./iterations/neb0_image01_iter8_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 09:40:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.349 0.657 0.521- 78 1.61 76 1.61 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.65 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.66 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.70
43 0.362 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.595 0.743- 63 1.01 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.66
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.623 0.738- 48 1.01
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.459 0.726 0.641- 74 1.03
74 0.471 0.686 0.633- 73 1.03 11 1.69 42 1.70
75 0.808 0.672 0.721- 42 1.62
76 0.390 0.680 0.386- 11 1.61
77 0.562 0.681 0.875- 42 1.60
78 0.145 0.670 0.538- 11 1.61
79 0.421 0.793 0.668- 80 1.62
80 0.578 0.796 0.567- 79 1.62
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)
0.847794950 0.306652550 0.063449260
0.848079260 0.385025130 0.444662390
0.097606900 0.306684060 0.193221460
0.098025630 0.382900790 0.318111410
0.853674190 0.540585380 0.434597850
0.103335600 0.537070800 0.308585690
0.849173520 0.457876260 0.065193460
0.844109320 0.228831260 0.441964260
0.099018280 0.458106090 0.193077700
0.094175820 0.228206230 0.314294860
0.349425430 0.657129590 0.521187440
0.847593480 0.307307320 0.564196830
0.849083170 0.383010780 0.938934140
0.097674420 0.307369250 0.693092440
0.098887010 0.385286890 0.812038080
0.849819170 0.536543600 0.949141930
0.097858890 0.540159500 0.822837460
0.849703270 0.463864760 0.562936060
0.844099380 0.228091130 0.942793900
0.098740150 0.463955810 0.692924580
0.094083870 0.228852760 0.815072510
0.347529930 0.306607310 0.063469380
0.348428490 0.384765900 0.444334070
0.597677270 0.306535360 0.192970020
0.598464110 0.382754460 0.317729680
0.355344410 0.538747470 0.432996370
0.605317670 0.536889670 0.307279830
0.348590870 0.457786590 0.065580160
0.344313640 0.228736750 0.441931260
0.599450630 0.457897350 0.192480550
0.594238310 0.228037040 0.313993310
0.347776790 0.307173930 0.564261350
0.348405070 0.382974560 0.939091990
0.597721200 0.307369500 0.693247240
0.598781660 0.385165650 0.812627960
0.347428460 0.536464980 0.949979640
0.597116680 0.538869230 0.824445950
0.349191390 0.463201430 0.563676280
0.343955350 0.228057130 0.942850580
0.599586430 0.463537910 0.692572290
0.594029610 0.228856200 0.815182640
0.603774090 0.658225790 0.740557290
0.361515730 0.593015090 0.518715660
0.111637260 0.589515340 0.212845030
0.333242710 0.177601970 0.541630930
0.083131400 0.176547600 0.216056290
0.360527340 0.588610660 0.046006240
0.111573220 0.595357420 0.743398510
0.333080930 0.176416400 0.041117940
0.083304330 0.177848460 0.714993980
0.842355030 0.595784510 0.516818050
0.613951680 0.588642330 0.209902960
0.833269180 0.177769710 0.541861080
0.583332020 0.176342430 0.215857770
0.862028530 0.589091960 0.044362130
0.591421710 0.594109540 0.742721510
0.833352900 0.176461320 0.041111810
0.583221310 0.177885010 0.715037130
0.011747910 0.593088430 0.152596390
0.932559850 0.174520850 0.602058310
0.182126670 0.173068650 0.155878700
0.261094590 0.593144070 0.106192880
0.016384200 0.622694570 0.737993630
0.932202700 0.173138250 0.101491750
0.182637200 0.174520620 0.654889210
0.939571120 0.620866470 0.519047140
0.512425190 0.592792420 0.151120660
0.432422560 0.174349080 0.601885320
0.682214470 0.172949210 0.155535390
0.762062060 0.593038970 0.104732080
0.432127280 0.172982240 0.101279540
0.682552030 0.174613380 0.654894350
0.458603950 0.726328650 0.640505890
0.470780140 0.685857220 0.633318620
0.807858040 0.672111070 0.721118300
0.390354050 0.680451880 0.385936570
0.561926470 0.681027180 0.874871540
0.145247010 0.670438930 0.537552620
0.421332820 0.793094480 0.667982490
0.577783310 0.796193820 0.567361370
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)
0.84779495 0.30665255 0.06344926
0.84807926 0.38502513 0.44466239
0.09760690 0.30668406 0.19322146
0.09802563 0.38290079 0.31811141
0.85367419 0.54058538 0.43459785
0.10333560 0.53707080 0.30858569
0.84917352 0.45787626 0.06519346
0.84410932 0.22883126 0.44196426
0.09901828 0.45810609 0.19307770
0.09417582 0.22820623 0.31429486
0.34942543 0.65712959 0.52118744
0.84759348 0.30730732 0.56419683
0.84908317 0.38301078 0.93893414
0.09767442 0.30736925 0.69309244
0.09888701 0.38528689 0.81203808
0.84981917 0.53654360 0.94914193
0.09785889 0.54015950 0.82283746
0.84970327 0.46386476 0.56293606
0.84409938 0.22809113 0.94279390
0.09874015 0.46395581 0.69292458
0.09408387 0.22885276 0.81507251
0.34752993 0.30660731 0.06346938
0.34842849 0.38476590 0.44433407
0.59767727 0.30653536 0.19297002
0.59846411 0.38275446 0.31772968
0.35534441 0.53874747 0.43299637
0.60531767 0.53688967 0.30727983
0.34859087 0.45778659 0.06558016
0.34431364 0.22873675 0.44193126
0.59945063 0.45789735 0.19248055
0.59423831 0.22803704 0.31399331
0.34777679 0.30717393 0.56426135
0.34840507 0.38297456 0.93909199
0.59772120 0.30736950 0.69324724
0.59878166 0.38516565 0.81262796
0.34742846 0.53646498 0.94997964
0.59711668 0.53886923 0.82444595
0.34919139 0.46320143 0.56367628
0.34395535 0.22805713 0.94285058
0.59958643 0.46353791 0.69257229
0.59402961 0.22885620 0.81518264
0.60377409 0.65822579 0.74055729
0.36151573 0.59301509 0.51871566
0.11163726 0.58951534 0.21284503
0.33324271 0.17760197 0.54163093
0.08313140 0.17654760 0.21605629
0.36052734 0.58861066 0.04600624
0.11157322 0.59535742 0.74339851
0.33308093 0.17641640 0.04111794
0.08330433 0.17784846 0.71499398
0.84235503 0.59578451 0.51681805
0.61395168 0.58864233 0.20990296
0.83326918 0.17776971 0.54186108
0.58333202 0.17634243 0.21585777
0.86202853 0.58909196 0.04436213
0.59142171 0.59410954 0.74272151
0.83335290 0.17646132 0.04111181
0.58322131 0.17788501 0.71503713
0.01174791 0.59308843 0.15259639
0.93255985 0.17452085 0.60205831
0.18212667 0.17306865 0.15587870
0.26109459 0.59314407 0.10619288
0.01638420 0.62269457 0.73799363
0.93220270 0.17313825 0.10149175
0.18263720 0.17452062 0.65488921
0.93957112 0.62086647 0.51904714
0.51242519 0.59279242 0.15112066
0.43242256 0.17434908 0.60188532
0.68221447 0.17294921 0.15553539
0.76206206 0.59303897 0.10473208
0.43212728 0.17298224 0.10127954
0.68255203 0.17461338 0.65489435
0.45860395 0.72632865 0.64050589
0.47078014 0.68585722 0.63331862
0.80785804 0.67211107 0.72111830
0.39035405 0.68045188 0.38593657
