14794 0.150798 -0.018882 -0.043294
4.16912 17.31328 9.33801 -0.147139 0.195983 0.307019
1.03108 16.99756 6.09075 0.010159 -0.088267 -0.044320
3.17621 20.03860 7.39156 -0.128881 1.140603 0.287874
4.62775 18.07784 5.80167 0.020443 0.033177 -0.210878
-----------------------------------------------------------------------------------
total drift: 0.045192 0.004662 0.011328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6686028633 eV
energy without entropy= -445.6718122212 energy(sigma->0) = -445.66967265
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.929 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.922 0.155 1.782
6 0.707 0.932 0.150 1.790
7 0.724 0.938 0.059 1.721
8 0.706 0.915 0.147 1.769
9 0.723 0.944 0.060 1.727
10 0.706 0.916 0.148 1.770
11 0.630 0.956 0.488 2.073
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.921 0.060 1.704
16 0.709 0.921 0.148 1.778
17 0.706 0.927 0.159 1.791
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.724 0.920 0.056 1.699
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.710 0.910 0.143 1.762
27 0.708 0.930 0.151 1.788
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.940 0.153 1.801
37 0.706 0.905 0.146 1.757
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.148 1.768
42 0.629 0.962 0.496 2.087
43 1.241 2.963 0.006 4.209
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.250 2.936 0.011 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.937 0.010 4.194
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.968 0.005 4.209
57 1.247 2.931 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.153 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.148 0.008 0.001 0.157
74 0.989 2.059 0.019 3.067
75 1.474 3.751 0.006 5.230
76 1.475 3.748 0.006 5.230
77 1.475 3.753 0.006 5.234
78 1.474 3.753 0.005 5.232
79 1.471 3.758 0.009 5.238
80 1.494 3.636 0.010 5.139
--------------------------------------------------
tot 61.82 110.49 5.00 177.30
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 707.834
User time (sec): 706.306
System time (sec): 1.528
Elapsed time (sec): 707.905
Maximum memory used (kb): 1578672.
Average memory used (kb): N/A
Minor page faults: 156890
Major page faults: 0
Voluntary context switches: 7523