./iterations/neb0_image09_iter16_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 11:36:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 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 2.36
3 0.100 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 2.35
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 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 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.658 0.519- 76 1.61 43 1.72 74 1.72 80 1.74 78 1.77
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 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.62 16 2.39 20 2.39 36 2.40
18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 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 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 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 0.349 0.540 0.435- 43 1.63 6 2.36 38 2.38 27 2.38
27 0.607 0.543 0.314- 52 1.67 26 2.38 5 2.38 30 2.39
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 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 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.352 0.463 0.560- 23 2.36 26 2.38 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 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.662 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.325 0.590 0.528- 26 1.63 11 1.72
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 0.99 17 1.62
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 0.874 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.209- 67 1.01 27 1.67
53 0.835 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 0.043- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.62 42 1.66
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 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.108 0.627 0.706- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.536- 51 0.99
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 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 0.442 0.752 0.646- 79 1.02
74 0.450 0.688 0.641- 42 1.69 11 1.72
75 0.791 0.681 0.721- 42 1.60
76 0.267 0.682 0.393- 11 1.61
77 0.540 0.680 0.879- 42 1.60
78 0.139 0.663 0.588- 11 1.77
79 0.436 0.791 0.662- 73 1.02
80 0.554 0.658 0.454- 11 1.74
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)
0.849574310 0.308077900 0.062344400
0.850264250 0.385387410 0.444259550
0.099519680 0.307730660 0.192329280
0.099738820 0.383675490 0.317579130
0.860755960 0.543224550 0.439601440
0.102906780 0.537741650 0.304606230
0.846817070 0.459281080 0.066759580
0.845969420 0.230127780 0.442244760
0.099294680 0.458708780 0.191934100
0.095675920 0.229324910 0.313599380
0.346806660 0.657853290 0.518629250
0.850299480 0.308366350 0.565125000
0.849330850 0.384852920 0.938975780
0.099868600 0.309768650 0.694824950
0.100783650 0.388443170 0.813217280
0.852583770 0.537685090 0.950846040
0.104296220 0.542595750 0.821023410
0.851432260 0.464512160 0.559993660
0.845974900 0.229374740 0.942490320
0.101416740 0.466569710 0.690064410
0.096140750 0.230613270 0.814931900
0.349677340 0.308110250 0.062505070
0.350352570 0.384663180 0.443319120
0.599704530 0.308348610 0.192337050
0.600813350 0.384379370 0.317884670
0.349093860 0.540156920 0.435497550
0.606784010 0.542995700 0.313674780
0.354568080 0.459026210 0.069239230
0.345487830 0.229725220 0.442137130
0.602292330 0.461907690 0.200778480
0.595805970 0.229893340 0.313893580
0.349068380 0.307879170 0.564878030
0.351627920 0.385001990 0.939638310
0.599544530 0.308818610 0.693493880
0.600396140 0.387007620 0.811904830
0.354517070 0.537211240 0.953666470
0.601228760 0.541679480 0.818628110
0.351715910 0.463123480 0.560487730
0.346214070 0.229395790 0.942660440
0.601617340 0.465106030 0.690481000
0.595990880 0.230111070 0.814613430
0.593564040 0.662473120 0.742530500
0.325039180 0.590355990 0.528080750
0.113258420 0.589566520 0.208390250
0.334838390 0.178092020 0.540225780
0.084559930 0.177558710 0.215928510
0.363609610 0.589623030 0.046658640
0.109362320 0.604277640 0.780601550
0.334885980 0.177901290 0.041052510
0.085061180 0.180101450 0.713805790
0.874096080 0.591033110 0.540732760
0.617569050 0.591389870 0.208668170
0.834575840 0.178645880 0.540713370
0.585047250 0.178229990 0.215899830
0.861975970 0.590269500 0.043453900
0.595609720 0.596956690 0.742825640
0.834882820 0.177879750 0.040876240
0.584748450 0.179326790 0.714254520
0.013179630 0.594440910 0.148731600
0.933726030 0.175386410 0.600925260
0.183555290 0.174021060 0.155810380
0.263413730 0.594221570 0.107115050
0.107786100 0.626941630 0.706096430
0.933870080 0.174229220 0.100993050
0.184594640 0.176218740 0.654060540
0.953758830 0.621594730 0.535906220
0.515421230 0.595805540 0.150449760
0.433808070 0.174765380 0.600521790
0.684034200 0.174587890 0.155796090
0.763306300 0.594371520 0.105701420
0.433907580 0.174395730 0.101173660
0.684087630 0.175792610 0.654237240
0.441946760 0.751602670 0.646389830
0.450249790 0.688160790 0.640914260
0.790669640 0.680842370 0.721459610
0.267118530 0.682464690 0.393300150
0.539928330 0.680275380 0.878807150
0.138860340 0.662979760 0.587822670
0.436320870 0.791053900 0.662433890
0.553863210 0.658144220 0.453807850
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)
0.84957431 0.30807790 0.06234440
0.85026425 0.38538741 0.44425955
0.09951968 0.30773066 0.19232928
0.09973882 0.38367549 0.31757913
0.86075596 0.54322455 0.43960144
0.10290678 0.53774165 0.30460623
0.84681707 0.45928108 0.06675958
0.84596942 0.23012778 0.44224476
0.09929468 0.45870878 0.19193410
0.09567592 0.22932491 0.31359938
0.34680666 0.65785329 0.51862925
0.85029948 0.30836635 0.56512500
0.84933085 0.38485292 0.93897578
0.09986860 0.30976865 0.69482495
0.10078365 0.38844317 0.81321728
0.85258377 0.53768509 0.95084604
0.10429622 0.54259575 0.82102341
0.85143226 0.46451216 0.55999366
0.84597490 0.22937474 0.94249032
0.10141674 0.46656971 0.69006441
0.09614075 0.23061327 0.81493190
0.34967734 0.30811025 0.06250507
0.35035257 0.38466318 0.44331912
0.59970453 0.30834861 0.19233705
0.60081335 0.38437937 0.31788467
0.34909386 0.54015692 0.43549755
0.60678401 0.54299570 0.31367478
0.35456808 0.45902621 0.06923923
0.34548783 0.22972522 0.44213713
0.60229233 0.46190769 0.20077848
0.59580597 0.22989334 0.31389358
0.34906838 0.30787917 0.56487803
0.35162792 0.38500199 0.93963831
0.59954453 0.30881861 0.69349388
0.60039614 0.38700762 0.81190483
0.35451707 0.53721124 0.95366647
0.60122876 0.54167948 0.81862811