0.56192647 0.68102718 0.87487154
0.14524701 0.67043893 0.53755262
0.42133282 0.79309448 0.66798249
0.57778331 0.79619382 0.56736137
position of ions in cartesian coordinates (Angst):
6.49673748 7.76634381 0.68761613
6.49891618 9.75122345 4.81892193
0.74797144 7.76714184 2.09399120
0.75118021 9.69742199 3.44745606
6.54179069 13.69097345 4.70984990
0.79187104 13.60196249 3.34422335
6.50730160 11.59626574 0.70651848
6.46849413 5.79542626 4.78968160
0.75878698 11.60208646 2.09243324
0.72167873 5.77959662 3.40609511
2.67768201 16.64259542 5.64824380
6.49519360 7.78292665 6.11434774
6.50660924 9.70020762 10.17547340
0.74848885 7.78449510 7.51122298
0.75778105 9.75785283 8.80026780
6.51224928 13.58861052 10.28609787
0.74990246 13.68018753 8.91730349
6.51136113 11.74793168 6.10068445
6.46841796 5.77668158 10.21730262
0.75665564 11.75023764 7.50940383
0.72097410 5.79597077 8.83315271
2.66315661 7.76519805 0.68783417
2.67004236 9.74465814 4.81536384
4.58006069 7.76337583 2.09126628
4.58609032 9.69371600 3.44331915
2.72303975 13.64442617 4.69249424
4.63860984 13.59737516 3.33007141
2.67128670 11.59399474 0.71070924
2.63850985 5.79303268 4.78932397
4.59365012 11.59679987 2.08596177
4.55370759 5.77531168 3.40282714
2.66504832 7.77954839 6.11504696
2.66986289 9.69929030 10.17718406
4.58039733 7.78450143 7.51290058
4.58852374 9.75478229 8.80666049
2.66237903 13.58661938 10.29517635
4.57576483 13.64750989 8.93473512
2.67588854 11.73113206 6.10870640
2.63576424 5.77582049 10.21791688
4.59469077 11.73965382 7.50558598
4.55210830 5.79605789 8.83434622
4.62678123 16.67035800 8.02561190
2.77033119 15.01881877 5.62145647
0.85548749 14.93018340 2.30665693
2.55367221 4.49798301 5.86979521
0.63704423 4.47127983 2.34145819
2.76275706 14.90727130 0.49858158
0.85499674 15.07814109 8.05640294
2.55243247 4.46795703 0.44560581
0.63836941 4.50422567 7.74857566
6.45505083 15.08895766 5.60089158
4.70477312 14.90807338 2.27477295
6.38542505 4.50223123 5.87228941
4.47013160 4.46608365 2.33930678
6.60581083 14.91946080 0.48076394
4.53212371 15.04653703 8.04906611
6.38606661 4.46909468 0.44553937
4.46928322 4.50515134 7.74904329
0.09002541 15.02067620 1.65372675
7.14629939 4.41994995 6.52466244
1.39565488 4.38317124 1.68929800
2.00079395 15.02208535 1.15083985
0.12555376 15.77048722 7.99782885
7.14356251 4.38493395 1.09989248
1.39956713 4.41994413 7.09720464
7.20002745 15.72418839 5.62504881
3.92676547 15.01317939 1.63773388
3.31369732 4.41559967 6.52278770
5.22787771 4.38014628 1.68557746
5.83975777 15.01942356 1.13500878
3.31143456 4.38098281 1.09759271
5.23046446 4.42229338 7.09726034
3.51432793 18.39514466 6.94132886
3.60763529 17.37015713 6.86343855
6.19069695 17.02201938 7.81494651
2.99132212 17.23326040 4.18249495
4.30609873 17.24783057 9.48121035
1.11304236 16.97967043 5.82559751
3.22871553 20.08606942 7.23909992
4.42761128 20.16456392 6.14864268
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2358
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087702E+04 (-0.1160500E+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 = 21694.10494870
-Hartree energ DENC = -35879.84943074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63777158
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00235407
eigenvalues EBANDS = -536.28123060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.70176589 eV
energy without entropy = 2087.69941182 energy(sigma->0) = 2087.70098120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228393E+04 (-0.2141061E+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 = 21694.10494870
-Hartree energ DENC = -35879.84943074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63777158
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660372
eigenvalues EBANDS = -2764.67830637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.69106023 eV
energy without entropy = -140.69766395 energy(sigma->0) = -140.69326147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3209491E+03 (-0.3173084E+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 = 21694.10494870
-Hartree energ DENC = -35879.84943074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63777158
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00294542
eigenvalues EBANDS = -3085.61789171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.64019471 eV
energy without entropy = -461.63724929 energy(sigma->0) = -461.63921291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1359760E+02 (-0.1337304E+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 = 21694.10494870
-Hartree energ DENC = -35879.84943074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63777158
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00455689
eigenvalues EBANDS = -3099.21388172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.23779620 eV
energy without entropy = -475.23323930 energy(sigma->0) = -475.23627723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4982663E+00 (-0.4979341E+00)
number of electron 325.9999771 magnetization
augmentation part 12.3698805 magnetization
Broyden mixing:
rms(total) = 0.43436E+01 rms(broyden)= 0.43405E+01
rms(prec ) = 0.45529E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -35879.84943074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63777158
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00649272
eigenvalues EBANDS = -3099.71021216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.73606247 eV
energy without entropy = -475.72956975 energy(sigma->0) = -475.73389823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1709256E+02 (-0.2405630E+02)
number of electron 325.9999802 magnetization
augmentation part 7.8858110 magnetization
Broyden mixing:
rms(total) = 0.41085E+01 rms(broyden)= 0.41065E+01
rms(prec ) = 0.45016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
0.5395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36263.19721047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.08448549
PAW double counting = 19943.58487886 -19275.26881613
entropy T*S EENTRO = 0.04911852
eigenvalues EBANDS = -2719.88277884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.64349965 eV
energy without entropy = -458.69261817 energy(sigma->0) = -458.65987249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8747010E+01 (-0.4176111E+01)
number of electron 325.9999804 magnetization
augmentation part 9.4047552 magnetization
Broyden mixing:
