iterations/neb0_image08_iter6_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 09:10:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.439- 51 1.64 6 2.37 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.656 0.520- 76 1.60 43 1.67 78 1.71 74 1.72 80 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.950- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.57 16 2.39 20 2.39 36 2.40
18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.540 0.435- 43 1.65 6 2.36 27 2.37 38 2.37
27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.37 30 2.39
28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.35 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.64 40 2.38 36 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.595 0.662 0.742- 75 1.59 77 1.59 56 1.65 74 1.69
43 0.324 0.590 0.530- 26 1.65 11 1.67
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.01 36 1.67
48 0.110 0.602 0.778- 63 1.01 17 1.57
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.871 0.592 0.538- 66 0.98 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.743- 37 1.64 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.097 0.628 0.708- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.622 0.535- 51 0.98
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.750 0.646- 79 1.03
74 0.456 0.688 0.637- 42 1.69 11 1.72
75 0.792 0.680 0.722- 42 1.59
76 0.287 0.682 0.393- 11 1.60
77 0.542 0.680 0.877- 42 1.59
78 0.142 0.664 0.581- 11 1.71
79 0.435 0.790 0.662- 73 1.03
80 0.552 0.676 0.467- 11 1.76
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)
0.849371250 0.307918530 0.062411990
0.850038040 0.385351950 0.444260450
0.099289500 0.307627870 0.192403670
0.099585400 0.383570640 0.317656340
0.859803530 0.542815250 0.439012990
0.103003450 0.537641050 0.305020110
0.847019240 0.459116990 0.066597070
0.845757160 0.230000980 0.442216070
0.099242600 0.458622820 0.191979380
0.095512670 0.229220580 0.313695240
0.345512060 0.655607710 0.520388660
0.850025850 0.308264060 0.565037000
0.849409150 0.384650850 0.938915340
0.099629570 0.309509290 0.694705600
0.100600520 0.388138480 0.813089470
0.852589120 0.537595660 0.950492170
0.103668060 0.542584380 0.820857050
0.851396910 0.464433630 0.560369660
0.845733880 0.229238010 0.942506370
0.101141820 0.466377720 0.690566570
0.095917360 0.230427910 0.814954600
0.349446820 0.307951340 0.062567220
0.350181040 0.384656350 0.443481390
0.599498650 0.308153810 0.192419980
0.600524500 0.384206340 0.317806370
0.349759650 0.539581850 0.435201890
0.606197870 0.542644640 0.313580000
0.353959110 0.458864500 0.068801500
0.345351210 0.229624710 0.442100290
0.601961580 0.461592630 0.199966750
0.595601460 0.229707130 0.313917810
0.348908630 0.307798900 0.564808770
0.351332430 0.384786660 0.939524360
0.599340140 0.308671270 0.693462780
0.600271200 0.386785670 0.811948140
0.353658270 0.537127800 0.953150520
0.600595970 0.541331360 0.819270360
0.351241070 0.463093120 0.560809250
0.345901590 0.229272950 0.942680350
0.601336570 0.464939480 0.690585600
0.595738470 0.229993130 0.814690630
0.595041860 0.662023170 0.741838140
0.324151310 0.589932180 0.529673860
0.113027860 0.589680770 0.208769290
0.334662000 0.178054340 0.540369610
0.084406170 0.177468850 0.215961090
0.363322040 0.589587970 0.046704480
0.110028830 0.601825160 0.778499710
0.334703850 0.177761040 0.041048910
0.084897650 0.179862500 0.713961080
0.870676300 0.591669930 0.538157070
0.617713500 0.591016040 0.208017390
0.834418430 0.178567590 0.540844270
0.584846180 0.178043140 0.215903610
0.861987980 0.590208630 0.043734620
0.594965340 0.596984970 0.742611540
0.834714020 0.177735550 0.040891270
0.584590180 0.179189590 0.714361000
0.013000710 0.594295910 0.149014340
0.933581010 0.175292820 0.601042500
0.183370920 0.173927700 0.155819550
0.263159120 0.594104740 0.107020340
0.096829310 0.627524690 0.708127630
0.933663140 0.174125450 0.101053760
0.184358660 0.176047260 0.654138760
0.952693920 0.621511910 0.534820710
0.515108600 0.595503760 0.150350550
0.433620750 0.174722100 0.600676590
0.683824940 0.174421110 0.155781450
0.763189360 0.594196570 0.105599180
0.433715330 0.174248450 0.101178490
0.683896060 0.175683530 0.654306640
0.443311090 0.749905420 0.646172280
0.455813120 0.687581070 0.637036440
0.791692230 0.679833790 0.721784420
0.286720310 0.682306840 0.393042300
0.542353150 0.680320140 0.877362260
0.141841010 0.663757560 0.581078500
0.435452480 0.790058410 0.662493940
0.551640570 0.675955670 0.467093950
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)
0.84937125 0.30791853 0.06241199
0.85003804 0.38535195 0.44426045
0.09928950 0.30762787 0.19240367
0.09958540 0.38357064 0.31765634
0.85980353 0.54281525 0.43901299
0.10300345 0.53764105 0.30502011
0.84701924 0.45911699 0.06659707
0.84575716 0.23000098 0.44221607
0.09924260 0.45862282 0.19197938
0.09551267 0.22922058 0.31369524
0.34551206 0.65560771 0.52038866
0.85002585 0.30826406 0.56503700
0.84940915 0.38465085 0.93891534
0.09962957 0.30950929 0.69470560
0.10060052 0.38813848 0.81308947
0.85258912 0.53759566 0.95049217
0.10366806 0.54258438 0.82085705
0.85139691 0.46443363 0.56036966
0.84573388 0.22923801 0.94250637
0.10114182 0.46637772 0.69056657
0.09591736 0.23042791 0.81495460
0.34944682 0.30795134 0.06256722
0.35018104 0.38465635 0.44348139
0.59949865 0.30815381 0.19241998
0.60052450 0.38420634 0.31780637
0.34975965 0.53958185 0.43520189
0.60619787 0.54264464 0.31358000
0.35395911 0.45886450 0.06880150
0.34535121 0.22962471 0.44210029
0.60196158 0.46159263 0.19996675
0.59560146 0.22970713 0.31391781
0.34890863 0.30779890 0.56480877
0.35133243 0.38478666 0.93952436
0.59934014 0.30867127 0.69346278
0.60027120 0.38678567 0.81194814
0.35365827 0.53712780 0.95315052
0.60059597 0.54133136 0.81927036
0.35124107 0.46309312 0.56080925
0.34590159 0.22927295 0.94268035
0.60133657 0.46493948 0.69058560
0.59573847 0.22999313 0.81469063
0.59504186 0.66202317 0.74183814
0.32415131 0.58993218 0.52967386
0.11302786 0.58968077 0.20876929
0.33466200 0.17805434 0.54036961
0.08440617 0.17746885 0.21596109
0.36332204 0.58958797 0.04670448
0.11002883 0.60182516 0.77849971
0.33470385 0.17776104 0.04104891
0.08489765 0.17986250 0.71396108
0.87067630 0.59166993 0.53815707
0.61771350 0.59101604 0.20801739
0.83441843 0.17856759 0.54084427
0.58484618 0.17804314 0.21590361
0.86198798 0.59020863 0.04373462
0.59496534 0.59698497 0.74261154
0.83471402 0.17773555 0.04089127
0.58459018 0.17918959 0.71436100
0.01300071 0.59429591 0.14901434