0.35171591 0.46312348 0.56048773
0.34621407 0.22939579 0.94266044
0.60161734 0.46510603 0.69048100
0.59599088 0.23011107 0.81461343
0.59356404 0.66247312 0.74253050
0.32503918 0.59035599 0.52808075
0.11325842 0.58956652 0.20839025
0.33483839 0.17809202 0.54022578
0.08455993 0.17755871 0.21592851
0.36360961 0.58962303 0.04665864
0.10936232 0.60427764 0.78060155
0.33488598 0.17790129 0.04105251
0.08506118 0.18010145 0.71380579
0.87409608 0.59103311 0.54073276
0.61756905 0.59138987 0.20866817
0.83457584 0.17864588 0.54071337
0.58504725 0.17822999 0.21589983
0.86197597 0.59026950 0.04345390
0.59560972 0.59695669 0.74282564
0.83488282 0.17787975 0.04087624
0.58474845 0.17932679 0.71425452
0.01317963 0.59444091 0.14873160
0.93372603 0.17538641 0.60092526
0.18355529 0.17402106 0.15581038
0.26341373 0.59422157 0.10711505
0.10778610 0.62694163 0.70609643
0.93387008 0.17422922 0.10099305
0.18459464 0.17621874 0.65406054
0.95375883 0.62159473 0.53590622
0.51542123 0.59580554 0.15044976
0.43380807 0.17476538 0.60052179
0.68403420 0.17458789 0.15579609
0.76330630 0.59437152 0.10570142
0.43390758 0.17439573 0.10117366
0.68408763 0.17579261 0.65423724
0.44194676 0.75160267 0.64638983
0.45024979 0.68816079 0.64091426
0.79066964 0.68084237 0.72145961
0.26711853 0.68246469 0.39330015
0.53992833 0.68027538 0.87880715
0.13886034 0.66297976 0.58782267
0.43632087 0.79105390 0.66243389
0.55386321 0.65814422 0.45380785
position of ions in cartesian coordinates (Angst):
6.51037289 7.80244251 0.67564247
6.51565997 9.76039862 4.81455625
0.76262926 7.79364824 2.08432241
0.76430855 9.71704219 3.44168760
6.59605900 13.75781360 4.76407510
0.78858495 13.61895258 3.30109691
6.48924389 11.63184449 0.72349093
6.48274826 5.82826218 4.79272145
0.76090506 11.61735030 2.08003974
0.73317414 5.80792854 3.39855802
2.65761412 16.66092399 5.62052003
6.51592995 7.80974785 6.12440656
6.50850724 9.74686202 10.17592466
0.76530307 7.84526278 7.52999864
0.77231519 9.83778941 8.81304710
6.53343469 13.61752013 10.30456576
0.79923236 13.74188848 8.89764416
6.52461055 11.76432787 6.06879689
6.48279026 5.80919054 10.21401265
0.77716662 11.81643779 7.47840743
0.73673618 5.84055780 8.83162888
2.67961242 7.80326181 0.67738369
2.68478678 9.74205663 4.80436457
4.59559578 7.80929857 2.08440662
4.60409278 9.73486880 3.44499882
2.67514116 13.68012219 4.71960018
4.64984655 13.75201770 3.39937515
2.71709065 11.62538960 0.75036354
2.64750779 5.81806687 4.79155503
4.61542635 11.69836654 2.17588859
4.56572073 5.82232471 3.40174634
2.67494590 7.79740944 6.12173008
2.69455991 9.75063740 10.18310467
4.59436969 7.82120188 7.51557349
4.60089566 9.80143239 8.79882374
2.71669976 13.60551931 10.33513149
4.60727611 13.71868285 8.87168567
2.69523419 11.72915788 6.07415126
2.65307304 5.80972366 10.21585628
4.61025384 11.77936834 7.48292212
4.56713771 5.82783898 8.82817754
4.54854059 16.77792673 8.04699609
2.49080774 14.95147387 5.72294839
0.86791060 14.93147960 2.25837932
2.56590007 4.51039412 5.85456724
0.64799120 4.49688740 2.34007340
2.78637680 14.93291078 0.50565181
0.83805439 15.30405637 8.45958195
2.56626475 4.50556365 0.44489672
0.65183233 4.56128534 7.73569894
6.69828567 14.96862275 5.86006151
4.73249339 14.97765813 2.26139121
6.39543812 4.52442129 5.85985138
4.48327558 4.51388837 2.33976259
6.60540806 14.94928341 0.47092121
4.56421685 15.11864452 8.05019460
6.39779054 4.50501812 0.44298644
4.48098585 4.54166615 7.74056194
0.10099682 15.05492937 1.61184302
7.15523594 4.44187130 6.51238328
1.40660254 4.40729217 1.68855760
2.01856575 15.04937433 1.16083365
0.82597566 15.87804911 7.65215060
7.15633981 4.41256407 1.09448794
1.41456719 4.46295105 7.08822413
7.30874929 15.74263245 5.80775504
3.94972443 15.08949027 1.63046317
3.32431462 4.42614297 6.50801077
5.24182248 4.42164782 1.68840273
5.84929251 15.05317199 1.14551377
3.32507718 4.41678114 1.09644526
5.24223192 4.45215880 7.09013907
3.38668222 19.03523954 7.00509465
3.45030917 17.42849780 6.94575447
6.05898052 17.24315003 7.81864537
2.04695601 17.28423723 4.26229598
4.13752479 17.22879033 9.52386157
1.06410067 16.79075800 6.37038711
3.34357046 20.03438928 7.17896830
4.24430916 16.66829214 4.91803366
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2366
Maximum index for augmentation-charges 4213 (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) : 0.2095390E+04 (-0.1161008E+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 = 24185.85077548
-Hartree energ DENC = -38363.48190453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16576466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00312608
eigenvalues EBANDS = -537.22849472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.39036770 eV
energy without entropy = 2095.39349378 energy(sigma->0) = 2095.39140972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237347E+04 (-0.2148551E+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 = 24185.85077548
-Hartree energ DENC = -38363.48190453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16576466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02184329
eigenvalues EBANDS = -2774.60018915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95635736 eV
energy without entropy = -141.97820065 energy(sigma->0) = -141.96363846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3243164E+03 (-0.3208879E+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 = 24185.85077548
-Hartree energ DENC = -38363.48190453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16576466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01418842
eigenvalues EBANDS = -3098.88051395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.27271388 eV
energy without entropy = -466.25852545 energy(sigma->0) = -466.26798440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1274583E+02 (-0.1269600E+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 = 24185.85077548
-Hartree energ DENC = -38363.48190453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16576466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01614270
eigenvalues EBANDS = -3111.62438529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.01853949 eV
energy without entropy = -479.00239679 energy(sigma->0) = -479.01315859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4560659E+00 (-0.4558320E+00)
number of electron 325.9999874 magnetization
augmentation part 12.1963722 magnetization
Broyden mixing:
rms(total) = 0.42642E+01 rms(broyden)= 0.42609E+01