rms(total) = 0.19887E+01 rms(broyden)= 0.19863E+01
rms(prec ) = 0.20858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
1.1523 0.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36304.54486188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46023821
PAW double counting = 23576.11437017 -22905.72956224
entropy T*S EENTRO = -0.02964281
eigenvalues EBANDS = -2670.15385384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.89648949 eV
energy without entropy = -449.86684668 energy(sigma->0) = -449.88660855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4494838E+01 (-0.8228190E+00)
number of electron 325.9999802 magnetization
augmentation part 9.5199666 magnetization
Broyden mixing:
rms(total) = 0.11485E+01 rms(broyden)= 0.11483E+01
rms(prec ) = 0.12507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
0.4295 0.9320 1.9981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36347.54189193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.98251591
PAW double counting = 28996.67762869 -28327.04056973
entropy T*S EENTRO = -0.00773220
eigenvalues EBANDS = -2626.45842492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40165127 eV
energy without entropy = -445.39391907 energy(sigma->0) = -445.39907387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1203822E+01 (-0.2657170E+01)
number of electron 325.9999789 magnetization
augmentation part 8.8834994 magnetization
Broyden mixing:
rms(total) = 0.10139E+01 rms(broyden)= 0.10062E+01
rms(prec ) = 0.10542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
2.0039 0.9630 0.3982 0.3085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36383.06579196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43939421
PAW double counting = 34676.23413302 -34007.70214271
entropy T*S EENTRO = 0.02693949
eigenvalues EBANDS = -2597.52482773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.60547278 eV
energy without entropy = -446.63241227 energy(sigma->0) = -446.61445261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5413135E+00 (-0.1495698E+00)
number of electron 325.9999791 magnetization
augmentation part 8.8496142 magnetization
Broyden mixing:
rms(total) = 0.91023E+00 rms(broyden)= 0.90997E+00
rms(prec ) = 0.95817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
1.7576 0.9736 0.4392 0.8462 0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36383.10880953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57636825
PAW double counting = 34817.68483972 -34148.95005882
entropy T*S EENTRO = 0.02912721
eigenvalues EBANDS = -2597.28244899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06415925 eV
energy without entropy = -446.09328647 energy(sigma->0) = -446.07386832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1224203E+01 (-0.1873211E+00)
number of electron 325.9999791 magnetization
augmentation part 8.9620010 magnetization
Broyden mixing:
rms(total) = 0.57401E+00 rms(broyden)= 0.57374E+00
rms(prec ) = 0.61202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
1.6883 1.6883 1.3516 0.8792 0.4471 0.5606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36377.28345337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.70082384
PAW double counting = 33921.34985642 -33251.86879468
entropy T*S EENTRO = 0.00328107
eigenvalues EBANDS = -2601.72849225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83995605 eV
energy without entropy = -444.84323713 energy(sigma->0) = -444.84104974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2616860E-01 (-0.6499375E+00)
number of electron 325.9999806 magnetization
augmentation part 9.7212966 magnetization
Broyden mixing:
rms(total) = 0.13142E+01 rms(broyden)= 0.13034E+01
rms(prec ) = 0.14394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
2.3459 1.0818 1.0818 0.8420 0.8420 0.4265 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36387.90122449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77994057
PAW double counting = 33865.73715172 -33195.83333895
entropy T*S EENTRO = 0.00299240
eigenvalues EBANDS = -2591.58613161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81378745 eV
energy without entropy = -444.81677985 energy(sigma->0) = -444.81478492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3857298E+00 (-0.5716801E+00)
number of electron 325.9999791 magnetization
augmentation part 9.0082301 magnetization
Broyden mixing:
rms(total) = 0.38082E+00 rms(broyden)= 0.35511E+00
rms(prec ) = 0.39416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9315
2.3703 1.1475 1.1475 0.7294 0.7294 0.6332 0.4452 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36388.07441596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87730054
PAW double counting = 34635.73608414 -33966.10872267
entropy T*S EENTRO = 0.01269549
eigenvalues EBANDS = -2591.85782205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42805760 eV
energy without entropy = -444.44075310 energy(sigma->0) = -444.43228943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3051316E-01 (-0.1312010E-01)
number of electron 325.9999792 magnetization
augmentation part 8.9865185 magnetization
Broyden mixing:
rms(total) = 0.34543E+00 rms(broyden)= 0.34430E+00
rms(prec ) = 0.38476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
2.3283 1.2179 1.1179 0.8417 0.8417 0.7181 0.7181 0.4236 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36391.02345088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82665411
PAW double counting = 34653.35543378 -33983.72619919
entropy T*S EENTRO = 0.01978828
eigenvalues EBANDS = -2588.89761977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45857077 eV
energy without entropy = -444.47835904 energy(sigma->0) = -444.46516686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1159324E+00 (-0.1981994E-02)
number of electron 325.9999793 magnetization
augmentation part 9.0820548 magnetization
Broyden mixing:
rms(total) = 0.14429E+00 rms(broyden)= 0.14350E+00
rms(prec ) = 0.16121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
2.3868 1.5047 1.5047 0.9503 0.9503 0.7913 0.7913 0.4297 0.5662 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36395.03983727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85197743
PAW double counting = 34654.42886311 -33984.76811868
entropy T*S EENTRO = -0.02715824
eigenvalues EBANDS = -2584.77518763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34263838 eV