0.93358101 0.17529282 0.60104250
0.18337092 0.17392770 0.15581955
0.26315912 0.59410474 0.10702034
0.09682931 0.62752469 0.70812763
0.93366314 0.17412545 0.10105376
0.18435866 0.17604726 0.65413876
0.95269392 0.62151191 0.53482071
0.51510860 0.59550376 0.15035055
0.43362075 0.17472210 0.60067659
0.68382494 0.17442111 0.15578145
0.76318936 0.59419657 0.10559918
0.43371533 0.17424845 0.10117849
0.68389606 0.17568353 0.65430664
0.44331109 0.74990542 0.64617228
0.45581312 0.68758107 0.63703644
0.79169223 0.67983379 0.72178442
0.28672031 0.68230684 0.39304230
0.54235315 0.68032014 0.87736226
0.14184101 0.66375756 0.58107850
0.43545248 0.79005841 0.66249394
0.55164057 0.67595567 0.46709395
position of ions in cartesian coordinates (Angst):
6.50881683 7.79840627 0.67637496
6.51392650 9.75950056 4.81456600
0.76086537 7.79104496 2.08512860
0.76313288 9.71438674 3.44252435
6.58876043 13.74744758 4.75769792
0.78932574 13.61640476 3.30558224
6.49079314 11.62768871 0.72172976
6.48112169 5.82505082 4.79241053
0.76050597 11.61517326 2.08053046
0.73192314 5.80528625 3.39959688
2.64769347 16.60405199 5.63958721
6.51383309 7.80715724 6.12345288
6.50910726 9.74174436 10.17526966
0.76347136 7.83869418 7.52870521
0.77091184 9.83007277 8.81166199
6.53347569 13.61525520 10.30073077
0.79441871 13.74160052 8.89584127
6.52433966 11.76233900 6.07287170
6.48094330 5.80572769 10.21418658
0.77505988 11.81157541 7.48384947
0.73502432 5.83586333 8.83187489
2.67784593 7.79923723 0.67805723
2.68347233 9.74188365 4.80612313
4.59401810 7.80436502 2.08530535
4.60187930 9.73048661 3.44415026
2.68024317 13.66555785 4.71639603
4.64535490 13.74312668 3.39834799
2.71242406 11.62129410 0.74561974
2.64646086 5.81552133 4.79115579
4.61289178 11.69038727 2.16709166
4.56415355 5.81760872 3.40200893
2.67372172 7.79537650 6.12097949
2.69229554 9.74518391 10.18186977
4.59280343 7.81747032 7.51523645
4.59993823 9.79581124 8.79929310
2.71011869 13.60340609 10.32954000
4.60242698 13.70986629 8.87864590
2.69159544 11.72838898 6.07763565
2.65067847 5.80661259 10.21607205
4.60810227 11.77515026 7.48405570
4.56520347 5.82485201 8.82901418
4.55986528 16.76653121 8.03949280
2.48400390 14.94074038 5.74021334
0.86614379 14.93437312 2.26248708
2.56454837 4.50943983 5.85612596
0.64681292 4.49461159 2.34042648
2.78417312 14.93202285 0.50614859
0.84316193 15.24194437 8.43680377
2.56486907 4.50201165 0.44485771
0.65057918 4.55523365 7.73738185
6.67207955 14.98475098 5.83214809
4.73360032 14.96819043 2.25433854
6.39423187 4.52243850 5.86126997
4.48173476 4.50915617 2.33980356
6.60550009 14.94774181 0.47396345
4.55927890 15.11936075 8.04787434
6.39649701 4.50136609 0.44314932
4.47977301 4.53819139 7.74171589
0.09962574 15.05125708 1.61490715
7.15412464 4.43950102 6.51365384
1.40518970 4.40492772 1.68865698
2.01661465 15.04641547 1.15980725
0.74201269 15.89281580 7.67416324
7.15475401 4.40993597 1.09514587
1.41275885 4.45860812 7.08907182
7.30058878 15.74053494 5.79599109
3.94732871 15.08184733 1.62938800
3.32287917 4.42504685 6.50968838
5.24021890 4.41742392 1.68824408
5.84839638 15.04874117 1.14440577
3.32360395 4.41305109 1.09649760
5.24076390 4.44939622 7.09089118
3.39713721 18.99225465 7.00273700
3.49294152 17.41381570 6.90372953
6.06681673 17.21760653 7.82216542
2.19716641 17.28023949 4.25950160
4.15610642 17.22992393 9.50820293
1.08694184 16.81045672 6.29729878
3.33691590 20.00917730 7.17961908
4.22727685 17.11938849 5.06201858
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2359
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2099231E+04 (-0.1161273E+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 = 23997.69428542
-Hartree energ DENC = -38170.17353542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47868849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00127422
eigenvalues EBANDS = -538.85445567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.23106150 eV
energy without entropy = 2099.23233572 energy(sigma->0) = 2099.23148624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238580E+04 (-0.2149859E+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 = 23997.69428542
-Hartree energ DENC = -38170.17353542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47868849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01067989
eigenvalues EBANDS = -2777.44665439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.34918311 eV
energy without entropy = -139.35986300 energy(sigma->0) = -139.35274308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3260365E+03 (-0.3224665E+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 = 23997.69428542
-Hartree energ DENC = -38170.17353542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47868849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01692694
eigenvalues EBANDS = -3103.45551648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.38565203 eV
energy without entropy = -465.36872509 energy(sigma->0) = -465.38000972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1248060E+02 (-0.1243395E+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 = 23997.69428542
-Hartree energ DENC = -38170.17353542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47868849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01624361
eigenvalues EBANDS = -3115.93679817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.86625040 eV
energy without entropy = -477.85000679 energy(sigma->0) = -477.86083586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4830899E+00 (-0.4828267E+00)
number of electron 325.9999805 magnetization
augmentation part 12.2299050 magnetization
Broyden mixing:
rms(total) = 0.42983E+01 rms(broyden)= 0.42950E+01
rms(prec ) = 0.44854E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38170.17353542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47868849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01627320
eigenvalues EBANDS = -3116.41985853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.34934034 eV
energy without entropy = -478.33306714 energy(sigma->0) = -478.34391594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3085798E+02 (-0.1446984E+02)
number of electron 325.9999848 magnetization
augmentation part 9.4109504 magnetization
Broyden mixing:
rms(total) = 0.27112E+01 rms(broyden)= 0.27090E+01
rms(prec ) = 0.27659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38575.75863880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86049609
PAW double counting = 19949.66473454 -19280.79471330