rms(prec ) = 0.44484E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38363.48190453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16576466
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01619849
eigenvalues EBANDS = -3112.08039544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.47460543 eV
energy without entropy = -479.45840694 energy(sigma->0) = -479.46920593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3221730E+02 (-0.1431161E+02)
number of electron 325.9999878 magnetization
augmentation part 9.4208004 magnetization
Broyden mixing:
rms(total) = 0.27018E+01 rms(broyden)= 0.26999E+01
rms(prec ) = 0.27619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38767.61513011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36875032
PAW double counting = 19879.88455736 -19210.87786353
entropy T*S EENTRO = 0.00783307
eigenvalues EBANDS = -2695.75810177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.25730497 eV
energy without entropy = -447.26513805 energy(sigma->0) = -447.25991600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1539696E+01 (-0.6961720E+01)
number of electron 325.9999901 magnetization
augmentation part 9.0948562 magnetization
Broyden mixing:
rms(total) = 0.13585E+01 rms(broyden)= 0.13567E+01
rms(prec ) = 0.14256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
1.1954 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38820.03427380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31836049
PAW double counting = 26819.40192173 -26150.38331726
entropy T*S EENTRO = -0.01168627
eigenvalues EBANDS = -2648.82065604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.79700146 eV
energy without entropy = -448.78531519 energy(sigma->0) = -448.79310604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.2397824E+01 (-0.7913574E+00)
number of electron 325.9999882 magnetization
augmentation part 9.0194268 magnetization
Broyden mixing:
rms(total) = 0.96290E+00 rms(broyden)= 0.96055E+00
rms(prec ) = 0.10360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
1.3304 1.2456 0.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38827.97396501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87521996
PAW double counting = 30727.13831117 -30057.71994654
entropy T*S EENTRO = -0.00162350
eigenvalues EBANDS = -2641.44982308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.39917732 eV
energy without entropy = -446.39755382 energy(sigma->0) = -446.39863616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.5016826E+00 (-0.2103691E+01)
number of electron 325.9999900 magnetization
augmentation part 9.4094749 magnetization
Broyden mixing:
rms(total) = 0.54146E+00 rms(broyden)= 0.53756E+00
rms(prec ) = 0.62429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.2296 0.9643 0.9643 0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38844.63404798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.25694162
PAW double counting = 32840.25127530 -32170.65899282
entropy T*S EENTRO = -0.00778002
eigenvalues EBANDS = -2626.84090569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.90085990 eV
energy without entropy = -446.89307988 energy(sigma->0) = -446.89826656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.1022384E+01 (-0.8780100E-01)
number of electron 325.9999888 magnetization
augmentation part 9.2186441 magnetization
Broyden mixing:
rms(total) = 0.21018E+00 rms(broyden)= 0.20774E+00
rms(prec ) = 0.22642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.2967 1.0436 1.0436 0.9037 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38874.63228635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31728015
PAW double counting = 34905.98662525 -34236.65280217
entropy T*S EENTRO = -0.06276513
eigenvalues EBANDS = -2598.56717751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87847607 eV
energy without entropy = -445.81571094 energy(sigma->0) = -445.85755436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3054805E-01 (-0.8521053E-01)
number of electron 325.9999896 magnetization
augmentation part 9.2522363 magnetization
Broyden mixing:
rms(total) = 0.18342E+00 rms(broyden)= 0.18236E+00
rms(prec ) = 0.21545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.2493 1.5142 0.9386 0.9386 0.5506 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38878.38499661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76673181
PAW double counting = 34994.26018025 -34324.89054529
entropy T*S EENTRO = -0.06287557
eigenvalues EBANDS = -2595.33016839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90902412 eV
energy without entropy = -445.84614855 energy(sigma->0) = -445.88806559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2026698E-01 (-0.8197918E-01)
number of electron 325.9999887 magnetization
augmentation part 9.1246833 magnetization
Broyden mixing:
rms(total) = 0.28938E+00 rms(broyden)= 0.28770E+00
rms(prec ) = 0.32647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
2.2899 2.2899 0.9221 0.9221 0.9361 0.5136 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38876.81600937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84651182
PAW double counting = 34894.05724953 -34224.62711069
entropy T*S EENTRO = -0.04938179
eigenvalues EBANDS = -2597.07320028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92929110 eV
energy without entropy = -445.87990931 energy(sigma->0) = -445.91283050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.8239781E-01 (-0.1940343E+00)
number of electron 325.9999900 magnetization
augmentation part 9.3326039 magnetization
Broyden mixing:
rms(total) = 0.42456E+00 rms(broyden)= 0.42198E+00
rms(prec ) = 0.48889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.3514 2.3514 0.9126 0.9126 0.8424 0.6932 0.4257 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38875.77877561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66555483
PAW double counting = 34617.75964344 -33948.20648102
entropy T*S EENTRO = -0.00198714
eigenvalues EBANDS = -2598.18229311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01168891 eV
energy without entropy = -446.00970177 energy(sigma->0) = -446.01102653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1301055E+00 (-0.2061164E-01)
number of electron 325.9999894 magnetization
augmentation part 9.2485244 magnetization
Broyden mixing:
rms(total) = 0.12088E+00 rms(broyden)= 0.11993E+00