energy without entropy = -444.31548013 energy(sigma->0) = -444.33358563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4901532E-02 (-0.1098303E-02)
number of electron 325.9999794 magnetization
augmentation part 9.1103388 magnetization
Broyden mixing:
rms(total) = 0.91503E-01 rms(broyden)= 0.91072E-01
rms(prec ) = 0.10169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
2.5933 1.7751 1.7751 0.8466 0.8466 0.9570 0.9360 0.7415 0.7415 0.4288
0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36399.05868432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94936296
PAW double counting = 34726.46084662 -34056.82005034
entropy T*S EENTRO = -0.02820738
eigenvalues EBANDS = -2580.83763035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34753991 eV
energy without entropy = -444.31933253 energy(sigma->0) = -444.33813745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9555041E-02 (-0.1200797E-01)
number of electron 325.9999796 magnetization
augmentation part 9.1657105 magnetization
Broyden mixing:
rms(total) = 0.62156E-01 rms(broyden)= 0.59838E-01
rms(prec ) = 0.65898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.4533 2.1367 1.5262 1.5262 0.8765 0.8765 0.8969 0.8969 0.6227 0.6227
0.4287 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36405.97058758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11268347
PAW double counting = 34822.64802105 -34153.03227997
entropy T*S EENTRO = -0.01969588
eigenvalues EBANDS = -2574.08205894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35709495 eV
energy without entropy = -444.33739907 energy(sigma->0) = -444.35052966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6265898E-02 (-0.4154869E-03)
number of electron 325.9999795 magnetization
augmentation part 9.1529963 magnetization
Broyden mixing:
rms(total) = 0.28688E-01 rms(broyden)= 0.28685E-01
rms(prec ) = 0.31576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.6039 1.8654 1.5140 1.5140 0.9728 0.9728 0.8623 0.8623 0.6571 0.6316
0.6316 0.4287 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36406.87922869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12587778
PAW double counting = 34825.91414488 -34156.30759945
entropy T*S EENTRO = -0.01911528
eigenvalues EBANDS = -2573.18426299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36336085 eV
energy without entropy = -444.34424557 energy(sigma->0) = -444.35698909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2364566E-03 (-0.1469773E-03)
number of electron 325.9999795 magnetization
augmentation part 9.1468341 magnetization
Broyden mixing:
rms(total) = 0.15266E-01 rms(broyden)= 0.15233E-01
rms(prec ) = 0.17132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.4535 2.0792 1.4764 1.4764 1.2142 1.2142 0.9795 0.9795 0.7962 0.7962
0.6235 0.6235 0.4287 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36407.75753807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15535418
PAW double counting = 34842.83038397 -34173.23418466
entropy T*S EENTRO = -0.01960148
eigenvalues EBANDS = -2572.32483414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36359730 eV
energy without entropy = -444.34399582 energy(sigma->0) = -444.35706348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1020623E-02 (-0.5121773E-04)
number of electron 325.9999795 magnetization
augmentation part 9.1422203 magnetization
Broyden mixing:
rms(total) = 0.48311E-02 rms(broyden)= 0.46880E-02
rms(prec ) = 0.58237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.5901 1.9509 1.7929 1.7929 1.3062 1.3062 0.9382 0.9382 0.9947 0.7807
0.7807 0.6197 0.6197 0.4287 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36408.78386003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17418040
PAW double counting = 34846.68930677 -34177.09563386
entropy T*S EENTRO = -0.02011849
eigenvalues EBANDS = -2571.31531563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36461793 eV
energy without entropy = -444.34449944 energy(sigma->0) = -444.35791176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9841689E-03 (-0.2330468E-04)
number of electron 325.9999795 magnetization
augmentation part 9.1423975 magnetization
Broyden mixing:
rms(total) = 0.57231E-02 rms(broyden)= 0.57182E-02
rms(prec ) = 0.65322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
3.1924 2.5875 1.8485 1.8485 1.1757 1.1757 0.8967 0.8967 1.0066 1.0066
0.8014 0.8014 0.6264 0.6264 0.4287 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36409.43738131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18244404
PAW double counting = 34841.90026816 -34172.30439433
entropy T*S EENTRO = -0.02013892
eigenvalues EBANDS = -2570.67322265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36560210 eV
energy without entropy = -444.34546318 energy(sigma->0) = -444.35888912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1055357E-02 (-0.1890685E-04)
number of electron 325.9999795 magnetization
augmentation part 9.1465069 magnetization
Broyden mixing:
rms(total) = 0.13833E-01 rms(broyden)= 0.13804E-01
rms(prec ) = 0.15328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
3.0159 2.3772 1.8745 1.8745 1.3827 1.1191 1.1191 0.9894 0.9894 0.8898
0.8898 0.7984 0.7984 0.6234 0.6234 0.4287 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36410.38128146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18730640
PAW double counting = 34837.47371678 -34167.87920499
entropy T*S EENTRO = -0.01960513
eigenvalues EBANDS = -2569.73441194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36665745 eV
energy without entropy = -444.34705232 energy(sigma->0) = -444.36012241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1884886E-04 (-0.1568184E-04)
number of electron 325.9999795 magnetization
augmentation part 9.1420454 magnetization
Broyden mixing:
rms(total) = 0.33214E-02 rms(broyden)= 0.31639E-02
rms(prec ) = 0.35353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
3.0476 2.4130 1.8580 1.8580 1.2748 1.2748 0.9585 0.9585 1.1155 0.9147
0.9147 0.8971 0.7806 0.7806 0.6255 0.6255 0.4287 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36410.51177112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19126083
PAW double counting = 34840.10238829 -34170.51097997
entropy T*S EENTRO = -0.02032660
eigenvalues EBANDS = -2569.60407064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36667630 eV
