iterations/neb0_image03_iter1_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 07:51:33
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 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 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.351 0.657 0.519- 76 1.52 78 1.64 43 1.64 74 1.70
12 0.848 0.308 0.564- 2 2.35 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 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.100 0.541 0.821- 48 1.63 16 2.36 36 2.38 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.605 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.659 0.741- 77 1.60 75 1.61 56 1.64 74 1.69
43 0.350 0.592 0.522- 26 1.64 11 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.107 0.598 0.753- 63 0.83 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.523- 66 0.97 5 1.64
52 0.615 0.589 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.043 0.623 0.731- 48 0.83
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.524- 51 0.97
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.734 0.642- 74 1.24
74 0.467 0.685 0.633- 73 1.24 42 1.69 11 1.70
75 0.803 0.674 0.721- 42 1.61
76 0.361 0.681 0.390- 11 1.52
77 0.556 0.681 0.876- 42 1.60
78 0.145 0.669 0.550- 11 1.64
79 0.426 0.793 0.666-
80 0.567 0.762 0.540-
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)
0.848233870 0.307017170 0.063133730
0.848645580 0.385116530 0.444533880
0.098075680 0.306954760 0.193012020
0.098475840 0.383084220 0.317982400
0.855378270 0.541371430 0.436184050
0.103257900 0.537261950 0.307450060
0.848540540 0.458215680 0.065602200
0.844570700 0.229158620 0.442056560
0.099070860 0.458254480 0.192764440
0.094539030 0.228492920 0.314110410
0.350573590 0.656507750 0.518616950
0.848284020 0.307580910 0.564405690
0.849203090 0.383474610 0.938926860
0.098215730 0.307977950 0.693578520
0.099368950 0.386103520 0.812340700
0.850655220 0.536871950 0.949731620
0.099746010 0.541218480 0.821497780
0.850197700 0.464036350 0.562218390
0.844563090 0.228414960 0.942731910
0.099444540 0.464641780 0.692252950
0.094599060 0.229295810 0.815030990
0.348065290 0.306990670 0.063187930
0.348937490 0.384728590 0.444095850
0.598207430 0.306993780 0.192832710
0.599059000 0.383166350 0.317749680
0.353779590 0.539212370 0.434142250
0.605479960 0.538673890 0.309020610
0.350137800 0.458081460 0.066502000
0.344607130 0.228983430 0.442008300
0.600184950 0.458954100 0.194585450
0.594615190 0.228508240 0.313944800
0.348098830 0.307347630 0.564388930
0.349226140 0.383485960 0.939204070
0.598168270 0.307741250 0.693333190
0.599221610 0.385627330 0.812420410
0.349293380 0.536672270 0.951107820
0.598087520 0.539628230 0.822699130
0.349740990 0.463181670 0.562827230
0.344511890 0.228403360 0.942820880
0.600093520 0.463933630 0.692002780
0.594502810 0.229175060 0.815035000
0.600897550 0.659387340 0.740741260
0.349531290 0.591733480 0.521912690
0.112018150 0.589541500 0.211668290
0.333640440 0.177737620 0.541268050
0.083502330 0.176822190 0.216041210
0.361252260 0.588858040 0.046133750
0.107058530 0.598195190 0.752520370
0.333544480 0.176808860 0.041093990
0.083757160 0.178431580 0.714704660
0.850770180 0.594508240 0.522631370
0.615103110 0.589225250 0.209241670
0.833596610 0.178006490 0.541571330
0.583770800 0.176834980 0.215875620
0.862014310 0.589380260 0.044114250
0.592547960 0.594814120 0.742867900
0.833745270 0.176830820 0.041043840
0.583612490 0.178269150 0.714851240
0.012125640 0.593440150 0.151584900
0.932844010 0.174738430 0.601772270
0.182469200 0.173308470 0.155863600
0.261691800 0.593430850 0.106457790
0.043126440 0.622712160 0.730862230
0.932606650 0.173417140 0.101372790
0.183122240 0.174953710 0.654674670
0.943008220 0.620981620 0.523663030
0.513259460 0.593574290 0.150953270
0.432745060 0.174452040 0.601542050
0.682661570 0.173364410 0.155600410
0.762331410 0.593371300 0.105040730
0.432575150 0.173339770 0.101249600
0.682923890 0.174916880 0.654723960
0.454250960 0.733885670 0.642173940
0.466944090 0.685352260 0.633335520
0.803166750 0.674289760 0.721350840
0.361185060 0.680831740 0.390184400
0.556448450 0.680794600 0.875544030
0.144926350 0.668524430 0.549946780
0.426484410 0.792821630 0.665863360
0.567124910 0.762006750 0.540138500
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)
0.84823387 0.30701717 0.06313373
0.84864558 0.38511653 0.44453388
0.09807568 0.30695476 0.19301202
0.09847584 0.38308422 0.31798240
0.85537827 0.54137143 0.43618405
0.10325790 0.53726195 0.30745006
0.84854054 0.45821568 0.06560220
0.84457070 0.22915862 0.44205656
0.09907086 0.45825448 0.19276444
0.09453903 0.22849292 0.31411041
0.35057359 0.65650775 0.51861695
0.84828402 0.30758091 0.56440569
0.84920309 0.38347461 0.93892686
0.09821573 0.30797795 0.69357852
0.09936895 0.38610352 0.81234070
0.85065522 0.53687195 0.94973162
0.09974601 0.54121848 0.82149778
0.85019770 0.46403635 0.56221839
0.84456309 0.22841496 0.94273191
0.09944454 0.46464178 0.69225295
0.09459906 0.22929581 0.81503099
0.34806529 0.30699067 0.06318793
0.34893749 0.38472859 0.44409585
0.59820743 0.30699378 0.19283271
0.59905900 0.38316635 0.31774968
0.35377959 0.53921237 0.43414225
0.60547996 0.53867389 0.30902061
0.35013780 0.45808146 0.06650200
0.34460713 0.22898343 0.44200830
0.60018495 0.45895410 0.19458545
0.59461519 0.22850824 0.31394480
0.34809883 0.30734763 0.56438893
0.34922614 0.38348596 0.93920407
0.59816827 0.30774125 0.69333319
0.59922161 0.38562733 0.81242041
0.34929338 0.53667227 0.95110782
0.59808752 0.53962823 0.82269913
0.34974099 0.46318167 0.56282723
0.34451189 0.22840336 0.94282088
0.60009352 0.46393363 0.69200278
0.59450281 0.22917506 0.81503500
0.60089755 0.65938734 0.74074126
0.34953129 0.59173348 0.52191269
0.11201815 0.58954150 0.21166829
0.33364044 0.17773762 0.54126805
0.08350233 0.17682219 0.21604121
0.36125226 0.58885804 0.04613375
0.10705853 0.59819519 0.75252037
0.33354448 0.17680886 0.04109399
0.08375716 0.17843158 0.71470466
0.85077018 0.59450824 0.52263137
0.61510311 0.58922525 0.20924167
0.83359661 0.17800649 0.54157133
0.58377080 0.17683498 0.21587562
0.86201431 0.58938026 0.04411425
0.59254796 0.59481412 0.74286790
0.83374527 0.17683082 0.04104384
0.58361249 0.17826915 0.71485124
0.01212564 0.59344015 0.15158490
0.93284401 0.17473843 0.60177227
0.18246920 0.17330847 0.15586360
0.26169180 0.59343085 0.10645779
0.04312644 0.62271216 0.73086223
0.93260665 0.17341714 0.10137279
0.18312224 0.17495371 0.65467467
0.94300822 0.62098162 0.52366303
0.51325946 0.59357429 0.15095327
0.43274506 0.17445204 0.60154205
0.68266157 0.17336441 0.15560041
0.76233141 0.59337130 0.10504073
0.43257515 0.17333977 0.10124960
0.68292389 0.17491688 0.65472396
0.45425096 0.73388567 0.64217394
0.46694409 0.68535226 0.63333552
0.80316675 0.67428976 0.72135084
0.36118506 0.68083174 0.39018440
0.55644845 0.68079460 0.87554403
0.14492635 0.66852443 0.54994678
0.42648441 0.79282163 0.66586336
0.56712491 0.76200675 0.54013850
position of ions in cartesian coordinates (Angst):
6.50010097 7.77557825 0.68419665
6.50325594 9.75353826 4.81752924
0.75156374 7.77399764 2.09172144
0.75463021 9.70206757 3.44605794
6.55484922 13.71088111 4.72703996
0.79127561 13.60680360 3.33191624
6.50245101 11.60486195 0.71094810
6.47202973 5.80371704 4.79068188
0.75918991 11.60584461 2.08903836
0.72446204 5.78685739 3.40409618
2.68648048 16.62684658 5.62038673
6.50048527 7.78985564 6.11661121
6.50752820 9.71195467 10.17539450
0.75263696 7.79991116 7.51649075
0.76147420 9.77853497 8.80354737
6.51865602 13.59692638 10.29248850
0.76436365 13.70700747 8.90278503