rms(prec ) = 0.14004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.4726 2.4726 1.0122 0.9697 0.9697 0.6243 0.6243 0.4413 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38875.08885538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76527038
PAW double counting = 34619.03256532 -33949.49177124
entropy T*S EENTRO = -0.06818380
eigenvalues EBANDS = -2598.76325841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88158344 eV
energy without entropy = -445.81339964 energy(sigma->0) = -445.85885551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2122477E-02 (-0.8466015E-02)
number of electron 325.9999891 magnetization
augmentation part 9.2064057 magnetization
Broyden mixing:
rms(total) = 0.50783E-01 rms(broyden)= 0.48446E-01
rms(prec ) = 0.55428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.5840 2.5840 1.1169 0.9204 0.9204 0.7109 0.7109 0.5163 0.4746 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38874.87278353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79906866
PAW double counting = 34601.07751482 -33931.52756636
entropy T*S EENTRO = -0.07603231
eigenvalues EBANDS = -2599.01655689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88370592 eV
energy without entropy = -445.80767361 energy(sigma->0) = -445.85836182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3690665E-02 (-0.5945639E-03)
number of electron 325.9999891 magnetization
augmentation part 9.2129382 magnetization
Broyden mixing:
rms(total) = 0.21943E-01 rms(broyden)= 0.21920E-01
rms(prec ) = 0.25586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
2.6792 2.3490 1.4331 0.9841 0.9841 0.8926 0.6507 0.6507 0.5676 0.4387
0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38874.67652881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81654468
PAW double counting = 34560.90560048 -33891.34252013
entropy T*S EENTRO = -0.07625697
eigenvalues EBANDS = -2599.24688552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88739658 eV
energy without entropy = -445.81113962 energy(sigma->0) = -445.86197759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2109826E-02 (-0.1476232E-03)
number of electron 325.9999891 magnetization
augmentation part 9.2059747 magnetization
Broyden mixing:
rms(total) = 0.41257E-01 rms(broyden)= 0.41208E-01
rms(prec ) = 0.47642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.7981 2.1770 2.1770 0.9800 0.9800 0.7465 0.7465 0.8301 0.5855 0.5855
0.4623 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38874.77495087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85326670
PAW double counting = 34561.18188575 -33891.62128737
entropy T*S EENTRO = -0.07572741
eigenvalues EBANDS = -2599.18534289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88950641 eV
energy without entropy = -445.81377900 energy(sigma->0) = -445.86426394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1814818E-02 (-0.3255559E-03)
number of electron 325.9999892 magnetization
augmentation part 9.2203441 magnetization
Broyden mixing:
rms(total) = 0.18628E-01 rms(broyden)= 0.18168E-01
rms(prec ) = 0.21996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
3.0381 2.4036 2.0470 1.1519 0.9061 0.9061 0.7809 0.7809 0.8502 0.5929
0.5929 0.4578 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38874.84223831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86853376
PAW double counting = 34551.83643201 -33882.27821842
entropy T*S EENTRO = -0.07701026
eigenvalues EBANDS = -2599.13146969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89132123 eV
energy without entropy = -445.81431097 energy(sigma->0) = -445.86565114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1950496E-02 (-0.6598516E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2196945 magnetization
Broyden mixing:
rms(total) = 0.11803E-01 rms(broyden)= 0.11801E-01
rms(prec ) = 0.14238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
3.1138 2.4547 2.4547 1.0381 1.0381 1.0441 1.0441 0.7530 0.7530 0.7034
0.7034 0.5652 0.4601 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38874.37963327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85806638
PAW double counting = 34530.89433171 -33861.33290440
entropy T*S EENTRO = -0.07718441
eigenvalues EBANDS = -2599.58859742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89327172 eV
energy without entropy = -445.81608732 energy(sigma->0) = -445.86754359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1905873E-02 (-0.6199813E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2190824 magnetization
Broyden mixing:
rms(total) = 0.50015E-02 rms(broyden)= 0.49707E-02
rms(prec ) = 0.61978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
3.9874 2.4202 1.9600 1.9600 1.0735 1.0735 0.9628 0.9628 0.7580 0.7580
0.6819 0.6819 0.5784 0.4591 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38874.09695893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85616574
PAW double counting = 34534.74597179 -33865.18723383
entropy T*S EENTRO = -0.07686524
eigenvalues EBANDS = -2599.86890681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89517760 eV
energy without entropy = -445.81831236 energy(sigma->0) = -445.86955585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1610749E-02 (-0.3211001E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2152030 magnetization
Broyden mixing:
rms(total) = 0.10129E-01 rms(broyden)= 0.10052E-01
rms(prec ) = 0.11621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
4.0712 2.9264 2.3577 2.0203 1.0322 1.0322 1.0508 1.0508 0.7595 0.7595
0.8661 0.7104 0.7104 0.5682 0.4596 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.83756188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85618518
PAW double counting = 34533.27964526 -33863.71872370
entropy T*S EENTRO = -0.07657133
eigenvalues EBANDS = -2600.13241156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89678835 eV
energy without entropy = -445.82021701 energy(sigma->0) = -445.87126457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7144531E-03 (-0.1813263E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2175141 magnetization
Broyden mixing:
rms(total) = 0.14876E-02 rms(broyden)= 0.13728E-02
rms(prec ) = 0.16903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
5.2539 2.9712 2.2766 2.2766 1.1051 1.1051 0.9839 0.9839 0.7730 0.7730
0.9049 0.9049 0.3148 0.4596 0.6778 0.6778 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.80739786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85685742
PAW double counting = 34544.88138335 -33875.32178063