energy without entropy = -444.34634970 energy(sigma->0) = -444.35990077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3616229E-03 (-0.4623080E-05)
number of electron 325.9999795 magnetization
augmentation part 9.1410614 magnetization
Broyden mixing:
rms(total) = 0.19256E-02 rms(broyden)= 0.19028E-02
rms(prec ) = 0.21767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
3.0391 2.4362 2.4362 1.6721 1.6721 1.4247 0.9968 0.9968 1.0228 1.0228
1.0073 1.0073 0.7951 0.7951 0.8952 0.6250 0.6250 0.4287 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36410.81590291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19617885
PAW double counting = 34842.93842505 -34173.34830476
entropy T*S EENTRO = -0.02040807
eigenvalues EBANDS = -2569.30384898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36703792 eV
energy without entropy = -444.34662985 energy(sigma->0) = -444.36023523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4236244E-03 (-0.8763001E-05)
number of electron 325.9999795 magnetization
augmentation part 9.1388977 magnetization
Broyden mixing:
rms(total) = 0.29868E-02 rms(broyden)= 0.29586E-02
rms(prec ) = 0.32528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
3.8337 2.5972 2.2670 2.2670 1.5097 1.5097 0.9829 0.9829 1.1903 1.1903
0.9468 0.9468 0.3077 0.4287 0.7833 0.7833 0.6250 0.6250 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36411.31075125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20241591
PAW double counting = 34846.78886508 -34177.19987975
entropy T*S EENTRO = -0.02068011
eigenvalues EBANDS = -2568.81425433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36746155 eV
energy without entropy = -444.34678143 energy(sigma->0) = -444.36056818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1795960E-03 (-0.2554440E-05)
number of electron 325.9999795 magnetization
augmentation part 9.1407948 magnetization
Broyden mixing:
rms(total) = 0.13542E-02 rms(broyden)= 0.13203E-02
rms(prec ) = 0.14918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
5.3296 2.7924 2.3399 1.9521 1.9521 1.2761 1.2761 1.0275 1.0275 0.9886
0.9886 0.9966 0.9966 0.9907 0.7904 0.7904 0.3077 0.4287 0.6245 0.6245
0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36411.55555829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19949912
PAW double counting = 34844.17135771 -34174.58104284
entropy T*S EENTRO = -0.02041191
eigenvalues EBANDS = -2568.56830783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36764114 eV
energy without entropy = -444.34722924 energy(sigma->0) = -444.36083717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6135974E-04 (-0.1803695E-05)
number of electron 325.9999795 magnetization
augmentation part 9.1401598 magnetization
Broyden mixing:
rms(total) = 0.12001E-02 rms(broyden)= 0.11887E-02
rms(prec ) = 0.12798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
5.5590 2.7794 2.1533 1.9440 1.9440 1.3510 1.3510 1.0104 1.0104 1.2318
0.9849 0.9849 0.3077 0.4287 0.7915 0.7915 0.9277 0.9277 0.6246 0.6246
0.7564 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36411.69837912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20072076
PAW double counting = 34843.77855687 -34174.18847578
entropy T*S EENTRO = -0.02056115
eigenvalues EBANDS = -2568.42638698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36770250 eV
energy without entropy = -444.34714136 energy(sigma->0) = -444.36084879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2238138E-04 (-0.5199338E-06)
number of electron 325.9999795 magnetization
augmentation part 9.1407883 magnetization
Broyden mixing:
rms(total) = 0.67822E-03 rms(broyden)= 0.67016E-03
rms(prec ) = 0.74036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
6.0303 2.6425 2.5924 2.5924 1.6849 1.6849 1.3203 1.0007 1.0007 1.1582
1.1582 0.9647 0.9647 0.3077 1.0638 0.4287 0.7905 0.7905 0.8948 0.8948
0.6243 0.6243 0.7029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36411.70896362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19925413
PAW double counting = 34842.12273514 -34172.53167616
entropy T*S EENTRO = -0.02046653
eigenvalues EBANDS = -2568.41543075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36772489 eV
energy without entropy = -444.34725835 energy(sigma->0) = -444.36090271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2538810E-04 (-0.3975990E-06)
number of electron 325.9999795 magnetization
augmentation part 9.1414177 magnetization
Broyden mixing:
rms(total) = 0.16190E-02 rms(broyden)= 0.16141E-02
rms(prec ) = 0.17950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
6.2354 2.8143 2.6487 2.6487 1.7696 1.7696 1.0236 1.0236 1.1768 1.1768
0.9745 0.9745 1.1251 1.1251 0.3077 0.4287 0.7876 0.7876 0.9610 0.6243
0.6243 0.8247 0.7790 0.7790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36411.72966855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19803261
PAW double counting = 34840.67754929 -34171.08530466
entropy T*S EENTRO = -0.02038708
eigenvalues EBANDS = -2568.39479478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36775027 eV
energy without entropy = -444.34736319 energy(sigma->0) = -444.36095458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7920855E-05 (-0.2787256E-06)
number of electron 325.9999795 magnetization
augmentation part 9.1414177 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21694.10494870
-Hartree energ DENC = -36411.74242111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19831179
PAW double counting = 34840.70267922 -34171.11040460
entropy T*S EENTRO = -0.02043683
eigenvalues EBANDS = -2568.38230958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36775819 eV
energy without entropy = -444.34732137 energy(sigma->0) = -444.36094592
--------------------------------------------------------------------------------------------------------
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 -89.5817 2 -89.6312 3 -89.5830 4 -89.5965 5 -89.7309
6 -89.7487 7 -89.4557 8 -89.9268 9 -89.4651 10 -89.9191
11 -90.5510 12 -89.5562 13 -89.5980 14 -89.5563 15 -89.6330
16 -89.7104 17 -89.6991 18 -89.5721 19 -89.9176 20 -89.5673
21 -89.9253 22 -89.5797 23 -89.6387 24 -89.5807 25 -89.5917
26 -89.8897 27 -89.7071 28 -89.4348 29 -89.9291 30 -89.4408
31 -89.9202 32 -89.5594 33 -89.5954 34 -89.5609 35 -89.6441
36 -89.6740 37 -89.8716 38 -89.6044 39 -89.9167 40 -89.6045
41 -89.9272 42 -90.5605 43 -76.5951 44 -76.5851 45 -76.7184
46 -76.7235 47 -76.5036 48 -76.3161 49 -76.7223 50 -76.7179