6.51514999 11.75227741 6.09290687
6.47197141 5.78488296 10.21663082
0.76205345 11.76761065 7.50212520
0.72492206 5.80719154 8.83270275
2.66725912 7.77490711 0.68478403
2.67394288 9.74371322 4.81278219
4.58412336 7.77498587 2.08977821
4.59064902 9.70414761 3.44353590
2.71104838 13.65620033 4.70491244
4.63985348 13.64256267 3.34893670
2.68314098 11.60146267 0.72069946
2.64075890 5.79928014 4.79015887
4.59927729 11.62356333 2.10877311
4.55659566 5.78724539 3.40230142
2.66751614 7.78394755 6.11642958
2.67615483 9.71224212 10.17839870
4.58382327 7.79391645 7.51383205
4.59189512 9.76647489 8.80441121
2.67667010 13.59186924 10.30740273
4.58320447 13.66673248 8.91580437
2.68010018 11.73063161 6.09950503
2.64002906 5.78458918 10.21759501
4.59857665 11.74967590 7.49941405
4.55573448 5.80413340 8.83274620
4.60473802 16.69977565 8.02760563
2.67849323 14.98636046 5.65610352
0.85840629 14.93084594 2.29390429
2.55672006 4.50141851 5.86586259
0.63988671 4.47823415 2.34129476
2.76831219 14.91353649 0.49996344
0.82040022 15.15001102 8.15525890
2.55598470 4.47789655 0.44534625
0.64183949 4.51899388 7.74544022
6.51953697 15.05663459 5.66389204
4.71359664 14.92283653 2.26760638
6.38793418 4.50822797 5.86914931
4.47349402 4.47855807 2.33950022
6.60570186 14.92676234 0.47807760
4.54075427 15.06438137 8.05065258
6.38907338 4.47845271 0.44480277
4.47228087 4.51488015 7.74702875
0.09291999 15.02958393 1.64276497
7.14847693 4.42546043 6.52156255
1.39827973 4.38924497 1.68913436
2.00537043 15.02934839 1.15371075
0.33048222 15.77093271 7.92054401
7.14665802 4.39199717 1.09860328
1.40328404 4.43091265 7.09487961
7.22636629 15.72710470 5.67507241
3.93315857 15.03298118 1.63591983
3.31616867 4.41820726 6.51906760
5.23130388 4.39066172 1.68628210
5.84182183 15.02784022 1.13835370
3.31486663 4.39003768 1.09726824
5.23331406 4.42997989 7.09541378
3.48097053 18.58653526 6.95940595
3.57823926 17.35736841 6.86362170
6.15474712 17.07719732 7.81746660
2.76779723 17.24288081 4.22852979
4.26412012 17.24194020 9.48849829
1.11058511 16.93118342 5.95991624
3.26819268 20.07915917 7.21613436
4.34593490 19.29873535 5.85362136
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2363
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103150E+04 (-0.1160569E+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 = 22354.75769215
-Hartree energ DENC = -36526.54621214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02368991
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00764869
eigenvalues EBANDS = -535.18024370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.14992779 eV
energy without entropy = 2103.14227910 energy(sigma->0) = 2103.14737822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2241449E+04 (-0.2153507E+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 = 22354.75769215
-Hartree energ DENC = -36526.54621214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02368991
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01303719
eigenvalues EBANDS = -2776.63436437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.29880439 eV
energy without entropy = -138.31184157 energy(sigma->0) = -138.30315012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3256570E+03 (-0.3215894E+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 = 22354.75769215
-Hartree energ DENC = -36526.54621214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02368991
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03144441
eigenvalues EBANDS = -3102.24685845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.95578006 eV
energy without entropy = -463.92433565 energy(sigma->0) = -463.94529859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1265641E+02 (-0.1261167E+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 = 22354.75769215
-Hartree energ DENC = -36526.54621214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02368991
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03039007
eigenvalues EBANDS = -3114.90432246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.61218973 eV
energy without entropy = -476.58179966 energy(sigma->0) = -476.60205971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4420471E+00 (-0.4418171E+00)
number of electron 325.9999796 magnetization
augmentation part 12.3743041 magnetization
Broyden mixing:
rms(total) = 0.43522E+01 rms(broyden)= 0.43492E+01
rms(prec ) = 0.45521E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -36526.54621214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02368991
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03034213
eigenvalues EBANDS = -3115.34641753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.05423686 eV
energy without entropy = -477.02389473 energy(sigma->0) = -477.04412281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2873404E+02 (-0.1481694E+02)
number of electron 325.9999779 magnetization
augmentation part 7.9338563 magnetization
Broyden mixing:
rms(total) = 0.41013E+01 rms(broyden)= 0.40989E+01
rms(prec ) = 0.45014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -36918.68973425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.23714634
PAW double counting = 20022.45175885 -19354.03795259
entropy T*S EENTRO = 0.05552526
eigenvalues EBANDS = -2714.97650666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.32019669 eV
energy without entropy = -448.37572196 energy(sigma->0) = -448.33870512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5032941E+01 (-0.1879531E+02)
number of electron 325.9999843 magnetization
augmentation part 9.6783114 magnetization
Broyden mixing:
rms(total) = 0.21815E+01 rms(broyden)= 0.21781E+01
rms(prec ) = 0.23175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
1.1679 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -36955.89658691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78516727
PAW double counting = 23685.88695842 -23015.56997068
entropy T*S EENTRO = -0.01900284
eigenvalues EBANDS = -2683.17926940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.35313779 eV
energy without entropy = -453.33413495 energy(sigma->0) = -453.34680351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6411330E+01 (-0.1024630E+01)
number of electron 325.9999839 magnetization
augmentation part 9.7046839 magnetization
Broyden mixing:
rms(total) = 0.13553E+01 rms(broyden)= 0.13552E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
0.4094 0.9601 1.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37007.89711655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.76442297
PAW double counting = 29324.13499705 -28654.82390127
entropy T*S EENTRO = -0.01073425
eigenvalues EBANDS = -2628.74904191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.94180760 eV
energy without entropy = -446.93107335 energy(sigma->0) = -446.93822952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2611677E+01 (-0.1796542E+01)
number of electron 325.9999813 magnetization
augmentation part 8.8775537 magnetization
Broyden mixing:
rms(total) = 0.11926E+01 rms(broyden)= 0.11840E+01
rms(prec ) = 0.12498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8919
1.9548 0.9757 0.3931 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37032.14093751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92490983
PAW double counting = 34982.30746090 -34314.23185863
entropy T*S EENTRO = 0.01042509
eigenvalues EBANDS = -2606.83969707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33013104 eV
energy without entropy = -444.34055613 energy(sigma->0) = -444.33360607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7993348E+00 (-0.3926698E+00)