entropy T*S EENTRO = -0.07663091
eigenvalues EBANDS = -2600.16258385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89750280 eV
energy without entropy = -445.82087189 energy(sigma->0) = -445.87195916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3459813E-03 (-0.7204014E-05)
number of electron 325.9999892 magnetization
augmentation part 9.2181522 magnetization
Broyden mixing:
rms(total) = 0.32574E-02 rms(broyden)= 0.32430E-02
rms(prec ) = 0.36995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
5.9704 3.1384 2.3782 1.9134 1.1114 1.1114 1.0941 1.0941 1.0657 1.0657
0.7624 0.7624 0.3148 0.7495 0.7495 0.4595 0.7064 0.5703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.73929097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85614679
PAW double counting = 34544.68225137 -33875.12203030
entropy T*S EENTRO = -0.07672899
eigenvalues EBANDS = -2600.23084637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89784878 eV
energy without entropy = -445.82111979 energy(sigma->0) = -445.87227245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1705958E-03 (-0.2473035E-05)
number of electron 325.9999892 magnetization
augmentation part 9.2182756 magnetization
Broyden mixing:
rms(total) = 0.44321E-02 rms(broyden)= 0.44291E-02
rms(prec ) = 0.50766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
6.2243 3.0362 2.3373 1.9123 1.3809 1.3809 1.1019 1.1019 0.9383 0.9383
0.7666 0.7666 0.3148 0.8432 0.8432 0.4596 0.6869 0.6869 0.5684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.73855287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85689671
PAW double counting = 34545.49211626 -33875.93304468
entropy T*S EENTRO = -0.07685586
eigenvalues EBANDS = -2600.23122862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89801938 eV
energy without entropy = -445.82116352 energy(sigma->0) = -445.87240076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5645076E-04 (-0.2675095E-05)
number of electron 325.9999892 magnetization
augmentation part 9.2168874 magnetization
Broyden mixing:
rms(total) = 0.10212E-02 rms(broyden)= 0.95080E-03
rms(prec ) = 0.11297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
6.9161 3.1630 2.2897 2.2897 1.6561 1.1595 1.1595 1.1370 1.1370 1.0431
1.0431 0.7622 0.7622 0.3148 0.8400 0.8400 0.4596 0.6923 0.6923 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.70005217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85620556
PAW double counting = 34544.44425541 -33874.88481600
entropy T*S EENTRO = -0.07681209
eigenvalues EBANDS = -2600.26950622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89807583 eV
energy without entropy = -445.82126373 energy(sigma->0) = -445.87247180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.8259223E-04 (-0.1095260E-05)
number of electron 325.9999892 magnetization
augmentation part 9.2172184 magnetization
Broyden mixing:
rms(total) = 0.30582E-03 rms(broyden)= 0.30529E-03
rms(prec ) = 0.34921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
7.2900 3.2212 2.6383 2.1400 2.1400 1.2202 1.2202 1.1897 1.1897 1.0207
1.0207 0.3148 0.7634 0.7634 0.4596 0.8542 0.8542 0.5673 0.6902 0.6902
0.7519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.67346047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85486242
PAW double counting = 34544.10124909 -33874.54114131
entropy T*S EENTRO = -0.07677642
eigenvalues EBANDS = -2600.29554141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89815842 eV
energy without entropy = -445.82138200 energy(sigma->0) = -445.87256628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4135469E-04 (-0.4837281E-06)
number of electron 325.9999892 magnetization
augmentation part 9.2173876 magnetization
Broyden mixing:
rms(total) = 0.36619E-03 rms(broyden)= 0.36531E-03
rms(prec ) = 0.41341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
7.4202 3.3252 2.6521 2.3564 1.9604 1.1596 1.1596 1.1926 1.1926 1.0328
1.0328 0.3148 0.7625 0.7625 0.9101 0.9101 0.4596 0.8031 0.8031 0.5675
0.6885 0.6885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.67220697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85552106
PAW double counting = 34544.06343606 -33874.50320641
entropy T*S EENTRO = -0.07676281
eigenvalues EBANDS = -2600.29763039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89819977 eV
energy without entropy = -445.82143697 energy(sigma->0) = -445.87261217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1090606E-04 (-0.8974744E-07)
number of electron 325.9999892 magnetization
augmentation part 9.2172980 magnetization
Broyden mixing:
rms(total) = 0.17661E-03 rms(broyden)= 0.17629E-03
rms(prec ) = 0.20013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
7.5260 3.4121 2.7895 2.2631 1.8891 1.3695 1.3695 1.2933 1.2933 1.0176
1.0176 1.1227 1.1227 0.3148 0.7631 0.7631 0.4596 0.8671 0.8671 0.5674
0.6908 0.6908 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.67368598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85585569
PAW double counting = 34544.17019269 -33874.61019546
entropy T*S EENTRO = -0.07677009
eigenvalues EBANDS = -2600.29625722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89821068 eV
energy without entropy = -445.82144059 energy(sigma->0) = -445.87262065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1630666E-04 (-0.2289940E-06)
number of electron 325.9999892 magnetization
augmentation part 9.2171559 magnetization
Broyden mixing:
rms(total) = 0.27452E-03 rms(broyden)= 0.27366E-03
rms(prec ) = 0.30476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
7.6741 3.4305 3.0690 2.4310 1.2242 1.2242 1.5631 1.1869 1.1869 1.2595
1.2595 1.0025 1.0025 0.3148 0.7633 0.7633 1.0088 0.9384 0.8345 0.8345
0.4596 0.6903 0.6903 0.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.67170014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85622189
PAW double counting = 34544.22268023 -33874.66299554
entropy T*S EENTRO = -0.07677640
eigenvalues EBANDS = -2600.29830672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89822699 eV
energy without entropy = -445.82145059 energy(sigma->0) = -445.87263485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5998751E-05 (-0.6376281E-07)
number of electron 325.9999892 magnetization
augmentation part 9.2171559 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.85077548
-Hartree energ DENC = -38873.66410659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85588499
PAW double counting = 34543.92343343 -33874.36355736