51 -76.3245 52 -76.5384 53 -76.7164 54 -76.7207 55 -76.5331
56 -76.5696 57 -76.7226 58 -76.7168 59 -39.7947 60 -40.0217
61 -40.0572 62 -39.7270 63 -39.9365 64 -40.0535 65 -40.0266
66 -40.2118 67 -39.7108 68 -40.0282 69 -40.0525 70 -39.6950
71 -40.0559 72 -40.0231 73 -38.7009 74 -68.4654 75 -80.9290
76 -80.4866 77 -80.5861 78 -80.9126 79 -80.0350 80 -79.7811
E-fermi : -0.5425 XC(G=0): -5.5700 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2249 2.00000
2 -25.2001 2.00000
3 -24.6156 2.00000
4 -24.5001 2.00000
5 -24.2453 2.00000
6 -21.4587 2.00000
7 -21.4157 2.00000
8 -21.3455 2.00000
9 -20.9569 2.00000
10 -20.9265 2.00000
11 -20.9261 2.00000
12 -20.9215 2.00000
13 -20.9204 2.00000
14 -20.7837 2.00000
15 -20.7325 2.00000
16 -20.7094 2.00000
17 -20.6033 2.00000
18 -20.5834 2.00000
19 -20.4846 2.00000
20 -20.4653 2.00000
21 -20.4233 2.00000
22 -20.1952 2.00000
23 -16.4860 2.00000
24 -12.1106 2.00000
25 -11.4430 2.00000
26 -11.1208 2.00000
27 -11.0351 2.00000
28 -10.7342 2.00000
29 -10.7224 2.00000
30 -10.4859 2.00000
31 -10.4142 2.00000
32 -10.2304 2.00000
33 -10.1931 2.00000
34 -10.0865 2.00000
35 -10.0659 2.00000
36 -9.9802 2.00000
37 -9.9732 2.00000
38 -9.8385 2.00000
39 -9.7981 2.00000
40 -9.7854 2.00000
41 -9.5039 2.00000
42 -9.4733 2.00000
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44 -9.3718 2.00000
45 -9.2365 2.00000
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48 -8.9025 2.00000
49 -8.8349 2.00000
50 -8.6741 2.00000
51 -8.6237 2.00000
52 -8.4875 2.00000
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55 -8.1454 2.00000
56 -8.0157 2.00000
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60 -7.5529 2.00000
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62 -7.4402 2.00000
63 -7.3750 2.00000
64 -7.3551 2.00000
65 -7.1275 2.00000
66 -7.0556 2.00000
67 -6.9736 2.00000
68 -6.8733 2.00000
69 -6.8409 2.00000
70 -6.7900 2.00000
71 -6.7224 2.00000
72 -6.6632 2.00000
73 -6.6315 2.00000
74 -6.5883 2.00000
75 -6.5785 2.00000
76 -6.5117 2.00000
77 -6.4394 2.00000
78 -6.3333 2.00000
79 -6.1619 2.00000
80 -6.0883 2.00000
81 -6.0315 2.00000
82 -5.9208 2.00000
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84 -5.7504 2.00000
85 -5.5899 2.00000
86 -5.5734 2.00000
87 -5.5014 2.00000
88 -5.4757 2.00000
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90 -5.4322 2.00000
91 -5.3181 2.00000
92 -5.2204 2.00000
93 -5.1901 2.00000
94 -5.1345 2.00000
95 -5.0171 2.00000
96 -4.9011 2.00000
97 -4.8771 2.00000
98 -4.7937 2.00000
99 -4.7602 2.00000
100 -4.7457 2.00000
101 -4.7447 2.00000
102 -4.7011 2.00000
103 -4.5825 2.00000
104 -4.5538 2.00000
105 -4.4865 2.00000
106 -4.4466 2.00000
107 -4.4229 2.00000
108 -4.4103 2.00000
109 -4.4061 2.00000
110 -4.3765 2.00000
111 -4.3569 2.00000
112 -4.3253 2.00000
113 -4.3117 2.00000
114 -4.2696 2.00000
115 -4.2289 2.00000
116 -4.1843 2.00000
117 -4.1580 2.00000
118 -4.1510 2.00000
119 -4.0803 2.00000
120 -3.9653 2.00000
121 -3.9311 2.00000
122 -3.9006 2.00000
123 -3.8450 2.00000
124 -3.8404 2.00000
125 -3.7625 2.00000
126 -3.5375 2.00000
127 -3.4880 2.00000
128 -3.4697 2.00000
129 -3.4596 2.00000
130 -3.3744 2.00000
131 -3.3068 2.00000
132 -3.2753 2.00000
133 -3.2276 2.00000
134 -3.2132 2.00000
135 -3.1967 2.00000
136 -2.9460 2.00000
137 -2.9061 2.00000
138 -2.5772 2.00000
139 -2.4196 2.00000
140 -2.3928 2.00000
141 -2.3368 2.00000
142 -2.3092 2.00000
143 -2.2146 2.00000
144 -2.1688 2.00000
145 -2.0840 2.00000
146 -2.0821 2.00000
147 -2.0658 2.00000
148 -2.0444 2.00000
149 -1.9989 2.00000
150 -1.9888 2.00000
151 -1.9677 2.00000
152 -1.9098 2.00000
153 -1.8602 2.00000
154 -1.8297 2.00000
155 -1.7113 2.00000
156 -1.6935 2.00000
157 -1.5533 2.00000
158 -1.5288 2.00000
159 -1.4130 2.00000
160 -1.1971 2.00004
161 -1.0051 2.00513
162 -0.7398 2.04726
163 -0.4683 0.41724
164 -0.4250 0.17123
165 0.5532 -0.00000
166 0.8803 -0.00000
167 0.8867 -0.00000
168 0.9486 -0.00000
169 0.9528 -0.00000
170 0.9581 -0.00000
171 1.1269 -0.00000
172 1.1567 -0.00000
173 1.1845 -0.00000
174 1.2432 -0.00000
175 1.2939 -0.00000
176 1.4595 -0.00000
177 1.4738 -0.00000
178 1.6215 -0.00000
179 1.7713 -0.00000
180 1.8144 -0.00000
181 1.9415 -0.00000
182 1.9434 -0.00000
183 2.3149 -0.00000
184 2.3217 -0.00000
185 2.3955 -0.00000
186 2.4736 -0.00000
187 2.4784 -0.00000
188 2.5141 -0.00000
189 2.6412 -0.00000
190 2.6894 -0.00000
191 2.7003 -0.00000
192 2.7295 -0.00000
193 2.7672 -0.00000
194 2.7762 -0.00000
195 2.7850 -0.00000
196 3.0588 -0.00000
197 3.0671 -0.00000
198 3.1391 -0.00000
199 3.2281 -0.00000
200 3.4059 -0.00000
201 3.4225 -0.00000
202 3.4264 -0.00000
203 3.4502 -0.00000
204 3.4537 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -25.2045 2.00000
3 -24.6151 2.00000
4 -24.4996 2.00000
5 -24.2445 2.00000
6 -21.3009 2.00000
7 -21.2996 2.00000
8 -21.2681 2.00000
9 -21.2667 2.00000
10 -21.1815 2.00000
11 -21.1632 2.00000
12 -20.9565 2.00000
13 -20.7027 2.00000
14 -20.6182 2.00000
15 -20.6059 2.00000
16 -20.6038 2.00000
17 -20.5771 2.00000
18 -20.5654 2.00000
19 -20.5632 2.00000
20 -20.4673 2.00000
21 -20.3677 2.00000
22 -20.3376 2.00000
23 -16.4855 2.00000
24 -11.5871 2.00000
25 -11.5742 2.00000
26 -10.9964 2.00000
27 -10.9439 2.00000
28 -10.7790 2.00000
29 -10.6892 2.00000
30 -10.5850 2.00000
31 -10.5665 2.00000
32 -10.5375 2.00000
33 -10.4075 2.00000
34 -10.3416 2.00000
35 -10.2642 2.00000
36 -10.1248 2.00000
37 -10.0639 2.00000
38 -10.0312 2.00000
39 -9.9934 2.00000
40 -9.5833 2.00000
41 -9.5803 2.00000
42 -9.4279 2.00000
43 -9.3688 2.00000
44 -9.3010 2.00000
45 -9.2394 2.00000
46 -9.1375 2.00000
47 -9.1349 2.00000
48 -9.1015 2.00000
49 -9.0610 2.00000
50 -8.5753 2.00000
51 -8.4634 2.00000
52 -8.4071 2.00000
53 -8.2045 2.00000
54 -8.1996 2.00000
55 -8.1184 2.00000
56 -8.0497 2.00000
57 -7.9648 2.00000
58 -7.8169 2.00000
59 -7.6117 2.00000
60 -7.4219 2.00000
61 -7.3148 2.00000
62 -7.2768 2.00000
63 -7.2639 2.00000
64 -7.1804 2.00000
65 -7.1473 2.00000
66 -7.1043 2.00000
67 -6.9860 2.00000
68 -6.9093 2.00000
69 -6.8416 2.00000
70 -6.6297 2.00000
71 -6.6190 2.00000
72 -6.5203 2.00000
73 -6.4247 2.00000
74 -6.4022 2.00000
75 -6.2784 2.00000
76 -6.1468 2.00000
77 -5.9645 2.00000
78 -5.8268 2.00000
79 -5.8094 2.00000
80 -5.7580 2.00000
81 -5.7400 2.00000
82 -5.7244 2.00000
83 -5.6421 2.00000
84 -5.6313 2.00000
85 -5.5899 2.00000
86 -5.4795 2.00000
87 -5.4283 2.00000
88 -5.3957 2.00000