entropy T*S EENTRO = 0.00890713
eigenvalues EBANDS = -2700.04830942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.49136413 eV
energy without entropy = -447.50027126 energy(sigma->0) = -447.49433317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8310215E+00 (-0.2470703E+01)
number of electron 325.9999830 magnetization
augmentation part 9.1470589 magnetization
Broyden mixing:
rms(total) = 0.13362E+01 rms(broyden)= 0.13339E+01
rms(prec ) = 0.14040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
1.2237 0.8003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38622.07571598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.73281374
PAW double counting = 27005.88825145 -26336.92943893
entropy T*S EENTRO = -0.00599759
eigenvalues EBANDS = -2656.84641492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.66034260 eV
energy without entropy = -446.65434500 energy(sigma->0) = -446.65834340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.3440567E+00 (-0.7128912E+00)
number of electron 325.9999851 magnetization
augmentation part 8.9785646 magnetization
Broyden mixing:
rms(total) = 0.98166E+00 rms(broyden)= 0.97840E+00
rms(prec ) = 0.10553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
1.2882 1.2882 0.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38633.46486763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.58468277
PAW double counting = 31096.81422026 -30427.61893730
entropy T*S EENTRO = 0.00564682
eigenvalues EBANDS = -2648.90130380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00439925 eV
energy without entropy = -447.01004607 energy(sigma->0) = -447.00628153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1947317E+01 (-0.2210011E+00)
number of electron 325.9999844 magnetization
augmentation part 9.1992618 magnetization
Broyden mixing:
rms(total) = 0.35284E+00 rms(broyden)= 0.35243E+00
rms(prec ) = 0.36845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.2164 1.0417 1.0417 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38645.02876049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75691248
PAW double counting = 33122.20567746 -32452.73305267
entropy T*S EENTRO = -0.05184515
eigenvalues EBANDS = -2636.78217327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05708200 eV
energy without entropy = -445.00523685 energy(sigma->0) = -445.03980029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2319939E+00 (-0.3127040E+00)
number of electron 325.9999827 magnetization
augmentation part 9.4823140 magnetization
Broyden mixing:
rms(total) = 0.63318E+00 rms(broyden)= 0.62958E+00
rms(prec ) = 0.71520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
2.3138 0.9968 0.9968 0.5030 0.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38673.53262024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33166622
PAW double counting = 34969.40729372 -34299.91659529
entropy T*S EENTRO = 0.00055534
eigenvalues EBANDS = -2611.15553530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28907591 eV
energy without entropy = -445.28963125 energy(sigma->0) = -445.28926103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1190851E+00 (-0.5218991E+00)
number of electron 325.9999847 magnetization
augmentation part 9.1113649 magnetization
Broyden mixing:
rms(total) = 0.40103E+00 rms(broyden)= 0.39382E+00
rms(prec ) = 0.45324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.3006 1.0859 1.0859 0.6888 0.4366 0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38678.74262127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95530703
PAW double counting = 35287.76177627 -34618.43730593
entropy T*S EENTRO = -0.01683976
eigenvalues EBANDS = -2606.26646676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16999078 eV
energy without entropy = -445.15315102 energy(sigma->0) = -445.16437753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5662136E-01 (-0.2470796E+00)
number of electron 325.9999834 magnetization
augmentation part 9.3201063 magnetization
Broyden mixing:
rms(total) = 0.32992E+00 rms(broyden)= 0.32635E+00
rms(prec ) = 0.37359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.3117 1.5163 0.9144 0.9144 0.9206 0.3987 0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38680.66422706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93443042
PAW double counting = 35148.34387362 -34478.95387295
entropy T*S EENTRO = -0.04562571
eigenvalues EBANDS = -2604.30410737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11336943 eV
energy without entropy = -445.06774371 energy(sigma->0) = -445.09816085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.6043031E-01 (-0.5317863E-01)
number of electron 325.9999842 magnetization
augmentation part 9.2009051 magnetization
Broyden mixing:
rms(total) = 0.74848E-01 rms(broyden)= 0.70405E-01
rms(prec ) = 0.78477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.3315 2.3315 0.9739 0.9739 0.8074 0.5470 0.5470 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.46548101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08845180
PAW double counting = 35082.66436357 -34413.24950447
entropy T*S EENTRO = -0.05584942
eigenvalues EBANDS = -2603.61107923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05293911 eV
energy without entropy = -444.99708969 energy(sigma->0) = -445.03432264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2741706E-01 (-0.5560755E-02)
number of electron 325.9999844 magnetization
augmentation part 9.1698693 magnetization
Broyden mixing:
rms(total) = 0.15943E+00 rms(broyden)= 0.15890E+00
rms(prec ) = 0.18125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
2.4454 2.4454 0.9175 0.9175 0.7897 0.7897 0.6864 0.4563 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38682.08821777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20830377
PAW double counting = 34973.81296667 -34304.35570107
entropy T*S EENTRO = -0.04044639
eigenvalues EBANDS = -2603.19342103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08035618 eV
energy without entropy = -445.03990979 energy(sigma->0) = -445.06687405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1893058E-01 (-0.5296834E-02)
number of electron 325.9999840 magnetization
augmentation part 9.2235765 magnetization
Broyden mixing:
rms(total) = 0.24693E-01 rms(broyden)= 0.21008E-01
rms(prec ) = 0.26178E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
2.8229 2.4114 0.8664 0.8664 0.9859 0.9859 0.7906 0.7906 0.4585 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38682.70098570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22894666