number of electron 325.9999817 magnetization
augmentation part 8.8735685 magnetization
Broyden mixing:
rms(total) = 0.10812E+01 rms(broyden)= 0.10805E+01
rms(prec ) = 0.11364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
1.9090 0.9706 0.4072 0.4496 0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37034.98603424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99959098
PAW double counting = 35166.61484860 -34498.29181873
entropy T*S EENTRO = 0.02037752
eigenvalues EBANDS = -2603.52732669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.53079620 eV
energy without entropy = -443.55117372 energy(sigma->0) = -443.53758871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.6156422E+00 (-0.4461754E-01)
number of electron 325.9999811 magnetization
augmentation part 8.8902527 magnetization
Broyden mixing:
rms(total) = 0.98055E+00 rms(broyden)= 0.97994E+00
rms(prec ) = 0.10406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
1.6073 1.0480 1.0480 0.9231 0.4144 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37035.11094744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89017183
PAW double counting = 34899.40959824 -34230.82762916
entropy T*S EENTRO = 0.02106261
eigenvalues EBANDS = -2602.93697643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.91515399 eV
energy without entropy = -442.93621660 energy(sigma->0) = -442.92217486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1224026E+01 (-0.2588699E+01)
number of electron 325.9999840 magnetization
augmentation part 9.6785840 magnetization
Broyden mixing:
rms(total) = 0.10009E+01 rms(broyden)= 0.99058E+00
rms(prec ) = 0.11144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
2.1600 1.0222 1.0222 0.7624 0.7624 0.4023 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37040.91323994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10187466
PAW double counting = 33848.87560319 -33179.54840151
entropy T*S EENTRO = 0.00541667
eigenvalues EBANDS = -2598.29999905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13917963 eV
energy without entropy = -444.14459631 energy(sigma->0) = -444.14098519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1619274E+01 (-0.1373013E+00)
number of electron 325.9999821 magnetization
augmentation part 9.3817042 magnetization
Broyden mixing:
rms(total) = 0.85540E+00 rms(broyden)= 0.85172E+00
rms(prec ) = 0.91475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
2.1600 1.0222 1.0222 0.7624 0.7624 0.4023 0.3074 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37041.40556679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56834975
PAW double counting = 34955.74062893 -34286.59550793
entropy T*S EENTRO = -0.00987569
eigenvalues EBANDS = -2597.45750051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.51990589 eV
energy without entropy = -442.51003020 energy(sigma->0) = -442.51661400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1642855E+00 (-0.3273848E-01)
number of electron 325.9999819 magnetization
augmentation part 9.3152197 magnetization
Broyden mixing:
rms(total) = 0.70717E+00 rms(broyden)= 0.70701E+00
rms(prec ) = 0.75897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.1509 1.0189 1.0189 0.7690 0.7690 0.4026 0.3072 0.0704 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37041.27653746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63629094
PAW double counting = 34980.14869287 -34311.01837839
entropy T*S EENTRO = -0.03041712
eigenvalues EBANDS = -2597.45483757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.35562037 eV
energy without entropy = -442.32520325 energy(sigma->0) = -442.34548133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.7031319E-03 (-0.9222990E-03)
number of electron 325.9999819 magnetization
augmentation part 9.3169931 magnetization
Broyden mixing:
rms(total) = 0.70275E+00 rms(broyden)= 0.70274E+00
rms(prec ) = 0.75484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
2.0459 1.0695 1.0695 0.7888 0.7888 0.4046 0.4046 0.4002 0.3115 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37040.83728022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61047278
PAW double counting = 34956.22094265 -34287.07531236
entropy T*S EENTRO = -0.03180471
eigenvalues EBANDS = -2597.88150173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.35491724 eV
energy without entropy = -442.32311253 energy(sigma->0) = -442.34431567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.4012808E-01 (-0.5043820E-02)
number of electron 325.9999822 magnetization
augmentation part 9.3536899 magnetization
Broyden mixing:
rms(total) = 0.63635E+00 rms(broyden)= 0.63616E+00
rms(prec ) = 0.68546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
2.1600 2.1600 1.1338 0.8690 0.8690 0.7955 0.5131 0.5131 0.3982 0.3219
0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37036.37457214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37162124
PAW double counting = 34583.86407138 -33914.54735846
entropy T*S EENTRO = -0.05377194
eigenvalues EBANDS = -2602.21434558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.31478915 eV
energy without entropy = -442.26101721 energy(sigma->0) = -442.29686517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3498626E-01 (-0.9751392E-01)
number of electron 325.9999825 magnetization
augmentation part 9.2701437 magnetization
Broyden mixing:
rms(total) = 0.29337E+00 rms(broyden)= 0.28275E+00
rms(prec ) = 0.29187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
2.2645 1.8216 1.2001 0.8507 0.8507 0.8686 0.4886 0.4886 0.4208 0.3583
0.3353 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37026.00100216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23811028
PAW double counting = 34059.03067492 -33389.30779557
entropy T*S EENTRO = -0.06720160
eigenvalues EBANDS = -2612.81215511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.27980289 eV
energy without entropy = -442.21260129 energy(sigma->0) = -442.25740236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1324771E+00 (-0.1997688E-01)
number of electron 325.9999827 magnetization
augmentation part 9.3845331 magnetization
Broyden mixing:
rms(total) = 0.46251E+00 rms(broyden)= 0.46209E+00
rms(prec ) = 0.49538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
2.3201 1.5294 1.5294 0.8987 0.8987 0.7957 0.5493 0.5493 0.4635 0.4635
0.4078 0.3248 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37028.71285298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26889256
PAW double counting = 34257.40031532 -33587.75272341
entropy T*S EENTRO = -0.08296651
eigenvalues EBANDS = -2610.17251136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.41228002 eV
energy without entropy = -442.32931352 energy(sigma->0) = -442.38462452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.6077000E-01 (-0.1329403E-01)
number of electron 325.9999824 magnetization
augmentation part 9.2836576 magnetization
Broyden mixing:
rms(total) = 0.24434E+00 rms(broyden)= 0.24256E+00
rms(prec ) = 0.25266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
2.5110 1.3325 1.3325 1.2435 1.2435 0.7649 0.6581 0.6581 0.5910 0.5910
0.3986 0.3373 0.3373 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37028.55814815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37127472
PAW double counting = 34388.01699523 -33718.39811059
entropy T*S EENTRO = -0.06126538
eigenvalues EBANDS = -2610.36182220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.35151002 eV