entropy T*S EENTRO = -0.07677819
eigenvalues EBANDS = -2600.30575895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89823299 eV
energy without entropy = -445.82145479 energy(sigma->0) = -445.87264025
--------------------------------------------------------------------------------------------------------
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 -89.9250 2 -89.9282 3 -89.9206 4 -89.9139 5 -90.0427
6 -90.0492 7 -89.8002 8 -90.2727 9 -89.7920 10 -90.2651
11 -89.9139 12 -89.8945 13 -89.9324 14 -89.9256 15 -90.0162
16 -90.2255 17 -90.2068 18 -89.9059 19 -90.2558 20 -89.9657
21 -90.2710 22 -89.9264 23 -89.9297 24 -89.9259 25 -89.8983
26 -89.9784 27 -90.1432 28 -89.8041 29 -90.2721 30 -89.8249
31 -90.2694 32 -89.8919 33 -89.9441 34 -89.9068 35 -89.9761
36 -90.2081 37 -90.3285 38 -89.9050 39 -90.2570 40 -89.9697
41 -90.2683 42 -90.1127 43 -76.0972 44 -76.8434 45 -77.0393
46 -77.0425 47 -76.8027 48 -76.2285 49 -77.0450 50 -77.0495
51 -76.3519 52 -76.8300 53 -77.0365 54 -77.0436 55 -76.8291
56 -76.6208 57 -77.0453 58 -77.0389 59 -40.0306 60 -40.3528
61 -40.3803 62 -39.9060 63 -39.5256 64 -40.3767 65 -40.3519
66 -39.9214 67 -39.9834 68 -40.3606 69 -40.3777 70 -39.8972
71 -40.3793 72 -40.3466 73 -37.0839 74 -68.0459 75 -80.3143
76 -79.6013 77 -80.2832 78 -79.8113 79 -77.6571 80 -79.2058
E-fermi : -0.9584 XC(G=0): -5.5298 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7243 2.00000
2 -24.2252 2.00000
3 -24.1645 2.00000
4 -23.4964 2.00000
5 -22.9142 2.00000
6 -21.7812 2.00000
7 -21.7382 2.00000
8 -21.7381 2.00000
9 -21.6668 2.00000
10 -21.2528 2.00000
11 -21.2516 2.00000
12 -21.2498 2.00000
13 -21.2438 2.00000
14 -21.0837 2.00000
15 -21.0358 2.00000
16 -20.8140 2.00000
17 -20.7535 2.00000
18 -20.6526 2.00000
19 -20.5854 2.00000
20 -20.4808 2.00000
21 -20.3353 2.00000
22 -20.0423 2.00000
23 -14.9804 2.00000
24 -12.4337 2.00000
25 -11.7414 2.00000
26 -11.4306 2.00000
27 -11.3621 2.00000
28 -11.0091 2.00000
29 -10.9401 2.00000
30 -10.8081 2.00000
31 -10.6321 2.00000
32 -10.4817 2.00000
33 -10.4734 2.00000
34 -10.3661 2.00000
35 -10.3485 2.00000
36 -10.2531 2.00000
37 -10.1711 2.00000
38 -10.1257 2.00000
39 -10.1155 2.00000
40 -10.0485 2.00000
41 -9.7428 2.00000
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44 -9.6210 2.00000
45 -9.5478 2.00000
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48 -9.2305 2.00000
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50 -8.8991 2.00000
51 -8.8859 2.00000
52 -8.7430 2.00000
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55 -8.3571 2.00000
56 -8.1519 2.00000
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62 -7.6430 2.00000
63 -7.5283 2.00000
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66 -7.0784 2.00000
67 -7.0304 2.00000
68 -6.9777 2.00000
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70 -6.9155 2.00000
71 -6.8281 2.00000
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75 -6.3976 2.00000
76 -6.3306 2.00000
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78 -6.2746 2.00000
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80 -5.9071 2.00000
81 -5.8822 2.00000
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84 -5.7658 2.00000
85 -5.6454 2.00000
86 -5.5891 2.00000
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92 -5.1091 2.00000
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95 -5.0628 2.00000
96 -5.0214 2.00000
97 -4.9516 2.00000
98 -4.8540 2.00000
99 -4.8168 2.00000
100 -4.7990 2.00000
101 -4.7748 2.00000
102 -4.7442 2.00000
103 -4.7226 2.00000
104 -4.6920 2.00000
105 -4.6660 2.00000
106 -4.6158 2.00000
107 -4.6044 2.00000
108 -4.5302 2.00000
109 -4.4988 2.00000
110 -4.4941 2.00000
111 -4.4357 2.00000
112 -4.3177 2.00000
113 -4.2975 2.00000
114 -4.2325 2.00000
115 -4.2046 2.00000
116 -4.1889 2.00000
117 -4.1595 2.00000
118 -4.1455 2.00000
119 -4.0838 2.00000
120 -4.0186 2.00000
121 -3.9735 2.00000
122 -3.8823 2.00000
123 -3.8341 2.00000
124 -3.7994 2.00000
125 -3.7265 2.00000
126 -3.7123 2.00000
127 -3.6289 2.00000
128 -3.6132 2.00000
129 -3.5627 2.00000
130 -3.5390 2.00000
131 -3.5249 2.00000
132 -3.4669 2.00000
133 -3.4603 2.00000
134 -3.3459 2.00000
135 -3.2499 2.00000
136 -3.2184 2.00000
137 -3.0174 2.00000
138 -2.6872 2.00000
139 -2.6722 2.00000
140 -2.6097 2.00000
141 -2.4986 2.00000
142 -2.4244 2.00000
143 -2.4051 2.00000
144 -2.3684 2.00000
145 -2.3626 2.00000
146 -2.3157 2.00000
147 -2.2936 2.00000
148 -2.2836 2.00000
149 -2.2499 2.00000
150 -2.1565 2.00000
151 -2.0913 2.00000
152 -2.0363 2.00000
153 -2.0228 2.00000
154 -1.9240 2.00000
155 -1.8985 2.00000
156 -1.8737 2.00000
157 -1.8335 2.00000
158 -1.7695 2.00000
159 -1.6582 2.00001
160 -1.5159 2.00058
161 -1.1091 1.95417
162 -0.9963 1.31398
163 -0.9755 1.14345
164 -0.6632 -0.05742
165 0.2352 -0.00000
166 0.5599 -0.00000
167 0.5677 -0.00000
168 0.6283 -0.00000
169 0.6319 -0.00000
170 0.6402 -0.00000
171 0.8105 -0.00000
172 0.8487 -0.00000
173 0.8962 -0.00000
174 0.9112 -0.00000
175 1.0208 -0.00000
176 1.1071 -0.00000
177 1.1642 -0.00000
178 1.2929 -0.00000
179 1.5302 -0.00000
180 1.5455 -0.00000
181 1.6402 -0.00000
182 1.6573 -0.00000
183 1.9870 -0.00000
184 2.0035 -0.00000
185 2.0629 -0.00000
186 2.1432 -0.00000
187 2.1851 -0.00000
188 2.2354 -0.00000
189 2.3220 -0.00000
190 2.3587 -0.00000
191 2.3962 -0.00000
192 2.4109 -0.00000
193 2.4572 -0.00000
194 2.4898 -0.00000
195 2.5478 -0.00000
196 2.7127 -0.00000
197 2.7323 -0.00000
198 2.7897 -0.00000
199 2.9270 -0.00000
200 3.0025 -0.00000
201 3.0973 -0.00000
202 3.1050 -0.00000
203 3.1241 -0.00000
204 3.1568 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7231 2.00000
2 -24.2246 2.00000
3 -24.1644 2.00000
4 -23.4967 2.00000
5 -22.9130 2.00000
6 -21.7373 2.00000
7 -21.6251 2.00000
8 -21.6224 2.00000
9 -21.5919 2.00000
10 -21.5894 2.00000
11 -21.4969 2.00000
12 -21.4799 2.00000
13 -20.9342 2.00000
14 -20.9319 2.00000
15 -20.8946 2.00000
16 -20.8920 2.00000
17 -20.6597 2.00000
18 -20.6535 2.00000
19 -20.6302 2.00000
20 -20.5779 2.00000
21 -20.3391 2.00000
22 -20.0422 2.00000
23 -14.9793 2.00000
24 -11.9021 2.00000
25 -11.9016 2.00000
26 -11.2647 2.00000
27 -11.2498 2.00000
28 -11.0201 2.00000
29 -11.0132 2.00000
30 -10.8973 2.00000
31 -10.8941 2.00000
32 -10.7253 2.00000
33 -10.7039 2.00000
34 -10.5874 2.00000
35 -10.5493 2.00000
36 -10.3715 2.00000
37 -10.3661 2.00000
38 -10.3318 2.00000
39 -10.3222 2.00000
40 -9.7789 2.00000
41 -9.7558 2.00000
42 -9.6561 2.00000