PAW double counting = 34913.46609454 -34243.99863422
entropy T*S EENTRO = -0.06257685
eigenvalues EBANDS = -2602.57042965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06142559 eV
energy without entropy = -444.99884874 energy(sigma->0) = -445.04056664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5389658E-02 (-0.1092410E-02)
number of electron 325.9999841 magnetization
augmentation part 9.2118607 magnetization
Broyden mixing:
rms(total) = 0.21775E-01 rms(broyden)= 0.21739E-01
rms(prec ) = 0.25371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.6955 2.4290 1.2237 1.0180 1.0180 0.8002 0.8002 0.6716 0.6716 0.4539
0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38682.74809992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27114822
PAW double counting = 34885.79518083 -34216.32444894
entropy T*S EENTRO = -0.05904631
eigenvalues EBANDS = -2602.57770876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06681525 eV
energy without entropy = -445.00776894 energy(sigma->0) = -445.04713315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1058033E-02 (-0.3026314E-03)
number of electron 325.9999840 magnetization
augmentation part 9.2209070 magnetization
Broyden mixing:
rms(total) = 0.94316E-02 rms(broyden)= 0.91906E-02
rms(prec ) = 0.12234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
2.8434 2.4141 1.4105 1.0283 1.0283 0.8608 0.8608 0.7918 0.6842 0.6842
0.4554 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38682.65263500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26850583
PAW double counting = 34878.63354535 -34209.16363701
entropy T*S EENTRO = -0.06096554
eigenvalues EBANDS = -2602.66884655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06787328 eV
energy without entropy = -445.00690774 energy(sigma->0) = -445.04755144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2013962E-02 (-0.7826095E-04)
number of electron 325.9999840 magnetization
augmentation part 9.2185628 magnetization
Broyden mixing:
rms(total) = 0.53946E-02 rms(broyden)= 0.53622E-02
rms(prec ) = 0.75365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.9874 2.3278 1.8807 1.1412 1.1412 0.8503 0.8503 0.8527 0.8527 0.6365
0.6365 0.4539 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38682.37636798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27217253
PAW double counting = 34868.35685543 -34198.88801670
entropy T*S EENTRO = -0.05999617
eigenvalues EBANDS = -2602.95069398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06988725 eV
energy without entropy = -445.00989108 energy(sigma->0) = -445.04988852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2286031E-02 (-0.7412995E-04)
number of electron 325.9999840 magnetization
augmentation part 9.2217045 magnetization
Broyden mixing:
rms(total) = 0.62765E-02 rms(broyden)= 0.62474E-02
rms(prec ) = 0.77397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
3.0396 2.4202 2.4202 1.0779 1.0779 0.8713 0.8713 1.0138 0.9266 0.9266
0.6704 0.6704 0.4544 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38682.13798075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27451861
PAW double counting = 34863.26002621 -34193.79224240
entropy T*S EENTRO = -0.06093073
eigenvalues EBANDS = -2603.19172384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07217328 eV
energy without entropy = -445.01124254 energy(sigma->0) = -445.05186303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1637500E-02 (-0.4308120E-04)
number of electron 325.9999841 magnetization
augmentation part 9.2185314 magnetization
Broyden mixing:
rms(total) = 0.53215E-02 rms(broyden)= 0.52575E-02
rms(prec ) = 0.62372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
3.8768 2.4871 2.4871 1.2233 1.2233 1.0265 1.0265 0.8478 0.8478 0.8865
0.8865 0.3468 0.4542 0.6562 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.99046823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27779818
PAW double counting = 34866.77023987 -34197.30310481
entropy T*S EENTRO = -0.05996940
eigenvalues EBANDS = -2603.34446601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07381078 eV
energy without entropy = -445.01384138 energy(sigma->0) = -445.05382098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1243578E-02 (-0.3875764E-04)
number of electron 325.9999840 magnetization
augmentation part 9.2196092 magnetization
Broyden mixing:
rms(total) = 0.22249E-02 rms(broyden)= 0.22067E-02
rms(prec ) = 0.25564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
4.0477 2.6282 2.5012 1.2113 1.2113 1.0172 1.0172 1.0477 0.8374 0.8374
0.8656 0.8656 0.3468 0.4543 0.6527 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.81125716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28175030
PAW double counting = 34868.04249559 -34198.57562946
entropy T*S EENTRO = -0.06015224
eigenvalues EBANDS = -2603.52842102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07505435 eV
energy without entropy = -445.01490212 energy(sigma->0) = -445.05500361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3531778E-03 (-0.7193963E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2203418 magnetization
Broyden mixing:
rms(total) = 0.17437E-02 rms(broyden)= 0.17329E-02
rms(prec ) = 0.20575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
5.4437 2.7317 2.2213 2.2072 1.1704 1.1704 1.0271 1.0271 0.8537 0.8537
0.8410 0.8410 0.8045 0.3468 0.4542 0.6491 0.6491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.68639352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27885109
PAW double counting = 34870.25147107 -34200.78369108
entropy T*S EENTRO = -0.06045862
eigenvalues EBANDS = -2603.65134610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07540753 eV
energy without entropy = -445.01494892 energy(sigma->0) = -445.05525466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3747542E-03 (-0.8820725E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2206596 magnetization
Broyden mixing:
rms(total) = 0.24089E-02 rms(broyden)= 0.24069E-02
rms(prec ) = 0.27471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
5.9736 2.8142 2.2712 2.1860 1.1162 1.1162 1.0542 1.0542 0.8533 0.8533
0.3468 0.8038 0.8038 0.9021 0.4542 0.6599 0.6599 0.6986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.55562724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27712816
PAW double counting = 34870.73046744 -34201.26196373
entropy T*S EENTRO = -0.06058720