energy without entropy = -442.29024464 energy(sigma->0) = -442.33108823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1460473E-01 (-0.1188327E-01)
number of electron 325.9999824 magnetization
augmentation part 9.3021285 magnetization
Broyden mixing:
rms(total) = 0.29564E+00 rms(broyden)= 0.29489E+00
rms(prec ) = 0.31666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
2.5093 1.2814 1.2814 0.9640 0.9640 1.0998 1.0998 0.7910 0.7910 0.5387
0.5387 0.3949 0.3470 0.3470 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37033.95715127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63289100
PAW double counting = 34800.10252102 -34130.64357448
entropy T*S EENTRO = -0.07600293
eigenvalues EBANDS = -2605.06436445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36611475 eV
energy without entropy = -442.29011182 energy(sigma->0) = -442.34078044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1979887E-01 (-0.1971367E-01)
number of electron 325.9999822 magnetization
augmentation part 9.1691083 magnetization
Broyden mixing:
rms(total) = 0.18476E+00 rms(broyden)= 0.17918E+00
rms(prec ) = 0.19151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
2.4861 1.7616 1.7616 1.5226 1.0692 0.8791 0.8791 0.7223 0.6800 0.6800
0.5590 0.5590 0.3975 0.3282 0.3282 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37031.79757078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63805963
PAW double counting = 34814.76130662 -34145.28881285
entropy T*S EENTRO = -0.02393054
eigenvalues EBANDS = -2607.27493432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.34631588 eV
energy without entropy = -442.32238534 energy(sigma->0) = -442.33833903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1765427E-02 (-0.5180931E-02)
number of electron 325.9999822 magnetization
augmentation part 9.2263359 magnetization
Broyden mixing:
rms(total) = 0.55039E-01 rms(broyden)= 0.52921E-01
rms(prec ) = 0.56519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
2.5575 1.8417 1.8417 1.3924 1.2530 0.9220 0.9220 0.5677 0.5677 0.6754
0.6754 0.6211 0.6211 0.3965 0.3320 0.3320 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37035.02016490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76954993
PAW double counting = 35034.59235192 -34365.21819250
entropy T*S EENTRO = -0.04986962
eigenvalues EBANDS = -2604.06132250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.34808131 eV
energy without entropy = -442.29821169 energy(sigma->0) = -442.33145810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1033423E-01 (-0.1248733E-02)
number of electron 325.9999822 magnetization
augmentation part 9.1933936 magnetization
Broyden mixing:
rms(total) = 0.53133E-01 rms(broyden)= 0.52717E-01
rms(prec ) = 0.57596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
2.5672 1.8604 1.8604 1.3511 1.3511 0.8785 0.8785 0.7995 0.7995 0.6787
0.6787 0.5509 0.5509 0.5492 0.3973 0.3278 0.3278 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37035.77355919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83304520
PAW double counting = 35096.51294506 -34427.17994344
entropy T*S EENTRO = -0.03775317
eigenvalues EBANDS = -2603.35271635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.35841554 eV
energy without entropy = -442.32066237 energy(sigma->0) = -442.34583115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2775051E-03 (-0.2514192E-03)
number of electron 325.9999822 magnetization
augmentation part 9.1861229 magnetization
Broyden mixing:
rms(total) = 0.79354E-01 rms(broyden)= 0.79206E-01
rms(prec ) = 0.85701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
2.6376 2.1475 2.1475 1.6126 1.3470 1.3470 0.9204 0.9204 0.8132 0.8132
0.5604 0.5604 0.6266 0.6266 0.6347 0.3969 0.3294 0.3294 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37035.75753122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83917655
PAW double counting = 35082.25740908 -34412.92869137
entropy T*S EENTRO = -0.03336407
eigenvalues EBANDS = -2603.37525837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.35869305 eV
energy without entropy = -442.32532898 energy(sigma->0) = -442.34757169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1404572E-02 (-0.3645448E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2024466 magnetization
Broyden mixing:
rms(total) = 0.29214E-01 rms(broyden)= 0.28793E-01
rms(prec ) = 0.30916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
2.9678 2.4540 1.9811 1.9811 1.4847 1.4847 0.9158 0.9158 0.7990 0.7291
0.7291 0.5615 0.5615 0.6238 0.6238 0.6157 0.3970 0.3293 0.3293 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37036.90038228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88392946
PAW double counting = 35123.68524928 -34454.38116617
entropy T*S EENTRO = -0.04034904
eigenvalues EBANDS = -2602.24413609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.35728848 eV
energy without entropy = -442.31693944 energy(sigma->0) = -442.34383880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5269327E-02 (-0.3738177E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2187452 magnetization
Broyden mixing:
rms(total) = 0.30598E-01 rms(broyden)= 0.29611E-01
rms(prec ) = 0.32305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
3.0138 2.3530 2.0812 2.0812 1.4371 1.4371 0.9351 0.9351 0.7543 0.7543
0.6685 0.6685 0.6791 0.6791 0.5603 0.5603 0.5981 0.3969 0.3293 0.3293
0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.79098577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91735264
PAW double counting = 35168.83475364 -34499.55325297
entropy T*S EENTRO = -0.04788561
eigenvalues EBANDS = -2601.36210609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36255780 eV
energy without entropy = -442.31467220 energy(sigma->0) = -442.34659593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6315868E-03 (-0.2032853E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2042571 magnetization
Broyden mixing:
rms(total) = 0.18333E-01 rms(broyden)= 0.17943E-01
rms(prec ) = 0.19211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
3.5224 2.3154 2.0844 2.0844 1.4190 1.4190 1.1654 1.1654 0.9152 0.9152
0.8597 0.7472 0.7472 0.5612 0.5612 0.6433 0.6433 0.5771 0.3970 0.3293
0.3293 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.48164894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91211235
PAW double counting = 35155.75552027 -34486.47069145
entropy T*S EENTRO = -0.04206139
eigenvalues EBANDS = -2601.67598658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36318939 eV
energy without entropy = -442.32112800 energy(sigma->0) = -442.34916892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1400699E-02 (-0.4391132E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2082647 magnetization
Broyden mixing:
rms(total) = 0.71902E-02 rms(broyden)= 0.71182E-02
rms(prec ) = 0.76371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0610
3.5048 2.5345 1.9564 1.9564 1.4542 1.4542 1.2211 1.2211 0.9146 0.9146
0.8005 0.8005 0.7281 0.7281 0.5612 0.5612 0.6562 0.6562 0.5601 0.1636
0.3970 0.3293 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.75139651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92191213
PAW double counting = 35157.70356124 -34488.42920667
entropy T*S EENTRO = -0.04415722
eigenvalues EBANDS = -2601.40486942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36459009 eV
energy without entropy = -442.32043287 energy(sigma->0) = -442.34987102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3693193E-03 (-0.9527777E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2096603 magnetization
Broyden mixing:
rms(total) = 0.75568E-02 rms(broyden)= 0.74973E-02
rms(prec ) = 0.79475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
3.9571 2.6206 1.9843 1.9843 1.8878 1.3139 1.3139 0.9220 0.9220 0.9739
0.9739 0.9049 0.9049 0.7464 0.7464 0.5612 0.5612 0.6522 0.6522 0.5734
0.1636 0.3970 0.3293 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.77990527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91838486
PAW double counting = 35150.37593738 -34481.10164964
entropy T*S EENTRO = -0.04499780
eigenvalues EBANDS = -2601.37229529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36495941 eV
energy without entropy = -442.31996160 energy(sigma->0) = -442.34996014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4094990E-03 (-0.2120704E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2131162 magnetization
Broyden mixing:
rms(total) = 0.14740E-01 rms(broyden)= 0.14674E-01
rms(prec ) = 0.15773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
3.9839 3.0621 2.2201 2.0304 2.0304 1.5750 1.5750 0.9277 0.9277 0.9912
0.9912 0.9026 0.8598 0.8598 0.7419 0.7419 0.5612 0.5612 0.6544 0.6544
0.5691 0.1636 0.3970 0.3293 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.82821958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91674323
PAW double counting = 35147.34590335 -34478.06980248
entropy T*S EENTRO = -0.04647829
eigenvalues EBANDS = -2601.32308150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36536891 eV
energy without entropy = -442.31889062 energy(sigma->0) = -442.34987614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.7127076E-04 (-0.2041860E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2105839 magnetization
Broyden mixing:
rms(total) = 0.40784E-02 rms(broyden)= 0.39300E-02
rms(prec ) = 0.42935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
5.0450 2.6361 2.5075 2.0114 2.0114 1.6076 1.6076 0.9205 0.9205 1.0315
1.0315 0.9393 0.9393 0.8475 0.8475 0.7479 0.7479 0.5612 0.5612 0.6505
0.6505 0.5695 0.1636 0.3970 0.3293 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.61375232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90686579
PAW double counting = 35134.42064124 -34465.13736389
entropy T*S EENTRO = -0.04530732
eigenvalues EBANDS = -2601.53609003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36544018 eV
energy without entropy = -442.32013286 energy(sigma->0) = -442.35033774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2607271E-03 (-0.3002138E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2108480 magnetization
Broyden mixing:
rms(total) = 0.48403E-02 rms(broyden)= 0.48394E-02
rms(prec ) = 0.52612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
5.4192 2.7329 2.7329 1.9498 1.9498 1.7749 1.7749 1.0436 1.0436 0.9256
0.9256 1.0621 1.0621 0.8977 0.8977 0.7543 0.7543 0.5612 0.5612 0.7516
0.6528 0.6528 0.5691 0.1636 0.3970 0.3293 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.59443762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90551347
PAW double counting = 35133.74018215 -34464.45551470
entropy T*S EENTRO = -0.04545813
eigenvalues EBANDS = -2601.55555243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36570090 eV
energy without entropy = -442.32024278 energy(sigma->0) = -442.35054819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.8596706E-04 (-0.2048753E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2125303 magnetization
Broyden mixing:
rms(total) = 0.85806E-02 rms(broyden)= 0.85713E-02
rms(prec ) = 0.93127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
6.0285 2.8020 2.4468 2.4468 1.8718 1.8718 1.7934 1.1674 1.1674 0.9226
0.9226 0.9558 0.9558 0.9520 0.9520 0.7501 0.7501 0.5612 0.5612 0.7657
0.7657 0.6517 0.6517 0.5703 0.1636 0.3970 0.3293 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.55130621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90223035
PAW double counting = 35131.90309498 -34462.61611742
entropy T*S EENTRO = -0.04595088
eigenvalues EBANDS = -2601.59730403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36578687 eV
energy without entropy = -442.31983599 energy(sigma->0) = -442.35046991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.3971235E-04 (-0.1932354E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2112638 magnetization
Broyden mixing:
rms(total) = 0.43769E-02 rms(broyden)= 0.43552E-02
rms(prec ) = 0.47600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
6.1950 2.6611 2.6611 2.2321 2.2321 1.8719 1.8719 1.1192 1.1192 0.9204
0.9204 1.0108 1.0108 0.9585 0.9585 0.7488 0.7488 0.5612 0.5612 0.7731
0.7344 0.7344 0.6522 0.6522 0.5697 0.1636 0.3970 0.3293 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.51949275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90149858
PAW double counting = 35131.42859830 -34462.14130488
entropy T*S EENTRO = -0.04533770
eigenvalues EBANDS = -2601.62927506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36574716 eV
energy without entropy = -442.32040946 energy(sigma->0) = -442.35063459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5116532E-04 (-0.5200198E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2108424 magnetization
Broyden mixing:
rms(total) = 0.31090E-02 rms(broyden)= 0.31001E-02
rms(prec ) = 0.33854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
6.3553 2.6857 2.6857 2.4889 2.4889 1.8768 1.8768 1.1343 1.1343 1.1177
1.1177 0.9194 0.9194 0.8828 0.8828 0.8803 0.8597 0.8597 0.7555 0.7555
0.5612 0.5612 0.6523 0.6523 0.1636 0.3970 0.3293 0.3293 0.5706 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.50639538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90140411
PAW double counting = 35131.81575100 -34462.52815451
entropy T*S EENTRO = -0.04516489
eigenvalues EBANDS = -2601.64280502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36579832 eV
energy without entropy = -442.32063344 energy(sigma->0) = -442.35074336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1986005E-04 (-0.3083855E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2103036 magnetization
Broyden mixing:
rms(total) = 0.17708E-02 rms(broyden)= 0.17591E-02
rms(prec ) = 0.19221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
6.9871 2.6959 2.6959 2.6932 2.6932 1.9103 1.9103 1.2148 1.2148 1.2521
1.2521 0.9207 0.9207 0.9196 0.9196 0.5612 0.5612 0.7517 0.7517 0.8586
0.8586 0.8353 0.8353 0.6521 0.6521 0.7137 0.5702 0.1636 0.3293 0.3293
0.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.50605764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90183199
PAW double counting = 35132.20487528 -34462.91720561
entropy T*S EENTRO = -0.04498091
eigenvalues EBANDS = -2601.64384765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36581818 eV
energy without entropy = -442.32083728 energy(sigma->0) = -442.35082455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1664985E-04 (-0.3548348E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2096865 magnetization
Broyden mixing:
rms(total) = 0.35955E-03 rms(broyden)= 0.27402E-03
rms(prec ) = 0.29235E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
7.2214 2.8405 2.8405 2.5411 2.5411 1.9280 1.9280 1.4347 1.4347 1.2196
1.2196 0.9199 0.9199 0.9378 0.9378 0.5612 0.5612 0.7523 0.7523 0.9605
0.8661 0.8661 0.8144 0.8144 0.6522 0.6522 0.1636 0.3970 0.3293 0.3293
0.5703 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.49187477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90168744
PAW double counting = 35131.40978290 -34462.12171923
entropy T*S EENTRO = -0.04476871
eigenvalues EBANDS = -2601.65850882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36583483 eV