89 -5.2311 2.00000
90 -5.2069 2.00000
91 -5.1986 2.00000
92 -5.1757 2.00000
93 -5.1180 2.00000
94 -5.1070 2.00000
95 -5.0911 2.00000
96 -4.9620 2.00000
97 -4.9312 2.00000
98 -4.8981 2.00000
99 -4.8731 2.00000
100 -4.8186 2.00000
101 -4.7545 2.00000
102 -4.7460 2.00000
103 -4.7267 2.00000
104 -4.6973 2.00000
105 -4.6617 2.00000
106 -4.6337 2.00000
107 -4.5552 2.00000
108 -4.4980 2.00000
109 -4.4328 2.00000
110 -4.3721 2.00000
111 -4.3563 2.00000
112 -4.3546 2.00000
113 -4.3120 2.00000
114 -4.2991 2.00000
115 -4.2515 2.00000
116 -4.2251 2.00000
117 -4.2051 2.00000
118 -4.1162 2.00000
119 -4.0843 2.00000
120 -4.0449 2.00000
121 -3.9776 2.00000
122 -3.9610 2.00000
123 -3.8513 2.00000
124 -3.8128 2.00000
125 -3.7302 2.00000
126 -3.6982 2.00000
127 -3.6559 2.00000
128 -3.6433 2.00000
129 -3.5819 2.00000
130 -3.5677 2.00000
131 -3.4465 2.00000
132 -3.4060 2.00000
133 -3.2335 2.00000
134 -3.2000 2.00000
135 -3.1143 2.00000
136 -3.0879 2.00000
137 -3.0150 2.00000
138 -3.0107 2.00000
139 -2.8539 2.00000
140 -2.8411 2.00000
141 -2.8318 2.00000
142 -2.7829 2.00000
143 -2.6735 2.00000
144 -2.6246 2.00000
145 -2.5717 2.00000
146 -2.4632 2.00000
147 -2.4036 2.00000
148 -2.3358 2.00000
149 -2.1522 2.00000
150 -2.0796 2.00000
151 -2.0762 2.00000
152 -1.9826 2.00000
153 -1.9644 2.00000
154 -1.9308 2.00000
155 -1.9193 2.00000
156 -1.7895 2.00000
157 -1.7816 2.00000
158 -1.6951 2.00000
159 -1.6729 2.00000
160 -1.6215 2.00000
161 -1.5960 2.00000
162 -1.4629 2.00000
163 -1.4468 2.00000
164 -0.4669 0.40808
165 0.6217 -0.00000
166 0.6256 -0.00000
167 1.0925 -0.00000
168 1.0959 -0.00000
169 1.7961 -0.00000
170 1.8028 -0.00000
171 1.8575 -0.00000
172 1.8668 -0.00000
173 1.8809 -0.00000
174 1.8918 -0.00000
175 2.0448 -0.00000
176 2.0461 -0.00000
177 2.2406 -0.00000
178 2.2479 -0.00000
179 2.4302 -0.00000
180 2.4429 -0.00000
181 2.5091 -0.00000
182 2.5163 -0.00000
183 2.6100 -0.00000
184 2.6228 -0.00000
185 2.6349 -0.00000
186 2.6475 -0.00000
187 2.6486 -0.00000
188 2.6580 -0.00000
189 2.8504 -0.00000
190 2.8543 -0.00000
191 2.8908 -0.00000
192 2.8979 -0.00000
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195 3.5870 -0.00000
196 3.5899 -0.00000
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199 3.7377 -0.00000
200 3.7398 -0.00000
201 3.7549 -0.00000
202 3.7629 -0.00000
203 3.8719 -0.00000
204 3.8759 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2243 2.00000
2 -25.1994 2.00000
3 -24.6154 2.00000
4 -24.4999 2.00000
5 -24.2451 2.00000
6 -21.4416 2.00000
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11 -20.9258 2.00000
12 -20.9217 2.00000
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20 -20.4620 2.00000
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112 -4.3005 2.00000
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120 -4.0422 2.00000
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124 -3.7106 2.00000
125 -3.3964 2.00000
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128 -3.3245 2.00000
129 -3.2151 2.00000
130 -3.1986 2.00000
131 -3.1814 2.00000
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135 -2.9069 2.00000
136 -2.8934 2.00000
137 -2.7256 2.00000
138 -2.6997 2.00000
139 -2.6030 2.00000
140 -2.5650 2.00000
141 -2.5265 2.00000
142 -2.4647 2.00000
143 -2.4407 2.00000
144 -2.4193 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 27684.51276-33064.26160 27073.78820 50.58892 -49.01098 -155.05221
Hartree 32102.07307-26805.00585 31114.35793 44.78599 -48.39516 -97.69356
E(xc) -1327.70002 -1329.30218 -1327.13632 0.02082 0.04058 -0.19869
Local -64030.07184 55590.90832-62421.34896 -104.22201 97.65294 228.45519
n-local 898.67814 907.53065 907.57155 -1.37127 -0.09089 -0.30320
augment -27.48779 -17.29621 -24.94189 0.32509 0.28417 5.37463
Kinetic 4552.34699 4553.33382 4512.34808 9.91691 -0.64077 17.59202
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0920380 -19.5363873 -20.8047548 0.0444340 -0.1601072 -1.8258099
in kB -2.3553822 -14.8819836 -15.8481716 0.0338479 -0.1219628 -1.3908238
external PRESSURE = -11.0285125 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.404E+02 -.854E+02 0.314E+02 -.455E+02 0.863E+02 -.359E+02 0.513E+01 -.852E+00 0.451E+01 0.731E-05 -.142E-02 -.734E-04
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.108E+03 0.353E+02 -.526E+01 0.804E+00 -.466E+01 0.881E-04 0.964E-03 0.760E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.852E+00 0.470E+01 0.896E-04 0.821E-03 -.104E-03
0.418E+02 -.851E+02 -.289E+02 -.469E+02 0.862E+02 0.334E+02 0.510E+01 -.102E+01 -.450E+01 0.142E-03 -.143E-02 -.153E-03
0.390E+02 -.118E+03 -.144E+02 -.434E+02 0.122E+03 0.140E+02 0.514E+01 -.520E+01 0.562E+00 0.750E-04 -.176E-02 0.181E-03
-.415E+02 0.108E+03 -.312E+02 0.468E+02 -.109E+03 0.359E+02 -.528E+01 0.823E+00 -.471E+01 0.958E-04 0.813E-03 0.518E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.826E-04 0.955E-03 -.173E-04
-.433E+02 -.116E+03 0.161E+02 0.493E+02 0.121E+03 -.158E+02 -.602E+01 -.544E+01 -.347E+00 0.162E-03 -.158E-02 -.669E-04
0.382E+02 -.820E+02 0.297E+02 -.434E+02 0.830E+02 -.340E+02 0.518E+01 -.953E+00 0.437E+01 -.677E-04 -.140E-02 -.125E-03
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.806E+00 -.467E+01 0.644E-04 0.962E-03 0.599E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.836E+00 0.471E+01 0.771E-04 0.822E-03 -.927E-04
0.346E+02 -.844E+02 -.328E+02 -.396E+02 0.853E+02 0.373E+02 0.504E+01 -.909E+00 -.442E+01 0.835E-04 -.142E-02 -.144E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.843E+00 -.470E+01 0.600E-04 0.814E-03 0.220E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 0.318E-04 0.956E-03 0.258E-04
0.103E+02 -.139E+03 -.809E+01 -.110E+02 0.146E+03 0.860E+01 0.608E+00 -.688E+01 -.517E+00 -.230E-03 -.427E-02 0.244E-03
0.490E+01 -.487E+03 -.335E+01 -.431E+01 0.485E+03 0.289E+01 -.448E+00 0.147E+01 0.451E+00 -.306E-03 -.130E-01 0.538E-03
-.208E+03 -.743E+03 -.506E+02 0.249E+03 0.756E+03 0.441E+02 -.407E+02 -.130E+02 0.648E+01 0.487E-03 -.127E-01 0.236E-02
-.514E+02 -.770E+03 0.321E+03 0.605E+02 0.789E+03 -.363E+03 -.911E+01 -.185E+02 0.423E+02 -.950E-03 -.118E-01 -.294E-02
0.505E+02 -.776E+03 -.324E+03 -.604E+02 0.794E+03 0.367E+03 0.991E+01 -.180E+02 -.432E+02 0.895E-03 -.114E-01 0.295E-02
0.209E+03 -.742E+03 0.529E+02 -.250E+03 0.754E+03 -.475E+02 0.410E+02 -.126E+02 -.537E+01 -.304E-03 -.126E-01 -.122E-02