eigenvalues EBANDS = -2603.78135935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07578229 eV
energy without entropy = -445.01519509 energy(sigma->0) = -445.05558655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1025060E-03 (-0.1419677E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2208021 magnetization
Broyden mixing:
rms(total) = 0.26999E-02 rms(broyden)= 0.26987E-02
rms(prec ) = 0.30917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
6.7989 2.8791 2.4185 2.4185 1.3803 0.9820 0.9820 0.8434 0.8434 0.9149
0.9149 0.9881 0.9881 0.3468 0.4542 0.8865 0.6516 0.6516 0.7598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.50432035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27703262
PAW double counting = 34871.62902953 -34202.16089813
entropy T*S EENTRO = -0.06057090
eigenvalues EBANDS = -2603.83231719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07588479 eV
energy without entropy = -445.01531389 energy(sigma->0) = -445.05569449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1021581E-03 (-0.5234660E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2193742 magnetization
Broyden mixing:
rms(total) = 0.17392E-02 rms(broyden)= 0.16999E-02
rms(prec ) = 0.19721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
7.0660 2.9375 2.4115 2.4115 1.0439 1.0439 1.2014 1.2014 0.8389 0.8389
0.9675 0.9675 0.3468 0.4542 0.8398 0.8398 0.6514 0.6514 0.7986 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.43214493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27712588
PAW double counting = 34873.06257552 -34203.59456947
entropy T*S EENTRO = -0.06013830
eigenvalues EBANDS = -2603.90499527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07598695 eV
energy without entropy = -445.01584865 energy(sigma->0) = -445.05594085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2448457E-04 (-0.1190767E-05)
number of electron 325.9999840 magnetization
augmentation part 9.2195935 magnetization
Broyden mixing:
rms(total) = 0.68189E-03 rms(broyden)= 0.68111E-03
rms(prec ) = 0.77736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
7.1881 3.0000 2.4280 2.4280 1.0929 1.0929 0.9072 0.9072 1.1633 1.1633
0.8493 0.8493 0.9750 0.9750 0.9052 0.9052 0.3468 0.4542 0.6514 0.6514
0.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.41186143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27675881
PAW double counting = 34873.02773366 -34203.55968816
entropy T*S EENTRO = -0.06023726
eigenvalues EBANDS = -2603.92487669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07601144 eV
energy without entropy = -445.01577418 energy(sigma->0) = -445.05593235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2182906E-04 (-0.3995198E-06)
number of electron 325.9999840 magnetization
augmentation part 9.2193314 magnetization
Broyden mixing:
rms(total) = 0.14497E-02 rms(broyden)= 0.14477E-02
rms(prec ) = 0.16686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
7.4843 3.1095 2.3867 2.3867 1.9009 1.1947 1.1947 1.0322 1.0322 1.0690
1.0690 0.8483 0.8483 0.3468 0.4542 0.8686 0.8686 0.9215 0.6505 0.6505
0.7165 0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.38979601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27668905
PAW double counting = 34872.79667610 -34203.32866007
entropy T*S EENTRO = -0.06015195
eigenvalues EBANDS = -2603.94695001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07603326 eV
energy without entropy = -445.01588131 energy(sigma->0) = -445.05598261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2482747E-04 (-0.3901494E-06)
number of electron 325.9999840 magnetization
augmentation part 9.2196879 magnetization
Broyden mixing:
rms(total) = 0.37339E-03 rms(broyden)= 0.36283E-03
rms(prec ) = 0.42029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
7.5556 3.2316 2.6087 2.6087 2.0801 1.0482 1.0482 1.0834 1.0834 1.1084
1.1084 0.8487 0.8487 0.3468 0.4542 0.9225 0.9225 0.8963 0.8963 0.6506
0.6506 0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.35633495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27617239
PAW double counting = 34872.00293921 -34202.53495254
entropy T*S EENTRO = -0.06025111
eigenvalues EBANDS = -2603.97979073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07605809 eV
energy without entropy = -445.01580699 energy(sigma->0) = -445.05597439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1737913E-04 (-0.3980956E-06)
number of electron 325.9999840 magnetization
augmentation part 9.2200281 magnetization
Broyden mixing:
rms(total) = 0.61710E-03 rms(broyden)= 0.60899E-03
rms(prec ) = 0.69679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
7.5799 3.3066 2.5119 2.5119 2.1276 1.1015 1.1015 1.0403 1.0403 1.2198
1.2198 1.0978 1.0978 0.8468 0.8468 0.3468 0.4542 0.8656 0.8656 0.6517
0.6517 0.7576 0.7542 0.7542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.32506782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27550282
PAW double counting = 34871.59702622 -34202.12888772
entropy T*S EENTRO = -0.06034795
eigenvalues EBANDS = -2604.01046066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07607547 eV
energy without entropy = -445.01572752 energy(sigma->0) = -445.05595949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3478071E-05 (-0.1345289E-06)
number of electron 325.9999840 magnetization
augmentation part 9.2200281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23997.69428542
-Hartree energ DENC = -38681.31776572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27563549
PAW double counting = 34871.90135474 -34202.43323751
entropy T*S EENTRO = -0.06029223
eigenvalues EBANDS = -2604.01793334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07607895 eV
energy without entropy = -445.01578672 energy(sigma->0) = -445.05598154
--------------------------------------------------------------------------------------------------------
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 -89.8222 2 -89.8372 3 -89.8169 4 -89.8202 5 -89.9372
6 -89.9128 7 -89.6945 8 -90.1678 9 -89.6900 10 -90.1600
11 -90.2435 12 -89.7909 13 -89.8392 14 -89.8216 15 -89.9208
16 -90.0805 17 -90.0769 18 -89.8148 19 -90.1522 20 -89.8586
21 -90.1671 22 -89.8212 23 -89.8452 24 -89.8227 25 -89.8058
26 -89.9969 27 -90.0353 28 -89.6947 29 -90.1698 30 -89.7359
31 -90.1654 32 -89.7923 33 -89.8441 34 -89.8035 35 -89.8823
36 -90.0724 37 -90.2492 38 -89.8368 39 -90.1525 40 -89.8795
41 -90.1648 42 -90.3577 43 -76.5480 44 -76.7483 45 -76.9466