energy without entropy = -442.32106612 energy(sigma->0) = -442.35091193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7887538E-05 (-0.6629705E-07)
number of electron 325.9999822 magnetization
augmentation part 9.2096865 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.75769215
-Hartree energ DENC = -37037.48520030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90146461
PAW double counting = 35130.94985148 -34461.66173163
entropy T*S EENTRO = -0.04476106
eigenvalues EBANDS = -2601.66503218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.36584272 eV
energy without entropy = -442.32108166 energy(sigma->0) = -442.35092237
--------------------------------------------------------------------------------------------------------
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 -89.8346 2 -89.8716 3 -89.8337 4 -89.8388 5 -89.9572
6 -89.9679 7 -89.6949 8 -90.1749 9 -89.7080 10 -90.1665
11 -90.2675 12 -89.8087 13 -89.8470 14 -89.8212 15 -89.9053
16 -89.9700 17 -90.0628 18 -89.8256 19 -90.1631 20 -89.8471
21 -90.1758 22 -89.8347 23 -89.8751 24 -89.8355 25 -89.8352
26 -90.0664 27 -89.9845 28 -89.7004 29 -90.1764 30 -89.7103
31 -90.1699 32 -89.8091 33 -89.8502 34 -89.8125 35 -89.8892
36 -89.9804 37 -90.0970 38 -89.8497 39 -90.1641 40 -89.8564
41 -90.1729 42 -90.1384 43 -76.7457 44 -76.8049 45 -76.9453
46 -76.9483 47 -76.7305 48 -76.6707 49 -76.9489 50 -76.9496
51 -76.5036 52 -76.8286 53 -76.9426 54 -76.9478 55 -76.7368
56 -76.5617 57 -76.9485 58 -76.9420 59 -40.0045 60 -40.2491
61 -40.2811 62 -39.9222 63 -43.6351 64 -40.2775 65 -40.2532
66 -40.3354 67 -39.9867 68 -40.2557 69 -40.2778 70 -39.8825
71 -40.2802 72 -40.2467 73 -36.6210 74 -67.8598 75 -80.4421
76 -81.0000 77 -80.3271 78 -80.2588 79 -78.5108 80 -78.4161
E-fermi : -0.8697 XC(G=0): -5.5520 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5178 2.00000
2 -24.8313 2.00000
3 -24.2966 2.00000
4 -24.2799 2.00000
5 -22.0575 2.00000
6 -21.6855 2.00000
7 -21.6567 2.00000
8 -21.6422 2.00000
9 -21.5924 2.00000
10 -21.1539 2.00000
11 -21.1537 2.00000
12 -21.1508 2.00000
13 -21.1481 2.00000
14 -21.0493 2.00000
15 -20.9568 2.00000
16 -20.8477 2.00000
17 -20.8175 2.00000
18 -20.7140 2.00000
19 -20.6531 2.00000
20 -20.5957 2.00000
21 -20.5093 2.00000
22 -20.4324 2.00000
23 -15.4009 2.00000
24 -12.3598 2.00000
25 -11.7112 2.00000
26 -11.3923 2.00000
27 -11.2895 2.00000
28 -11.1438 2.00000
29 -10.9290 2.00000
30 -10.7443 2.00000
31 -10.6948 2.00000
32 -10.5637 2.00000
33 -10.4259 2.00000
34 -10.3503 2.00000
35 -10.2918 2.00000
36 -10.2342 2.00000
37 -10.1836 2.00000
38 -10.0851 2.00000
39 -10.0366 2.00000
40 -10.0217 2.00000
41 -9.7302 2.00000
42 -9.6808 2.00000
43 -9.6254 2.00000
44 -9.6151 2.00000
45 -9.5378 2.00000
46 -9.4328 2.00000
47 -9.3445 2.00000
48 -9.1336 2.00000
49 -9.0778 2.00000
50 -8.8512 2.00000
51 -8.8418 2.00000
52 -8.6827 2.00000
53 -8.6571 2.00000
54 -8.4852 2.00000
55 -8.3121 2.00000
56 -8.1056 2.00000
57 -8.0065 2.00000
58 -7.8925 2.00000
59 -7.8114 2.00000
60 -7.7729 2.00000
61 -7.6889 2.00000
62 -7.6183 2.00000
63 -7.5865 2.00000
64 -7.4486 2.00000
65 -7.1324 2.00000
66 -7.0429 2.00000
67 -7.0124 2.00000
68 -6.9566 2.00000
69 -6.9100 2.00000
70 -6.8617 2.00000
71 -6.8372 2.00000
72 -6.7601 2.00000
73 -6.7281 2.00000
74 -6.6782 2.00000
75 -6.5975 2.00000
76 -6.5615 2.00000
77 -6.4116 2.00000
78 -6.3126 2.00000
79 -6.2906 2.00000
80 -6.2034 2.00000
81 -5.9550 2.00000
82 -5.8239 2.00000
83 -5.7559 2.00000
84 -5.7171 2.00000
85 -5.6964 2.00000
86 -5.6639 2.00000
87 -5.5849 2.00000
88 -5.5550 2.00000
89 -5.5057 2.00000
90 -5.4715 2.00000
91 -5.3582 2.00000
92 -5.2522 2.00000
93 -5.1240 2.00000
94 -5.0591 2.00000
95 -5.0252 2.00000
96 -4.9809 2.00000
97 -4.9741 2.00000
98 -4.9638 2.00000
99 -4.8824 2.00000
100 -4.7938 2.00000
101 -4.7403 2.00000
102 -4.7109 2.00000
103 -4.6824 2.00000
104 -4.6740 2.00000
105 -4.6348 2.00000
106 -4.6150 2.00000
107 -4.5847 2.00000
108 -4.5592 2.00000
109 -4.5015 2.00000
110 -4.4540 2.00000
111 -4.4237 2.00000
112 -4.3993 2.00000
113 -4.3742 2.00000
114 -4.3404 2.00000
115 -4.3343 2.00000
116 -4.2339 2.00000
117 -4.1902 2.00000
118 -4.1631 2.00000
119 -4.1093 2.00000
120 -4.1044 2.00000
121 -4.0495 2.00000
122 -4.0255 2.00000
123 -3.9999 2.00000
124 -3.7735 2.00000
125 -3.7215 2.00000
126 -3.7066 2.00000
127 -3.6895 2.00000
128 -3.6124 2.00000
129 -3.5298 2.00000
130 -3.4867 2.00000
131 -3.4675 2.00000
132 -3.4508 2.00000
133 -3.4415 2.00000
134 -3.1903 2.00000
135 -3.1510 2.00000
136 -2.7247 2.00000
137 -2.6375 2.00000
138 -2.6188 2.00000
139 -2.5480 2.00000
140 -2.4498 2.00000
141 -2.4071 2.00000
142 -2.3344 2.00000
143 -2.3255 2.00000
144 -2.3163 2.00000
145 -2.3038 2.00000
146 -2.2912 2.00000
147 -2.2351 2.00000
148 -2.2285 2.00000
149 -2.2127 2.00000
150 -2.1579 2.00000
151 -2.0882 2.00000
152 -2.0476 2.00000
153 -1.9590 2.00000
154 -1.9379 2.00000
155 -1.8030 2.00000
156 -1.7473 2.00000
157 -1.6536 2.00000
158 -1.6383 2.00000
159 -1.4336 2.00050
160 -1.1777 2.05171
161 -1.0155 1.93907
162 -0.9506 1.62644
163 -0.8383 0.73769
164 -0.6452 -0.06726
165 0.3113 -0.00000
166 0.6407 -0.00000
167 0.6464 -0.00000
168 0.7072 -0.00000
169 0.7133 -0.00000
170 0.7156 -0.00000
171 0.8914 -0.00000
172 0.9184 -0.00000
173 0.9669 -0.00000
174 0.9960 -0.00000
175 1.0629 -0.00000
176 1.2087 -0.00000
177 1.2363 -0.00000
178 1.3781 -0.00000
179 1.5550 -0.00000
180 1.6101 -0.00000
181 1.7073 -0.00000
182 1.7181 -0.00000
183 2.0767 -0.00000
184 2.0827 -0.00000
185 2.1470 -0.00000
186 2.2295 -0.00000
187 2.2489 -0.00000
188 2.2840 -0.00000
189 2.4082 -0.00000
190 2.4401 -0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.192 26.781 0.001 0.001 0.000 0.003 0.002 0.000
26.781 37.375 0.002 0.002 0.000 0.004 0.003 0.000
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0.000 0.000 -0.000 -0.000 8.010 -0.000 -0.000 14.947
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28214.13318-33605.33862 27745.89739 49.54899 -67.30416 -67.19438
Hartree 32669.83942-27338.74231 31706.34641 50.24813 -53.23584 -49.42798
E(xc) -1328.49587 -1329.85873 -1327.97214 0.15581 -0.08183 -0.16994
Local -65139.45073 56680.96910-63679.82067 -120.91190 122.84235 105.35353
n-local 891.61424 909.77567 910.31306 -2.97881 2.56398 1.70438
augment -23.84868 -20.03691 -24.79534 2.40768 -1.57510 3.06988
Kinetic 4571.91248 4545.05984 4510.63413 17.51335 -8.04883 6.02254
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2607015 -13.6153027 -14.8405018 -4.0167588 -4.8394391 -0.6419791
in kB 0.1985913 -10.3715547 -11.3048590 -3.0597949 -3.6864776 -0.4890322
external PRESSURE = -7.1592742 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.267E+00 0.140E+03 0.267E+01 0.244E+00 -.141E+03 -.315E+01 0.247E-01 0.548E+00 0.457E+00 -.216E-05 0.323E-03 0.980E-05
0.610E-02 0.815E+02 -.239E+01 -.871E-02 -.817E+02 0.206E+01 0.192E-02 0.255E+00 0.343E+00 0.156E-05 0.344E-03 -.144E-03
-.233E+00 0.141E+03 -.228E+01 0.198E+00 -.141E+03 0.279E+01 0.380E-01 0.488E+00 -.490E+00 -.151E-05 0.366E-03 0.121E-04
0.350E+00 0.868E+02 -.948E+00 -.371E+00 -.864E+02 0.856E+00 0.208E-01 -.420E+00 0.760E-01 0.154E-06 0.374E-03 0.428E-04
0.226E+01 -.327E+02 0.546E+02 -.132E+01 0.336E+02 -.562E+02 -.898E+00 -.108E+01 0.143E+01 -.174E-04 0.299E-04 -.742E-04
0.112E+02 -.409E+02 -.326E+02 -.114E+02 0.398E+02 0.345E+02 0.179E+00 0.105E+01 -.182E+01 0.527E-04 -.874E-04 0.415E-03
-.691E+00 0.278E+02 0.631E+00 0.713E+00 -.270E+02 -.142E+01 -.143E-01 -.798E+00 0.759E+00 -.151E-05 -.133E-03 0.297E-03