0.198E+03 -.700E+03 -.192E+03 -.211E+03 0.706E+03 0.203E+03 0.123E+02 -.570E+01 -.113E+02 -.187E-01 -.300E-02 0.188E-01
-.209E+03 -.682E+03 0.207E+03 0.221E+03 0.685E+03 -.219E+03 -.124E+02 -.304E+01 0.114E+02 0.186E-01 0.953E-04 -.175E-01
-----------------------------------------------------------------------------------------------
-.810E+02 0.491E+00 0.195E+01 -.142E-12 0.341E-12 0.142E-12 0.810E+02 -.422E+00 -.198E+01 0.104E-02 -.127E+00 0.306E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49674 7.76634 0.68762 0.000140 -0.001022 -0.003529
6.49892 9.75122 4.81892 -0.001955 -0.002784 0.009523
0.74797 7.76714 2.09399 0.002393 -0.000212 0.002111
0.75118 9.69742 3.44746 -0.003055 0.000368 -0.004707
6.54179 13.69097 4.70985 -0.001579 0.038803 0.027691
0.79187 13.60196 3.34422 -0.004347 0.020303 -0.019460
6.50730 11.59627 0.70652 -0.002113 0.003958 -0.006180
6.46849 5.79543 4.78968 0.002085 -0.004844 0.007677
0.75879 11.60209 2.09243 0.003705 -0.001812 0.000618
0.72168 5.77960 3.40610 0.002393 -0.008022 -0.009546
2.67768 16.64260 5.64824 0.016493 0.358244 -0.361026
6.49519 7.78293 6.11435 0.003006 0.001008 -0.000926
6.50661 9.70021 10.17547 -0.001082 0.000899 0.006208
0.74849 7.78450 7.51122 0.002814 -0.000811 0.007385
0.75778 9.75785 8.80027 0.000050 -0.007685 -0.015694
6.51225 13.58861 10.28610 -0.039329 0.033748 0.023470
0.74990 13.68019 8.91730 -0.008905 -0.143405 0.126620
6.51136 11.74793 6.10068 0.000626 -0.008278 -0.000490
6.46842 5.77668 10.21730 0.001169 -0.006744 0.004377
0.75666 11.75024 7.50940 -0.007563 -0.028580 0.016935
0.72097 5.79597 8.83315 0.001280 -0.003467 -0.012715
2.66316 7.76520 0.68783 0.003188 -0.001116 -0.002892
2.67004 9.74466 4.81536 -0.002206 0.000285 0.007048
4.58006 7.76338 2.09127 -0.001600 0.000433 0.004580
4.58609 9.69372 3.44332 0.001125 0.000858 -0.004689
2.72304 13.64443 4.69249 0.006325 0.090970 0.041321
4.63861 13.59738 3.33007 0.005999 0.007032 -0.039360
2.67129 11.59399 0.71071 0.009360 0.008323 -0.004509
2.63851 5.79303 4.78932 0.001475 -0.005224 0.006764
4.59365 11.59680 2.08596 -0.003125 -0.008874 0.000767
4.55371 5.77531 3.40283 0.002223 -0.003918 -0.004726
2.66505 7.77955 6.11505 -0.000262 0.001914 -0.002124
2.66986 9.69929 10.17718 0.000665 0.004058 0.012133
4.58040 7.78450 7.51290 0.002256 0.000497 0.002187
4.58852 9.75478 8.80666 -0.002937 -0.001257 -0.005274
2.66238 13.58662 10.29518 -0.001669 0.006456 0.023959
4.57576 13.64751 8.93474 -0.015844 0.046793 -0.005353
2.67589 11.73113 6.10871 -0.001472 -0.003141 0.013256
2.63576 5.77582 10.21792 -0.000807 -0.008021 0.005620
4.59469 11.73965 7.50559 0.001027 0.005169 0.003351
4.55211 5.79606 8.83435 0.001264 -0.006250 -0.009454
4.62678 16.67036 8.02561 -0.026213 0.133943 0.017123
2.77033 15.01882 5.62146 0.173746 0.020022 -0.027113
0.85549 14.93018 2.30666 -0.011486 -0.018352 0.020924
2.55367 4.49798 5.86980 0.002464 0.008285 -0.007819
0.63704 4.47128 2.34146 -0.000662 0.004385 0.005027
2.76276 14.90727 0.49858 0.016108 -0.026814 -0.025908
0.85500 15.07814 8.05640 -0.808177 1.148916 -0.294105
2.55243 4.46796 0.44561 0.000200 0.003986 -0.005971
0.63837 4.50423 7.74858 0.000601 0.002935 0.007394
6.45505 15.08896 5.60089 0.004378 0.001722 -0.000420
4.70477 14.90807 2.27477 -0.017997 -0.010538 0.046726
6.38543 4.50223 5.87229 0.000424 0.005720 -0.008635
4.47013 4.46608 2.33931 -0.000787 0.007637 0.007059
6.60581 14.91946 0.48076 0.019832 -0.025294 -0.032634
4.53212 15.04654 8.04907 -0.033770 0.015160 -0.032107
6.38607 4.46909 0.44554 -0.000813 0.007153 -0.006163
4.46928 4.50515 7.74904 0.000703 0.003557 0.006834
0.09003 15.02068 1.65373 0.001986 -0.003661 0.003385
7.14630 4.41995 6.52466 0.002020 -0.000254 -0.001192
1.39565 4.38317 1.68930 0.002674 0.002058 -0.000803
2.00079 15.02209 1.15084 -0.003167 -0.002637 -0.002715
0.12555 15.77049 7.99783 0.807896 -0.924968 0.161036
7.14356 4.38493 1.09989 0.003001 0.000490 -0.002129
1.39957 4.41994 7.09720 0.001688 0.000045 -0.000065
7.20003 15.72419 5.62505 -0.006564 -0.023633 -0.041611
3.92677 15.01318 1.63773 -0.000005 -0.000295 0.004003
3.31370 4.41560 6.52279 0.004151 0.000905 -0.000885
5.22788 4.38015 1.68558 0.002565 0.002094 0.002688
5.83976 15.01942 1.13501 -0.011870 0.004515 0.001110
3.31143 4.38098 1.09759 0.001855 0.000743 0.000824
5.23046 4.42229 7.09726 0.003172 -0.000721 0.000600
3.51433 18.39514 6.94133 -0.063491 0.312619 0.001349
3.60764 17.37016 6.86344 0.140335 -0.985779 -0.009287
6.19070 17.02202 7.81495 0.025089 -0.018581 -0.000582
2.99132 17.23326 4.18249 0.058317 -0.230419 0.389427
4.30610 17.24783 9.48121 0.009648 -0.014576 -0.029676
1.11304 16.97967 5.82560 -0.305450 0.054148 0.036645
3.22872 20.08607 7.23910 -0.028301 0.075831 0.021158
4.42761 20.16456 6.14864 0.064688 0.095000 -0.044437
-----------------------------------------------------------------------------------
total drift: -0.011467 -0.058053 -0.021311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3677581947 eV
energy without entropy= -444.3473213695 energy(sigma->0) = -444.36094592
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.928 0.150 1.787
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.627 0.949 0.478 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.789
17 0.705 0.930 0.169 1.804
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.920 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.163 1.783
27 0.709 0.929 0.151 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.151 1.790
37 0.704 0.916 0.164 1.784
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.950 0.481 2.058
43 1.235 2.973 0.005 4.214
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.243 2.934 0.009 4.186
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.194
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.976 0.005 4.216
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.138 0.005 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.151
74 0.959 2.262 0.008 3.229
75 1.472 3.754 0.005 5.230
76 1.474 3.745 0.005 5.224
77 1.474 3.750 0.006 5.230
78 1.471 3.758 0.005 5.235
79 1.503 3.557 0.004 5.065
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.81 110.37 4.99 177.18
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 831.195
User time (sec): 828.811
System time (sec): 2.384
Elapsed time (sec): 831.430
Maximum memory used (kb): 1583892.
Average memory used (kb): N/A
Minor page faults: 181657
Major page faults: 0
Voluntary context switches: 9714