46 -76.9464 47 -76.7260 48 -76.5026 49 -76.9482 50 -76.9539
51 -76.3885 52 -76.8125 53 -76.9414 54 -76.9484 55 -76.7399
56 -76.6731 57 -76.9497 58 -76.9435 59 -39.9460 60 -40.2581
61 -40.2848 62 -39.8462 63 -39.8086 64 -40.2818 65 -40.2581
66 -40.1060 67 -39.9557 68 -40.2670 69 -40.2827 70 -39.8478
71 -40.2833 72 -40.2514 73 -37.0981 74 -68.7424 75 -80.6055
76 -79.6966 77 -80.5610 78 -80.2653 79 -77.6764 80 -79.9217
E-fermi : -0.8353 XC(G=0): -5.5258 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0473 2.00000
2 -24.6465 2.00000
3 -24.5222 2.00000
4 -24.0284 2.00000
5 -23.2910 2.00000
6 -21.6927 2.00000
7 -21.6861 2.00000
8 -21.6426 2.00000
9 -21.6010 2.00000
10 -21.1575 2.00000
11 -21.1557 2.00000
12 -21.1539 2.00000
13 -21.1488 2.00000
14 -21.0182 2.00000
15 -20.9577 2.00000
16 -20.7452 2.00000
17 -20.7180 2.00000
18 -20.6849 2.00000
19 -20.6579 2.00000
20 -20.6292 2.00000
21 -20.5481 2.00000
22 -20.3915 2.00000
23 -15.5353 2.00000
24 -12.3407 2.00000
25 -11.6616 2.00000
26 -11.3459 2.00000
27 -11.2680 2.00000
28 -10.9712 2.00000
29 -10.8820 2.00000
30 -10.7171 2.00000
31 -10.5946 2.00000
32 -10.4748 2.00000
33 -10.4024 2.00000
34 -10.3142 2.00000
35 -10.2729 2.00000
36 -10.2211 2.00000
37 -10.1481 2.00000
38 -10.0593 2.00000
39 -10.0363 2.00000
40 -10.0082 2.00000
41 -9.6960 2.00000
42 -9.6648 2.00000
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44 -9.6036 2.00000
45 -9.4969 2.00000
46 -9.4229 2.00000
47 -9.3037 2.00000
48 -9.1361 2.00000
49 -9.0564 2.00000
50 -8.8425 2.00000
51 -8.8335 2.00000
52 -8.6906 2.00000
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54 -8.4973 2.00000
55 -8.3267 2.00000
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57 -7.9168 2.00000
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60 -7.7374 2.00000
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62 -7.6101 2.00000
63 -7.5765 2.00000
64 -7.4153 2.00000
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66 -7.0313 2.00000
67 -6.9900 2.00000
68 -6.9376 2.00000
69 -6.9004 2.00000
70 -6.8740 2.00000
71 -6.8414 2.00000
72 -6.8125 2.00000
73 -6.7610 2.00000
74 -6.6375 2.00000
75 -6.5448 2.00000
76 -6.4725 2.00000
77 -6.3145 2.00000
78 -6.2602 2.00000
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80 -6.0749 2.00000
81 -5.8740 2.00000
82 -5.8214 2.00000
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84 -5.7155 2.00000
85 -5.6953 2.00000
86 -5.6738 2.00000
87 -5.6214 2.00000
88 -5.5606 2.00000
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90 -5.4963 2.00000
91 -5.3957 2.00000
92 -5.2165 2.00000
93 -5.1389 2.00000
94 -5.0725 2.00000
95 -5.0027 2.00000
96 -4.9782 2.00000
97 -4.9683 2.00000
98 -4.9644 2.00000
99 -4.9303 2.00000
100 -4.8870 2.00000
101 -4.7712 2.00000
102 -4.7491 2.00000
103 -4.7080 2.00000
104 -4.6942 2.00000
105 -4.6664 2.00000
106 -4.6250 2.00000
107 -4.5951 2.00000
108 -4.5784 2.00000
109 -4.5395 2.00000
110 -4.5025 2.00000
111 -4.4291 2.00000
112 -4.4045 2.00000
113 -4.3890 2.00000
114 -4.3390 2.00000
115 -4.3071 2.00000
116 -4.2198 2.00000
117 -4.0988 2.00000
118 -4.0937 2.00000
119 -4.0784 2.00000
120 -4.0755 2.00000
121 -4.0443 2.00000
122 -3.9569 2.00000
123 -3.9226 2.00000
124 -3.8693 2.00000
125 -3.7866 2.00000
126 -3.7075 2.00000
127 -3.6779 2.00000
128 -3.6722 2.00000
129 -3.6030 2.00000
130 -3.5038 2.00000
131 -3.4857 2.00000
132 -3.4632 2.00000
133 -3.4249 2.00000
134 -3.3983 2.00000
135 -3.1691 2.00000
136 -3.1387 2.00000
137 -3.0872 2.00000
138 -2.6259 2.00000
139 -2.6045 2.00000
140 -2.5480 2.00000
141 -2.4203 2.00000
142 -2.3383 2.00000
143 -2.3124 2.00000
144 -2.3044 2.00000
145 -2.2822 2.00000
146 -2.2576 2.00000
147 -2.2220 2.00000
148 -2.2215 2.00000
149 -2.1935 2.00000
150 -2.1627 2.00000
151 -2.0555 2.00000
152 -1.9793 2.00000
153 -1.9401 2.00000
154 -1.9259 2.00000
155 -1.9105 2.00000
156 -1.8791 2.00000
157 -1.8285 2.00000
158 -1.7331 2.00000
159 -1.5971 2.00000
160 -1.4162 2.00032
161 -1.0733 2.07053
162 -0.9027 1.53561
163 -0.8195 0.86628
164 -0.5840 -0.07062
165 0.3303 -0.00000
166 0.6484 -0.00000
167 0.6584 -0.00000
168 0.7203 -0.00000
169 0.7234 -0.00000
170 0.7283 -0.00000
171 0.8972 -0.00000
172 0.9404 -0.00000
173 0.9859 -0.00000
174 1.0036 -0.00000
175 1.0937 -0.00000
176 1.2003 -0.00000
177 1.2525 -0.00000
178 1.3902 -0.00000
179 1.5890 -0.00000
180 1.6384 -0.00000
181 1.7205 -0.00000
182 1.7335 -0.00000
183 2.0756 -0.00000
184 2.0904 -0.00000
185 2.1572 -0.00000
186 2.2385 -0.00000
187 2.2451 -0.00000
188 2.3095 -0.00000
189 2.4145 -0.00000
190 2.4467 -0.00000
191 2.4886 -0.00000
192 2.4993 -0.00000
193 2.5332 -0.00000
194 2.5611 -0.00000
195 2.6327 -0.00000
196 2.8099 -0.00000
197 2.8281 -0.00000
198 2.8853 -0.00000
199 3.0149 -0.00000
200 3.1064 -0.00000
201 3.1803 -0.00000
202 3.1977 -0.00000
203 3.2117 -0.00000
204 3.2470 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0457 2.00000
2 -24.6459 2.00000
3 -24.5228 2.00000
4 -24.0281 2.00000
5 -23.2899 2.00000
6 -21.6918 2.00000
7 -21.5298 2.00000
8 -21.5272 2.00000
9 -21.4962 2.00000
10 -21.4941 2.00000
11 -21.4423 2.00000
12 -21.3990 2.00000
13 -20.8383 2.00000
14 -20.8360 2.00000
15 -20.7994 2.00000
16 -20.7963 2.00000
17 -20.7246 2.00000
18 -20.7132 2.00000
19 -20.6309 2.00000
20 -20.5828 2.00000
21 -20.5512 2.00000
22 -20.5285 2.00000
23 -15.5343 2.00000
24 -11.8127 2.00000
25 -11.8073 2.00000
26 -11.1943 2.00000
27 -11.1767 2.00000
28 -10.9572 2.00000
29 -10.9296 2.00000
30 -10.8090 2.00000
31 -10.8014 2.00000
32 -10.7220 2.00000
33 -10.6560 2.00000
34 -10.5272 2.00000
35 -10.5049 2.00000
36 -10.3192 2.00000
37 -10.2861 2.00000
38 -10.2773 2.00000
39 -10.2634 2.00000
40 -9.7449 2.00000
41 -9.7263 2.00000
42 -9.6484 2.00000
43 -9.5766 2.00000
44 -9.5484 2.00000
45 -9.4617 2.00000
46 -9.3746 2.00000
47 -9.3680 2.00000
48 -9.3567 2.00000
49 -9.3304 2.00000
50 -8.6824 2.00000
51 -8.6599 2.00000
52 -8.6423 2.00000
53 -8.4457 2.00000
54 -8.4324 2.00000
55 -8.3583 2.00000
56 -8.2441 2.00000
57 -8.0497 2.00000
58 -7.8158 2.00000
59 -7.7262 2.00000
60 -7.5162 2.00000
61 -7.5082 2.00000
62 -7.4314 2.00000
63 -7.4195 2.00000
64 -7.3211 2.00000
65 -7.2156 2.00000
66 -7.0145 2.00000
67 -6.8581 2.00000
68 -6.8335 2.00000
69 -6.8036 2.00000
70 -6.7145 2.00000
71 -6.6273 2.00000
72 -6.5276 2.00000
73 -6.4217 2.00000
74 -6.3187 2.00000
75 -6.1171 2.00000
76 -6.0237 2.00000
77 -6.0142 2.00000
78 -5.9259 2.00000
79 -5.8917 2.00000
80 -5.8506 2.00000
81 -5.8356 2.00000
82 -5.7489 2.00000
83 -5.6952 2.00000
84 -5.6123 2.00000
85 -5.5349 2.00000