-.275E+01 0.209E+03 0.518E+02 0.276E+01 -.208E+03 -.533E+02 -.635E-02 -.108E+01 0.152E+01 -.656E-06 0.306E-03 -.413E-04
0.168E+01 0.273E+02 -.777E+00 -.160E+01 -.266E+02 0.150E+01 -.886E-01 -.691E+00 -.693E+00 0.983E-05 0.753E-04 0.211E-03
-.282E+01 0.210E+03 -.503E+02 0.282E+01 -.209E+03 0.517E+02 -.534E-02 -.130E+01 -.149E+01 0.385E-05 0.211E-03 -.165E-03
-.407E+02 -.320E+03 0.210E+02 0.411E+02 0.323E+03 -.185E+02 -.168E+01 -.286E+01 0.124E+01 0.305E-03 -.421E-03 0.292E-03
-.335E+00 0.140E+03 0.304E+01 0.305E+00 -.140E+03 -.337E+01 0.324E-01 0.247E+00 0.316E+00 -.491E-05 0.400E-03 -.397E-04
-.478E+00 0.865E+02 0.116E+01 0.443E+00 -.860E+02 -.106E+01 0.213E-01 -.435E+00 -.841E-01 -.374E-05 0.190E-03 0.335E-04
-.158E+00 0.139E+03 -.362E+01 0.138E+00 -.139E+03 0.386E+01 0.275E-01 0.377E+00 -.237E+00 0.238E-05 0.356E-03 0.198E-04
0.155E+00 0.803E+02 0.239E+01 -.153E+00 -.807E+02 -.198E+01 -.202E-02 0.342E+00 -.405E+00 0.743E-06 0.165E-03 0.548E-04
-.339E+01 -.380E+02 0.347E+02 0.352E+01 0.370E+02 -.362E+02 -.125E+00 0.909E+00 0.149E+01 0.583E-05 -.887E-04 0.137E-03
0.245E+01 -.206E+02 -.445E+02 -.336E+01 0.210E+02 0.469E+02 0.730E+00 -.238E+00 -.232E+01 0.234E-04 0.367E-04 -.386E-03
0.110E-01 0.235E+02 0.180E+01 0.114E+00 -.228E+02 -.223E+01 -.137E+00 -.796E+00 0.392E+00 0.414E-05 0.237E-03 -.302E-03
-.275E+01 0.211E+03 0.505E+02 0.276E+01 -.210E+03 -.520E+02 -.611E-02 -.134E+01 0.150E+01 0.859E-06 0.872E-04 0.129E-03
0.128E+01 0.227E+02 -.243E+01 -.141E+01 -.220E+02 0.275E+01 0.128E+00 -.696E+00 -.306E+00 0.685E-05 0.482E-04 -.220E-03
-.278E+01 0.209E+03 -.521E+02 0.277E+01 -.208E+03 0.536E+02 0.872E-02 -.108E+01 -.159E+01 -.140E-05 0.178E-03 0.739E-04
-.152E+00 0.141E+03 0.263E+01 0.139E+00 -.141E+03 -.312E+01 0.120E-01 0.540E+00 0.473E+00 0.145E-05 0.324E-03 0.951E-05
0.834E-01 0.830E+02 -.197E+01 -.620E-01 -.832E+02 0.168E+01 -.216E-01 0.243E+00 0.300E+00 -.179E-05 0.349E-03 -.144E-03
-.268E+00 0.141E+03 -.235E+01 0.242E+00 -.141E+03 0.283E+01 0.250E-01 0.495E+00 -.473E+00 0.129E-05 0.366E-03 0.120E-04
-.345E+00 0.868E+02 -.694E+00 0.354E+00 -.864E+02 0.630E+00 -.184E-01 -.463E+00 0.490E-01 0.793E-06 0.376E-03 0.375E-04
-.454E+01 -.347E+01 0.560E+02 0.473E+01 0.344E+01 -.581E+02 -.206E+00 -.320E+00 0.187E+01 0.180E-04 0.241E-03 0.198E-04
-.658E+01 -.475E+02 -.392E+02 0.646E+01 0.464E+02 0.410E+02 0.155E+00 0.881E+00 -.177E+01 -.509E-04 -.644E-04 0.416E-03
0.533E+00 0.295E+02 0.789E+00 -.627E+00 -.287E+02 -.164E+01 0.718E-01 -.849E+00 0.820E+00 -.215E-06 -.117E-03 0.297E-03
-.289E+01 0.209E+03 0.518E+02 0.287E+01 -.208E+03 -.532E+02 0.225E-01 -.111E+01 0.151E+01 -.216E-05 0.285E-03 -.295E-04
-.674E+00 0.268E+02 -.241E+01 0.825E+00 -.262E+02 0.311E+01 -.153E+00 -.614E+00 -.674E+00 -.542E-05 0.808E-04 0.215E-03
-.274E+01 0.210E+03 -.503E+02 0.276E+01 -.209E+03 0.518E+02 -.115E-01 -.129E+01 -.148E+01 -.271E-05 0.216E-03 -.162E-03
-.159E+00 0.140E+03 0.297E+01 0.141E+00 -.140E+03 -.330E+01 0.221E-01 0.256E+00 0.318E+00 0.155E-05 0.398E-03 -.381E-04
0.315E+00 0.866E+02 0.118E+01 -.292E+00 -.862E+02 -.107E+01 -.169E-01 -.396E+00 -.876E-01 0.279E-05 0.193E-03 0.342E-04
-.270E+00 0.139E+03 -.339E+01 0.254E+00 -.140E+03 0.368E+01 0.218E-01 0.333E+00 -.276E+00 -.543E-06 0.362E-03 0.208E-04
-.155E+00 0.816E+02 0.220E+01 0.184E+00 -.819E+02 -.185E+01 -.336E-01 0.312E+00 -.371E+00 0.828E-06 0.161E-03 0.542E-04
0.117E+02 -.357E+02 0.357E+02 -.118E+02 0.347E+02 -.372E+02 0.200E-01 0.101E+01 0.135E+01 0.103E-04 -.628E-04 0.142E-03
-.500E+01 -.181E+01 -.472E+02 0.497E+01 0.172E+01 0.496E+02 0.368E-01 0.229E+00 -.243E+01 -.303E-04 0.139E-03 -.435E-03
0.719E+00 0.289E+02 0.189E+00 -.705E+00 -.283E+02 -.549E+00 -.705E-02 -.643E+00 0.333E+00 -.214E-05 0.270E-03 -.309E-03
-.277E+01 0.211E+03 0.505E+02 0.279E+01 -.210E+03 -.519E+02 -.808E-02 -.135E+01 0.150E+01 0.327E-05 0.107E-03 0.110E-03
-.190E+01 0.266E+02 -.435E+00 0.185E+01 -.260E+02 0.748E+00 0.467E-01 -.597E+00 -.266E+00 -.516E-05 0.567E-04 -.215E-03
-.278E+01 0.209E+03 -.522E+02 0.278E+01 -.208E+03 0.537E+02 0.339E-02 -.110E+01 -.155E+01 -.119E-05 0.186E-03 0.833E-04
0.126E+02 -.343E+03 -.246E+02 -.160E+02 0.344E+03 0.222E+02 0.330E+01 -.945E+00 0.206E+01 -.174E-03 -.138E-04 -.576E-03
-.143E+02 -.187E+03 0.110E+02 0.124E+02 0.181E+03 0.988E+01 0.236E+01 0.563E+01 -.210E+02 0.123E-03 -.120E-03 -.135E-03
-.977E-01 -.448E+03 -.594E+01 0.223E+02 0.469E+03 0.125E+02 -.222E+02 -.212E+02 -.658E+01 0.165E-03 -.828E-03 0.834E-03
0.259E+02 0.620E+03 0.504E+02 -.495E+02 -.641E+03 -.567E+02 0.236E+02 0.211E+02 0.628E+01 -.236E-04 0.402E-03 0.846E-04
0.261E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.238E+02 0.210E+02 -.651E+01 0.200E-05 -.122E-03 -.472E-03
-.270E+01 -.433E+03 0.115E+02 0.251E+02 0.454E+03 -.181E+02 -.224E+02 -.213E+02 0.669E+01 0.107E-03 -.166E-03 0.278E-03
-.330E+02 -.335E+03 -.854E+02 0.697E+02 0.323E+03 0.863E+02 -.287E+02 0.204E+01 0.263E+01 0.188E-03 0.258E-03 -.829E-03
0.262E+02 0.622E+03 0.504E+02 -.501E+02 -.643E+03 -.569E+02 0.238E+02 0.210E+02 0.643E+01 0.105E-04 -.293E-03 0.172E-03
0.259E+02 0.617E+03 -.505E+02 -.495E+02 -.638E+03 0.565E+02 0.236E+02 0.207E+02 -.598E+01 0.310E-05 0.259E-03 0.193E-03
0.413E+02 -.326E+03 0.529E+02 -.706E+02 0.327E+03 -.340E+02 0.290E+02 -.170E+01 -.187E+02 -.203E-03 -.139E-03 -.128E-03
-.455E+02 -.441E+03 -.240E+02 0.680E+02 0.462E+03 0.291E+02 -.226E+02 -.203E+02 -.498E+01 -.109E-03 -.694E-03 0.833E-03
0.258E+02 0.619E+03 0.503E+02 -.494E+02 -.640E+03 -.565E+02 0.236E+02 0.210E+02 0.618E+01 -.653E-05 0.420E-03 0.965E-04
0.261E+02 0.622E+03 -.501E+02 -.499E+02 -.643E+03 0.566E+02 0.238E+02 0.211E+02 -.651E+01 -.150E-04 -.132E-03 -.460E-03
-.449E+02 -.450E+03 0.576E+01 0.669E+02 0.472E+03 -.124E+02 -.220E+02 -.216E+02 0.665E+01 -.504E-04 -.277E-03 0.229E-03
0.269E+01 -.203E+03 -.135E+02 -.498E+01 0.198E+03 -.349E+01 0.231E+01 0.397E+01 0.170E+02 -.143E-03 0.449E-03 -.827E-03
0.260E+02 0.622E+03 0.507E+02 -.497E+02 -.643E+03 -.572E+02 0.237E+02 0.211E+02 0.648E+01 -.127E-04 -.299E-03 0.165E-03
0.259E+02 0.618E+03 -.505E+02 -.495E+02 -.639E+03 0.565E+02 0.236E+02 0.208E+02 -.600E+01 -.765E-05 0.238E-03 0.210E-03
0.405E+02 -.859E+02 0.311E+02 -.456E+02 0.869E+02 -.356E+02 0.513E+01 -.915E+00 0.450E+01 0.514E-04 -.111E-03 0.135E-03
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.811E+00 -.466E+01 0.177E-04 0.693E-04 0.402E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.862E+00 0.470E+01 0.148E-04 -.311E-04 -.563E-04
0.410E+02 -.850E+02 -.289E+02 -.460E+02 0.861E+02 0.334E+02 0.504E+01 -.103E+01 -.445E+01 0.315E-04 -.718E-04 0.720E-04
0.496E+02 -.140E+03 0.553E+01 -.656E+02 0.161E+03 -.131E+02 0.813E+01 -.108E+02 0.411E+01 0.130E-05 0.368E-04 -.131E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.843E+00 -.471E+01 0.711E-05 -.376E-04 -.753E-05
-.412E+02 0.108E+03 0.304E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.848E+00 0.465E+01 0.700E-05 0.616E-04 0.272E-04
-.387E+02 -.118E+03 0.182E+02 0.448E+02 0.124E+03 -.180E+02 -.584E+01 -.586E+01 -.264E+00 -.491E-04 -.871E-04 0.222E-04
0.382E+02 -.830E+02 0.289E+02 -.435E+02 0.840E+02 -.333E+02 0.522E+01 -.993E+00 0.435E+01 0.293E-04 -.791E-04 0.130E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.109E+03 0.356E+02 -.527E+01 0.816E+00 -.468E+01 -.544E-06 0.667E-04 0.254E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.854E+00 0.471E+01 0.233E-04 -.327E-04 -.676E-04
0.339E+02 -.843E+02 -.329E+02 -.388E+02 0.853E+02 0.373E+02 0.495E+01 -.915E+00 -.439E+01 -.552E-05 -.710E-04 0.580E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.853E+00 -.470E+01 0.284E-04 -.425E-04 0.106E-04