43 -9.6325 2.00000
44 -9.5895 2.00000
45 -9.4681 2.00000
46 -9.4621 2.00000
47 -9.4429 2.00000
48 -9.3493 2.00000
49 -9.2394 2.00000
50 -8.7428 2.00000
51 -8.6993 2.00000
52 -8.5978 2.00000
53 -8.5373 2.00000
54 -8.5187 2.00000
55 -8.4325 2.00000
56 -8.2799 2.00000
57 -8.0979 2.00000
58 -7.7314 2.00000
59 -7.6684 2.00000
60 -7.6122 2.00000
61 -7.6007 2.00000
62 -7.5095 2.00000
63 -7.4249 2.00000
64 -7.2942 2.00000
65 -7.0458 2.00000
66 -6.9370 2.00000
67 -6.8470 2.00000
68 -6.7599 2.00000
69 -6.7270 2.00000
70 -6.6446 2.00000
71 -6.5035 2.00000
72 -6.4357 2.00000
73 -6.3404 2.00000
74 -6.2332 2.00000
75 -6.1085 2.00000
76 -6.0569 2.00000
77 -6.0149 2.00000
78 -5.9907 2.00000
79 -5.8569 2.00000
80 -5.8454 2.00000
81 -5.8185 2.00000
82 -5.7028 2.00000
83 -5.6304 2.00000
84 -5.5327 2.00000
85 -5.5291 2.00000
86 -5.4486 2.00000
87 -5.4427 2.00000
88 -5.4172 2.00000
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90 -5.3287 2.00000
91 -5.2949 2.00000
92 -5.2563 2.00000
93 -5.2206 2.00000
94 -5.1722 2.00000
95 -5.1027 2.00000
96 -5.0567 2.00000
97 -5.0320 2.00000
98 -5.0152 2.00000
99 -4.9748 2.00000
100 -4.9524 2.00000
101 -4.8986 2.00000
102 -4.8359 2.00000
103 -4.7700 2.00000
104 -4.7390 2.00000
105 -4.6504 2.00000
106 -4.6356 2.00000
107 -4.5923 2.00000
108 -4.5645 2.00000
109 -4.5377 2.00000
110 -4.4896 2.00000
111 -4.4637 2.00000
112 -4.3925 2.00000
113 -4.3674 2.00000
114 -4.3396 2.00000
115 -4.2786 2.00000
116 -4.2339 2.00000
117 -4.2207 2.00000
118 -4.1516 2.00000
119 -4.1359 2.00000
120 -4.0717 2.00000
121 -4.0215 2.00000
122 -3.9910 2.00000
123 -3.9614 2.00000
124 -3.9246 2.00000
125 -3.8807 2.00000
126 -3.8425 2.00000
127 -3.8117 2.00000
128 -3.7602 2.00000
129 -3.6826 2.00000
130 -3.6430 2.00000
131 -3.4962 2.00000
132 -3.4082 2.00000
133 -3.3900 2.00000
134 -3.3703 2.00000
135 -3.3204 2.00000
136 -3.2952 2.00000
137 -3.2701 2.00000
138 -3.1699 2.00000
139 -3.1402 2.00000
140 -3.0926 2.00000
141 -3.0520 2.00000
142 -3.0025 2.00000
143 -2.9625 2.00000
144 -2.9333 2.00000
145 -2.6499 2.00000
146 -2.5681 2.00000
147 -2.4083 2.00000
148 -2.4020 2.00000
149 -2.2938 2.00000
150 -2.2729 2.00000
151 -2.2181 2.00000
152 -2.2026 2.00000
153 -2.1176 2.00000
154 -2.1051 2.00000
155 -1.9992 2.00000
156 -1.9390 2.00000
157 -1.9149 2.00000
158 -1.8947 2.00000
159 -1.8653 2.00000
160 -1.8418 2.00000
161 -1.8194 2.00000
162 -1.7328 2.00000
163 -1.6774 2.00000
164 -0.9794 1.17632
165 0.3162 -0.00000
166 0.3337 -0.00000
167 0.7701 -0.00000
168 0.7818 -0.00000
169 1.4536 -0.00000
170 1.5017 -0.00000
171 1.5490 -0.00000
172 1.5602 -0.00000
173 1.5792 -0.00000
174 1.5954 -0.00000
175 1.7066 -0.00000
176 1.7226 -0.00000
177 1.8851 -0.00000
178 1.9165 -0.00000
179 2.1314 -0.00000
180 2.1525 -0.00000
181 2.1645 -0.00000
182 2.1968 -0.00000
183 2.2862 -0.00000
184 2.2952 -0.00000
185 2.3039 -0.00000
186 2.3341 -0.00000
187 2.3442 -0.00000
188 2.3883 -0.00000
189 2.5094 -0.00000
190 2.5425 -0.00000
191 2.5681 -0.00000
192 2.6063 -0.00000
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194 2.7806 -0.00000
195 3.2329 -0.00000
196 3.2478 -0.00000
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198 3.3744 -0.00000
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200 3.4237 -0.00000
201 3.4625 -0.00000
202 3.4793 -0.00000
203 3.5507 -0.00000
204 3.5999 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7238 2.00000
2 -24.2248 2.00000
3 -24.1641 2.00000
4 -23.4960 2.00000
5 -22.9136 2.00000
6 -21.7640 2.00000
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128 -3.5059 2.00000
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130 -3.4852 2.00000
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138 -3.0109 2.00000
139 -2.8948 2.00000
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145 -2.3303 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30418.93598-36165.44881 29932.29787 32.70654 94.05487 -16.44830
Hartree 34809.86842-29772.44327 33836.15751 -3.37651 88.74947 4.13521
E(xc) -1327.93342 -1329.49089 -1327.29049 0.24982 -0.09989 -0.28872
Local -69486.43497 61668.42626-67988.53227 -28.43365 -186.81547 3.59610
n-local 889.51043 907.54746 908.66425 -1.12445 0.70694 4.16006
augment -22.47756 -20.64768 -24.33433 -0.13686 -0.07222 1.00607
Kinetic 4565.86041 4545.95972 4501.20821 -1.31048 3.63573 3.84146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1140592 -21.5405343 -17.2725883 -1.4255880 0.1594352 0.0018885
in kB -6.1809430 -16.4086570 -13.1575184 -1.0859519 0.1214509 0.0014386
external PRESSURE = -11.9157061 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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-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.812E+00 -.468E+01 0.141E-04 0.239E-03 -.118E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 0.216E-04 0.106E-03 -.196E-04
0.394E+02 -.857E+02 -.279E+02 -.442E+02 0.867E+02 0.322E+02 0.491E+01 -.103E+01 -.430E+01 -.270E-03 -.469E-03 0.239E-03
0.959E+01 -.104E+03 0.161E+02 -.959E+01 0.109E+03 -.223E+02 0.111E+00 -.453E+01 0.592E+01 -.261E-03 -.674E-03 0.160E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.886E+00 -.470E+01 -.263E-04 0.113E-03 0.190E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.346E+02 -.528E+01 0.919E+00 0.463E+01 -.205E-04 0.240E-03 0.223E-04
-.247E+02 -.123E+03 0.234E+02 0.295E+02 0.129E+03 -.236E+02 -.474E+01 -.626E+01 0.200E+00 -.136E-03 -.781E-03 -.573E-04
0.379E+02 -.852E+02 0.303E+02 -.431E+02 0.862E+02 -.346E+02 0.519E+01 -.101E+01 0.431E+01 0.225E-03 -.513E-03 0.191E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.827E+00 -.470E+01 0.501E-05 0.233E-03 -.194E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 -.710E-05 0.107E-03 -.135E-05
0.320E+02 -.849E+02 -.315E+02 -.368E+02 0.858E+02 0.359E+02 0.476E+01 -.929E+00 -.435E+01 -.216E-03 -.477E-03 0.236E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.860E+00 -.470E+01 -.138E-04 0.108E-03 0.129E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.465E+01 -.191E-04 0.239E-03 0.169E-04
-.529E+00 -.624E+02 0.118E+02 0.701E+00 0.577E+02 -.125E+02 -.237E+00 0.566E+01 0.104E+01 -.526E-04 0.108E-02 0.189E-04
0.190E+02 -.596E+03 -.486E+02 -.230E+02 0.609E+03 0.479E+02 0.390E+01 -.134E+02 0.764E+00 -.406E-03 -.628E-03 -.292E-03
-.202E+03 -.825E+03 -.603E+02 0.247E+03 0.840E+03 0.533E+02 -.448E+02 -.154E+02 0.700E+01 0.345E-02 -.196E-02 0.140E-02
0.120E+03 -.865E+03 0.337E+03 -.136E+03 0.883E+03 -.375E+03 0.163E+02 -.189E+02 0.381E+02 -.196E-02 -.208E-02 -.237E-02