86 -5.4912 2.00000
87 -5.4892 2.00000
88 -5.4368 2.00000
89 -5.4097 2.00000
90 -5.3869 2.00000
91 -5.3424 2.00000
92 -5.3323 2.00000
93 -5.2546 2.00000
94 -5.1856 2.00000
95 -5.1428 2.00000
96 -5.1151 2.00000
97 -5.0289 2.00000
98 -5.0081 2.00000
99 -4.9750 2.00000
100 -4.9247 2.00000
101 -4.9093 2.00000
102 -4.8762 2.00000
103 -4.8597 2.00000
104 -4.8197 2.00000
105 -4.7660 2.00000
106 -4.6890 2.00000
107 -4.6438 2.00000
108 -4.5799 2.00000
109 -4.5342 2.00000
110 -4.5126 2.00000
111 -4.4902 2.00000
112 -4.4735 2.00000
113 -4.4077 2.00000
114 -4.3484 2.00000
115 -4.3174 2.00000
116 -4.2822 2.00000
117 -4.2736 2.00000
118 -4.1973 2.00000
119 -4.1573 2.00000
120 -4.0645 2.00000
121 -4.0252 2.00000
122 -4.0098 2.00000
123 -3.9320 2.00000
124 -3.9152 2.00000
125 -3.8901 2.00000
126 -3.8679 2.00000
127 -3.8298 2.00000
128 -3.7835 2.00000
129 -3.7622 2.00000
130 -3.6356 2.00000
131 -3.6154 2.00000
132 -3.3769 2.00000
133 -3.3320 2.00000
134 -3.3222 2.00000
135 -3.3082 2.00000
136 -3.2421 2.00000
137 -3.2157 2.00000
138 -3.1131 2.00000
139 -3.0698 2.00000
140 -3.0517 2.00000
141 -3.0259 2.00000
142 -2.9898 2.00000
143 -2.8974 2.00000
144 -2.8717 2.00000
145 -2.6277 2.00000
146 -2.5488 2.00000
147 -2.3189 2.00000
148 -2.3099 2.00000
149 -2.2716 2.00000
150 -2.1995 2.00000
151 -2.1786 2.00000
152 -2.1488 2.00000
153 -2.1138 2.00000
154 -2.0165 2.00000
155 -2.0056 2.00000
156 -1.9133 2.00000
157 -1.8887 2.00000
158 -1.8781 2.00000
159 -1.8500 2.00000
160 -1.8177 2.00000
161 -1.7942 2.00000
162 -1.6643 2.00000
163 -1.6625 2.00000
164 -0.8206 0.87566
165 0.3991 -0.00000
166 0.4193 -0.00000
167 0.8619 -0.00000
168 0.8667 -0.00000
169 1.5429 -0.00000
170 1.5828 -0.00000
171 1.6112 -0.00000
172 1.6430 -0.00000
173 1.6697 -0.00000
174 1.6866 -0.00000
175 1.7960 -0.00000
176 1.8161 -0.00000
177 1.9775 -0.00000
178 2.0072 -0.00000
179 2.2256 -0.00000
180 2.2288 -0.00000
181 2.2629 -0.00000
182 2.2863 -0.00000
183 2.3751 -0.00000
184 2.3903 -0.00000
185 2.3931 -0.00000
186 2.4177 -0.00000
187 2.4293 -0.00000
188 2.4578 -0.00000
189 2.5978 -0.00000
190 2.6253 -0.00000
191 2.6556 -0.00000
192 2.6992 -0.00000
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195 3.3272 -0.00000
196 3.3447 -0.00000
197 3.4177 -0.00000
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200 3.5112 -0.00000
201 3.5421 -0.00000
202 3.5557 -0.00000
203 3.6140 -0.00000
204 3.6621 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0467 2.00000
2 -24.6460 2.00000
3 -24.5218 2.00000
4 -24.0282 2.00000
5 -23.2904 2.00000
6 -21.6922 2.00000
7 -21.6695 2.00000
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10 -21.1568 2.00000
11 -21.1557 2.00000
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15 -20.9576 2.00000
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106 -4.6287 2.00000
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128 -3.4427 2.00000
129 -3.4230 2.00000
130 -3.4090 2.00000
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134 -3.1454 2.00000
135 -3.1308 2.00000
136 -3.0797 2.00000
137 -2.9474 2.00000
138 -2.9256 2.00000
139 -2.8260 2.00000
140 -2.7570 2.00000
141 -2.6803 2.00000
142 -2.6753 2.00000
143 -2.6121 2.00000
144 -2.5950 2.00000
145 -2.2815 2.00000
146 -2.2352 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30160.84936-35829.04041 29665.81969 111.31168 9.96927 12.29730
Hartree 34557.03548-29455.99850 33580.24179 41.32610 31.75097 29.28255
E(xc) -1328.46358 -1330.06921 -1327.77165 0.28660 -0.08085 -0.24972
Local -68980.32180 61018.30163-67465.41170 -149.35308 -46.84538 -51.83241
n-local 890.69702 909.51648 909.83586 -0.26492 -0.65165 3.18316
augment -22.19909 -20.64278 -24.63179 -0.47277 0.21115 1.22389
Kinetic 4575.61675 4544.01526 4502.09854 -5.27028 6.31935 6.26399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2292147 -19.3608688 -15.2625988 -2.4366574 0.6728557 0.1687637
in kB -1.6981203 -14.7482811 -11.6263945 -1.8561413 0.5125527 0.1285569
external PRESSURE = -9.3575986 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.404E+02 -.877E+02 0.309E+02 -.455E+02 0.887E+02 -.353E+02 0.511E+01 -.104E+01 0.445E+01 0.761E-04 0.883E-05 0.764E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.814E+00 -.468E+01 -.182E-04 0.846E-04 -.342E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 -.407E-05 -.526E-04 -.237E-05
0.396E+02 -.853E+02 -.283E+02 -.445E+02 0.863E+02 0.326E+02 0.495E+01 -.101E+01 -.433E+01 -.370E-04 0.457E-04 0.547E-04
0.151E+02 -.112E+03 0.144E+02 -.156E+02 0.116E+03 -.192E+02 0.709E+00 -.478E+01 0.524E+01 0.607E-04 0.143E-03 -.905E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 -.212E-04 -.465E-04 0.776E-05
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.907E+00 0.464E+01 -.245E-04 0.838E-04 0.238E-04
-.269E+02 -.122E+03 0.222E+02 0.319E+02 0.128E+03 -.224E+02 -.496E+01 -.623E+01 0.901E-01 -.181E-04 0.928E-04 0.642E-04
0.381E+02 -.848E+02 0.289E+02 -.433E+02 0.858E+02 -.332E+02 0.523E+01 -.102E+01 0.429E+01 0.491E-04 0.394E-04 0.693E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.470E+01 -.225E-04 0.789E-04 -.370E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 -.130E-04 -.519E-04 0.270E-06
0.324E+02 -.845E+02 -.320E+02 -.372E+02 0.854E+02 0.363E+02 0.481E+01 -.912E+00 -.437E+01 -.743E-04 0.259E-04 0.482E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.860E+00 -.470E+01 -.162E-04 -.517E-04 0.127E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.466E+01 -.359E-04 0.841E-04 0.268E-04
0.732E-01 -.679E+02 0.751E+01 0.711E-01 0.645E+02 -.817E+01 -.292E+00 0.511E+01 0.959E+00 0.679E-05 -.205E-03 -.481E-05
0.254E+02 -.581E+03 -.769E+02 -.312E+02 0.595E+03 0.764E+02 0.515E+01 -.144E+02 0.164E+01 0.262E-03 -.193E-03 0.858E-04
-.214E+03 -.813E+03 -.675E+02 0.259E+03 0.829E+03 0.609E+02 -.451E+02 -.151E+02 0.650E+01 -.974E-03 0.187E-03 -.929E-03
0.128E+03 -.841E+03 0.363E+03 -.139E+03 0.863E+03 -.403E+03 0.105E+02 -.222E+02 0.388E+02 0.722E-03 0.299E-04 0.146E-02
0.522E+02 -.803E+03 -.330E+03 -.647E+02 0.819E+03 0.374E+03 0.124E+02 -.153E+02 -.439E+02 -.474E-03 0.735E-04 -.195E-02
0.201E+03 -.763E+03 -.297E+02 -.228E+03 0.775E+03 0.387E+02 0.272E+02 -.122E+02 -.864E+01 0.899E-03 0.627E-03 0.453E-03
0.204E+02 -.825E+03 -.401E+02 -.230E+02 0.865E+03 0.469E+02 0.266E+01 -.419E+02 -.712E+01 -.417E-04 -.130E-02 -.959E-04
-.261E+03 -.743E+03 0.260E+03 0.287E+03 0.756E+03 -.273E+03 -.253E+02 -.140E+02 0.127E+02 -.448E-03 0.347E-03 0.204E-02