-.411E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.825E+00 0.466E+01 0.108E-04 0.584E-04 0.238E-04
0.203E+02 -.112E+03 -.250E+02 -.205E+02 0.113E+03 0.250E+02 0.256E+00 -.299E+01 -.255E+00 0.185E-03 -.718E-03 -.181E-03
0.169E+02 -.472E+03 -.251E+02 -.183E+02 0.478E+03 0.255E+02 0.106E+01 -.547E+01 0.116E+00 0.482E-03 -.733E-03 -.480E-03
-.214E+03 -.750E+03 -.612E+02 0.256E+03 0.764E+03 0.546E+02 -.420E+02 -.138E+02 0.658E+01 -.432E-03 -.133E-03 -.913E-03
-.187E+02 -.766E+03 0.357E+03 0.211E+02 0.791E+03 -.407E+03 -.160E+01 -.243E+02 0.467E+02 0.507E-03 -.735E-03 0.105E-02
0.519E+02 -.779E+03 -.333E+03 -.625E+02 0.797E+03 0.376E+03 0.105E+02 -.176E+02 -.430E+02 -.120E-03 -.340E-03 -.925E-03
0.213E+03 -.737E+03 0.299E+02 -.250E+03 0.749E+03 -.204E+02 0.366E+02 -.124E+02 -.954E+01 0.495E-03 -.701E-03 0.470E-03
0.119E+03 -.806E+03 -.156E+03 -.122E+03 0.818E+03 0.160E+03 0.337E+01 -.123E+02 -.386E+01 0.694E-03 -.198E-02 -.374E-03
-.180E+03 -.767E+03 0.237E+03 0.186E+03 0.769E+03 -.243E+03 -.529E+01 -.648E+00 0.576E+01 0.168E-02 -.383E-02 -.151E-02
-----------------------------------------------------------------------------------------------
-.903E+02 0.241E+02 0.102E+02 0.000E+00 -.352E-11 -.853E-13 0.903E+02 -.241E+02 -.102E+02 0.383E-02 -.364E-02 -.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50010 7.77558 0.68420 0.001738 -0.008529 -0.015867
6.50326 9.75354 4.81753 -0.000447 0.003830 0.021668
0.75156 7.77400 2.09172 0.003569 -0.005895 0.013803
0.75463 9.70207 3.44606 0.000331 0.007028 -0.016373
6.55485 13.71088 4.72704 0.040098 -0.211959 -0.168567
0.79128 13.60680 3.33192 -0.001430 -0.036260 0.015933
6.50245 11.60486 0.71095 0.007429 0.020173 -0.032545
6.47203 5.80372 4.79068 0.004425 -0.013703 0.022562
0.75919 11.60584 2.08904 -0.001121 0.002875 0.027240
0.72446 5.78686 3.40410 0.002575 -0.015617 -0.026817
2.68648 16.62685 5.62039 -1.354778 0.148668 3.712521
6.50049 7.78986 6.11661 0.002315 0.000464 -0.011516
6.50753 9.71195 10.17539 -0.013884 0.010084 0.018446
0.75264 7.79991 7.51649 0.006805 0.003811 0.009545
0.76147 9.77853 8.80355 0.000382 -0.004307 -0.001702
6.51866 13.59693 10.29249 0.004641 -0.034756 -0.029354
0.76436 13.70701 8.90279 -0.177609 0.210419 0.076560
6.51515 11.75228 6.09291 -0.011707 -0.008905 -0.040415
6.47197 5.78488 10.21663 0.002662 -0.015242 0.024796
0.76205 11.76761 7.50213 -0.004641 0.029311 0.012338
0.72492 5.80719 8.83270 0.004560 -0.015198 -0.024768
2.66726 7.77491 0.68478 -0.000322 -0.003988 -0.010127
2.67394 9.74371 4.81278 -0.000005 0.003466 0.012608
4.58412 7.77499 2.08978 -0.000443 -0.000159 0.014778
4.59065 9.70415 3.44354 -0.008698 0.000892 -0.014402
2.71105 13.65620 4.70491 -0.019216 -0.347201 -0.278060
4.63985 13.64256 3.34894 0.030477 -0.221124 0.001652
2.68314 11.60146 0.72070 -0.022102 0.012427 -0.034504
2.64076 5.79928 4.79016 0.002837 -0.014793 0.018504
4.59928 11.62356 2.10877 -0.001458 -0.001633 0.034066
4.55660 5.78725 3.40230 0.000031 -0.011248 -0.020140
2.66752 7.78395 6.11643 0.004260 0.002173 -0.011532
2.67615 9.71224 10.17840 0.006397 0.009586 0.017020
4.58382 7.79392 7.51383 0.006247 -0.000444 0.020763
4.59190 9.76647 8.80441 -0.004154 -0.000135 -0.020615
2.67667 13.59187 10.30740 -0.030399 0.040795 -0.072202
4.58320 13.66673 8.91580 0.009935 0.133071 -0.032846
2.68010 11.73063 6.09951 0.007480 -0.012714 -0.027005
2.64003 5.78459 10.21760 0.004093 -0.016632 0.021379
4.59858 11.74968 7.49941 -0.004531 0.006878 0.045664
4.55573 5.80413 8.83275 0.005911 -0.014849 -0.031032
4.60474 16.69978 8.02761 -0.075084 0.449252 -0.333818
2.67849 14.98636 5.65610 0.526755 0.366407 -0.127243
0.85841 14.93085 2.29390 0.012211 -0.004737 0.017161
2.55672 4.50142 5.86586 0.002555 0.019463 -0.009385
0.63989 4.47823 2.34129 -0.001411 0.016615 0.007248
2.76831 14.91354 0.49996 0.012663 -0.016346 0.033536
0.82040 15.15001 8.15526 8.012216 -9.790884 3.594065
2.55598 4.47790 0.44535 0.000922 0.020782 -0.009523
0.64184 4.51899 7.74544 0.000261 0.019110 0.008674
6.51954 15.05663 5.66389 -0.258840 0.034734 0.156658
4.71360 14.92284 2.26761 -0.027044 0.118137 0.071284
6.38793 4.50823 5.86915 0.001724 0.020718 -0.010394
4.47349 4.47856 2.33950 -0.001637 0.020940 0.010755
6.60570 14.92676 0.47808 -0.017488 -0.010656 0.041127
4.54075 15.06438 8.05065 0.021499 -0.361923 0.073444
6.38907 4.47845 0.44480 0.000057 0.021765 -0.009114
4.47228 4.51488 7.74703 0.000436 0.014140 0.008799
0.09292 15.02958 1.64276 -0.011255 0.009571 -0.012879
7.14848 4.42546 6.52156 0.001266 -0.008020 -0.002382
1.39828 4.38924 1.68913 0.002885 -0.006228 0.001035
2.00537 15.02935 1.15371 0.002829 0.002760 -0.019586
0.33048 15.77093 7.92054 -7.810944 9.521816 -3.492566
7.14666 4.39200 1.09860 0.003067 -0.008259 -0.002926
1.40328 4.43091 7.09488 0.002062 -0.008894 0.001109
7.22637 15.72710 5.67507 0.262702 0.276156 -0.043791
3.93316 15.03298 1.63592 -0.029843 0.008165 -0.041184
3.31617 4.41821 6.51907 0.005033 -0.007809 -0.001020
5.23130 4.39066 1.68628 0.003121 -0.006600 0.002471
5.84182 15.02784 1.13835 0.041309 0.015043 -0.053340
3.31487 4.39004 1.09727 0.001054 -0.007021 -0.000711
5.23331 4.42998 7.09541 0.002171 -0.009168 0.002780
3.48097 18.58654 6.95941 0.088942 -2.124537 -0.293394
3.57824 17.35737 6.86362 -0.332768 0.635946 0.452866
6.15475 17.07720 7.81747 0.036370 -0.077826 0.039794
2.76780 17.24288 4.22853 0.739550 0.666035 -2.660560
4.26412 17.24194 9.48850 -0.023229 -0.024038 0.144561
1.11059 16.93118 5.95992 -0.216872 -0.160466 -0.095529
3.26819 20.07916 7.21613 0.201050 -0.514499 -0.244476
4.34593 19.29874 5.85362 0.319454 1.259694 -0.425006
-----------------------------------------------------------------------------------
total drift: -0.019532 -0.004528 -0.002998
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.3658427219 eV
energy without entropy= -442.3210816627 energy(sigma->0) = -442.35092237
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.929 0.171 1.804
6 0.710 0.927 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.634 0.977 0.508 2.119
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.922 0.060 1.705
16 0.712 0.921 0.151 1.785
17 0.700 0.916 0.179 1.794
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.705 0.927 0.174 1.806
27 0.710 0.925 0.153 1.788
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
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 0.712 0.922 0.152 1.786
37 0.704 0.913 0.169 1.786
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.700
41 0.706 0.915 0.148 1.770
42 0.629 0.956 0.487 2.072
43 1.240 2.970 0.006 4.216
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.235 3.074 0.012 4.321
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.243 2.954 0.010 4.206
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.236 2.974 0.005 4.215
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 0.136 0.006 0.000 0.143
63 0.206 0.012 0.001 0.219
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.102 0.003 0.000 0.105
74 0.971 2.183 0.006 3.160
75 1.472 3.754 0.005 5.232
76 1.475 3.776 0.007 5.258
77 1.474 3.752 0.006 5.231
78 1.470 3.757 0.005 5.232
79 1.497 3.573 0.002 5.072
80 1.501 3.575 0.002 5.077
--------------------------------------------------
tot 61.85 110.53 5.07 177.44
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 892.012
User time (sec): 889.840
System time (sec): 2.172
Elapsed time (sec): 892.105
Maximum memory used (kb): 1609904.
Average memory used (kb): N/A
Minor page faults: 193571
Major page faults: 0
Voluntary context switches: 9569