-----------------------------------------------------------------------------------------------
-.924E+02 0.724E+02 0.390E+02 -.114E-12 0.216E-11 -.512E-12 0.925E+02 -.724E+02 -.389E+02 -.171E-03 0.749E-02 0.986E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50882 7.79841 0.67637 0.003870 0.001390 0.016321
6.51393 9.75950 4.81457 -0.001481 -0.002171 0.008067
0.76087 7.79104 2.08513 0.005038 -0.000337 -0.008585
0.76313 9.71439 3.44252 -0.003378 0.012383 -0.007844
6.58876 13.74745 4.75770 0.036970 -0.067112 -0.159024
0.78933 13.61640 3.30558 -0.014925 0.001394 0.081011
6.49079 11.62769 0.72173 0.002440 0.023484 0.002874
6.48112 5.82505 4.79241 0.001733 -0.000926 -0.007573
0.76051 11.61517 2.08053 0.007473 0.009991 -0.003762
0.73192 5.80529 3.39960 -0.001913 -0.003555 0.004231
2.64769 16.60405 5.63959 -0.323654 1.278400 -0.060772
6.51383 7.80716 6.12345 0.000138 -0.006206 0.012264
6.50911 9.74174 10.17527 -0.009634 0.003437 0.008108
0.76347 7.83869 7.52871 0.002366 0.004788 -0.014399
0.77091 9.83007 8.81166 0.004186 -0.003881 -0.000089
6.53348 13.61526 10.30073 -0.036843 -0.043835 -0.006853
0.79442 13.74160 8.89584 -0.061663 -1.252791 0.503903
6.52434 11.76234 6.07287 -0.009009 -0.006782 -0.009121
6.48094 5.80573 10.21419 0.004451 -0.000954 -0.005902
0.77506 11.81158 7.48385 -0.014543 -0.015433 -0.016678
0.73502 5.83586 8.83187 0.001691 -0.002705 0.006756
2.67785 7.79924 0.67806 0.002553 0.003088 0.016577
2.68347 9.74188 4.80612 -0.001928 0.009098 -0.017005
4.59402 7.80437 2.08531 0.000439 0.007317 -0.013789
4.60188 9.73049 3.44415 0.002778 0.008007 0.006830
2.68024 13.66556 4.71640 -0.005838 -0.036350 -0.215967
4.64535 13.74313 3.39835 0.068978 -0.208202 -0.023672
2.71242 11.62129 0.74562 0.003123 0.027793 0.010258
2.64646 5.81552 4.79116 0.002124 -0.002486 -0.011679
4.61289 11.69039 2.16709 -0.010186 -0.034991 0.000978
4.56415 5.81761 3.40201 0.006720 -0.002929 0.009779
2.67372 7.79538 6.12098 0.001004 0.007913 0.016544
2.69230 9.74518 10.18187 0.004786 0.006601 0.009054
4.59280 7.81747 7.51524 0.004416 0.000869 -0.012428
4.59994 9.79581 8.79929 -0.004846 0.006925 0.016259
2.71012 13.60341 10.32954 -0.013689 -0.026519 -0.020406
4.60243 13.70987 8.87865 0.029008 -0.008367 0.065163
2.69160 11.72839 6.07764 0.024375 0.002921 0.026923
2.65068 5.80661 10.21607 0.004307 -0.001014 -0.007268
4.60810 11.77515 7.48406 0.004554 0.004429 0.008369
4.56520 5.82485 8.82901 -0.000583 -0.000659 0.005089
4.55987 16.76653 8.03949 0.270624 -0.230305 0.323466
2.48400 14.94074 5.74021 0.867382 0.447120 -0.431224
0.86614 14.93437 2.26249 0.020714 -0.026100 0.019788
2.56455 4.50944 5.85613 0.000936 -0.000152 0.000900
0.64681 4.49461 2.34043 -0.000521 -0.003816 -0.002496
2.78417 14.93202 0.50615 0.025335 -0.009578 -0.025106
0.84316 15.24194 8.43680 -0.006220 2.051706 -1.002839
2.56487 4.50201 0.44486 -0.001025 -0.002978 0.001718
0.65058 4.55523 7.73738 -0.002147 0.000666 -0.005198
6.67208 14.98475 5.83215 -0.047160 0.054681 0.104700
4.73360 14.96819 2.25434 -0.064787 0.091258 0.167147
6.39423 4.52244 5.86127 0.000770 -0.003321 -0.000602
4.48173 4.50916 2.33980 0.000877 -0.001627 -0.000881
6.60550 14.94774 0.47396 0.018580 -0.014880 -0.043639
4.55928 15.11936 8.04787 -0.026520 -0.129273 -0.005523
6.39650 4.50137 0.44315 -0.000488 -0.001325 0.002569
4.47977 4.53819 7.74172 -0.001207 -0.003174 -0.003478
0.09963 15.05126 1.61491 -0.003227 -0.008702 0.015367
7.15412 4.43950 6.51365 0.001729 0.001719 -0.000183
1.40519 4.40493 1.68866 0.002988 -0.000125 -0.000238
2.01661 15.04642 1.15981 -0.015846 -0.006856 0.004366
0.74201 15.89282 7.67416 0.207678 -0.642092 0.470138
7.15475 4.40994 1.09515 0.002738 -0.001398 -0.001118
1.41276 4.45861 7.08907 0.002054 -0.000707 0.001246
7.30059 15.74053 5.79599 -0.018494 0.003295 -0.146153
3.94733 15.08185 1.62939 -0.021916 -0.016206 -0.005159
3.32288 4.42505 6.50969 0.004603 0.000768 -0.000929
5.24022 4.41742 1.68824 0.001473 0.000423 -0.000656
5.84840 15.04874 1.14441 -0.002249 0.005047 -0.005283
3.32360 4.41305 1.09650 0.000437 0.001653 0.000211
5.24076 4.44940 7.09089 0.002841 -0.002654 -0.000002
3.39714 18.99225 7.00274 -0.148374 1.625370 0.303291
3.49294 17.41382 6.90373 -0.609800 0.208445 1.136809
6.06682 17.21761 7.82217 0.165287 0.107428 -0.104852
2.19717 17.28024 4.25950 -1.237960 -0.298359 -0.755388
4.15611 17.22992 9.50820 -0.099077 0.070994 0.135666
1.08694 16.81046 6.29730 -0.369711 -0.019464 0.371756
3.33692 20.00918 7.17962 0.102513 -1.597641 -0.285841
4.22728 17.11939 5.06202 1.261763 -1.341865 -0.444887
-----------------------------------------------------------------------------------
total drift: 0.055851 0.000395 0.072573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0760789488 eV
energy without entropy= -445.0157867213 energy(sigma->0) = -445.05598154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.923 0.171 1.797
6 0.710 0.927 0.152 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.603 0.915 0.479 1.997
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.717 0.908 0.152 1.776
17 0.708 0.928 0.209 1.845
18 0.727 0.918 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.915 0.054 1.695
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.924 0.169 1.800
27 0.710 0.911 0.151 1.772
28 0.726 0.939 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.728 0.925 0.057 1.710
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.910 0.153 1.779
37 0.707 0.901 0.170 1.777
38 0.726 0.923 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.725 0.918 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.632 0.966 0.496 2.094
43 1.245 2.948 0.006 4.199
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.234 2.982 0.007 4.223
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.951 0.009 4.202
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.971 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.131 0.005 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.120 0.006 0.000 0.126
74 1.024 2.056 0.008 3.088
75 1.474 3.753 0.006 5.233
76 1.474 3.759 0.006 5.239
77 1.475 3.749 0.006 5.229
78 1.470 3.753 0.004 5.227
79 1.472 3.720 0.005 5.197
80 1.488 3.683 0.004 5.176
--------------------------------------------------
tot 61.80 110.40 5.07 177.27
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 827.436
User time (sec): 825.592
System time (sec): 1.844
Elapsed time (sec): 827.495
Maximum memory used (kb): 1601812.
Average memory used (kb): N/A
Minor page faults: 182583
Major page faults: 0
Voluntary context switches: 8738