0.496E+02 -.806E+03 -.325E+03 -.624E+02 0.821E+03 0.368E+03 0.129E+02 -.152E+02 -.431E+02 0.104E-02 -.225E-02 0.373E-02
0.182E+03 -.769E+03 -.317E+02 -.206E+03 0.781E+03 0.399E+02 0.235E+02 -.112E+02 -.821E+01 -.364E-02 -.350E-02 -.116E-02
0.147E+02 -.816E+03 -.300E+02 -.167E+02 0.858E+03 0.374E+02 0.204E+01 -.430E+02 -.760E+01 -.235E-03 0.394E-02 0.374E-03
-.230E+03 -.688E+03 0.233E+03 0.260E+03 0.691E+03 -.247E+03 -.304E+02 -.402E+01 0.134E+02 0.116E-02 -.470E-02 -.492E-02
-----------------------------------------------------------------------------------------------
-.871E+02 0.688E+02 0.429E+02 0.000E+00 0.216E-11 -.398E-12 0.872E+02 -.688E+02 -.428E+02 -.183E-02 -.487E-01 -.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51037 7.80244 0.67564 0.000149 -0.000060 -0.001001
6.51566 9.76040 4.81456 0.001720 -0.003021 0.003488
0.76263 7.79365 2.08432 0.000082 0.000682 0.010035
0.76431 9.71704 3.44169 -0.002704 -0.001833 -0.000225
6.59606 13.75781 4.76408 -0.020049 -0.008643 0.058975
0.78858 13.61895 3.30110 0.000952 -0.003721 -0.033627
6.48924 11.63184 0.72349 0.002570 -0.014475 -0.002791
6.48275 5.82826 4.79272 0.001656 -0.004911 0.006326
0.76091 11.61735 2.08004 -0.002532 0.004662 0.017157
0.73317 5.80793 3.39856 0.002416 -0.005082 -0.006208
2.65761 16.66092 5.62052 0.337347 -0.208773 -0.034638
6.51593 7.80975 6.12441 0.000865 -0.002497 -0.004863
6.50851 9.74686 10.17592 0.003858 0.000677 0.002061
0.76530 7.84526 7.53000 0.001527 -0.001028 0.006693
0.77232 9.83779 8.81305 -0.007777 -0.007274 -0.000899
6.53343 13.61752 10.30457 -0.002059 -0.011267 -0.001072
0.79923 13.74189 8.89764 0.009454 0.559495 -0.178652
6.52461 11.76433 6.06880 -0.006030 0.008929 -0.017916
6.48279 5.80919 10.21401 0.001833 -0.000602 0.008229
0.77717 11.81644 7.47841 0.001656 -0.010337 -0.008837
0.73674 5.84056 8.83163 0.003855 -0.001588 -0.009134
2.67961 7.80326 0.67738 0.001251 -0.003069 -0.004218
2.68479 9.74206 4.80436 -0.003061 0.009703 0.003614
4.59560 7.80930 2.08441 0.001347 0.000976 0.010633
4.60409 9.73487 3.44500 0.000520 -0.018167 0.008221
2.67514 13.68012 4.71960 0.077158 0.181713 0.093741
4.64985 13.75202 3.39938 -0.002279 -0.050068 -0.062211
2.71709 11.62539 0.75036 -0.002004 -0.001669 -0.002634
2.64751 5.81807 4.79156 0.001754 -0.003680 0.007251
4.61543 11.69837 2.17589 0.014633 -0.037998 -0.030830
4.56572 5.82232 3.40175 -0.000171 -0.001160 -0.008047
2.67495 7.79741 6.12173 0.002895 0.003041 -0.009836
2.69456 9.75064 10.18310 -0.006332 0.002036 0.009531
4.59437 7.82120 7.51557 0.000355 0.003110 0.007502
4.60090 9.80143 8.79882 -0.001564 -0.002595 0.002123
2.71670 13.60552 10.33513 0.009198 -0.003198 -0.004674
4.60728 13.71868 8.87169 -0.003207 -0.080357 0.032425
2.69523 11.72916 6.07415 -0.001280 0.062381 -0.019778
2.65307 5.80972 10.21586 0.001002 -0.002511 0.007410
4.61025 11.77937 7.48292 0.004954 0.004273 0.013277
4.56714 5.82784 8.82818 0.002844 -0.004606 -0.008637
4.54854 16.77793 8.04700 -0.102638 0.163664 0.008385
2.49081 14.95147 5.72295 0.224805 0.402206 -0.225498
0.86791 14.93148 2.25838 -0.015808 -0.000791 -0.022333
2.56590 4.51039 5.85457 0.002498 0.004381 -0.003544
0.64799 4.49689 2.34007 0.001826 0.002966 0.001443
2.78638 14.93291 0.50565 -0.006026 0.003511 0.024869
0.83805 15.30406 8.45958 -0.024061 -0.609584 0.538120
2.56626 4.50556 0.44490 0.002215 0.003281 -0.002489
0.65183 4.56129 7.73570 0.000675 0.004810 0.000077
6.69829 14.96862 5.86006 0.044420 -0.034413 0.000902
4.73249 14.97766 2.26139 -0.029273 0.021846 0.016362
6.39544 4.52442 5.85985 0.002705 0.002042 -0.004248
4.48328 4.51389 2.33976 0.002074 0.004020 0.002511
6.60541 14.94928 0.47092 -0.044892 0.009538 0.051064
4.56422 15.11864 8.05019 0.037462 0.074735 -0.007763
6.39779 4.50502 0.44299 0.001962 0.004913 -0.002346
4.48099 4.54167 7.74056 0.002702 0.002466 0.001058
0.10100 15.05493 1.61184 0.014333 -0.001317 0.016243
7.15524 4.44187 6.51238 0.001690 -0.000708 -0.000327
1.40660 4.40729 1.68856 0.001987 -0.003132 -0.000398
2.01857 15.04937 1.16083 0.018454 -0.003221 -0.017667
0.82598 15.87805 7.65215 0.117234 0.079306 -0.348477
7.15634 4.41256 1.09449 0.002009 -0.003726 -0.001086
1.41457 4.46295 7.08822 0.000644 -0.002197 0.001413
7.30875 15.74263 5.80776 -0.025521 0.029361 -0.046824
3.94972 15.08949 1.63046 0.015436 -0.008373 0.042275
3.32431 4.42614 6.50801 0.002310 -0.001837 -0.001717
5.24182 4.42165 1.68840 0.001782 -0.002134 -0.001282
5.84929 15.05317 1.14551 0.025919 0.011974 -0.026161
3.32508 4.41678 1.09645 0.000624 -0.002244 0.000927
5.24223 4.45216 7.09014 0.001290 -0.005010 0.000052
3.38668 19.03524 7.00509 -0.064996 1.037339 0.300469
3.45031 17.42850 6.94575 -0.163282 0.165474 0.056071
6.05898 17.24315 7.81865 -0.152422 -0.037908 -0.008978
2.04696 17.28424 4.26230 -0.145741 -0.011617 0.039055
4.13752 17.22879 9.52386 0.083651 -0.066702 0.095379
1.06410 16.79076 6.37039 0.096961 -0.001018 -0.056271
3.34357 20.03439 7.17897 0.045298 -1.052648 -0.239524
4.24431 16.66829 4.91803 -0.405104 -0.526742 -0.037708
-----------------------------------------------------------------------------------
total drift: 0.030609 0.014630 0.080265
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8982329852 eV
energy without entropy= -445.8214547940 energy(sigma->0) = -445.87264025
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.919 0.172 1.796
6 0.713 0.924 0.153 1.789
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.148 1.770
11 0.596 0.883 0.446 1.924
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.718 0.904 0.154 1.776
17 0.708 0.898 0.179 1.784
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.913 0.054 1.693
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.923 0.178 1.808
27 0.713 0.902 0.152 1.767
28 0.727 0.938 0.059 1.723
29 0.707 0.914 0.148 1.769
30 0.729 0.925 0.057 1.712
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.922 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.952 0.483 2.063
43 1.245 2.940 0.006 4.191
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.193
48 1.238 2.957 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.200
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 2.934 0.009 4.192
56 1.238 2.968 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.134 0.006 0.000 0.141
63 0.136 0.006 0.000 0.143
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.123 0.006 0.000 0.129
74 1.010 2.075 0.006 3.092
75 1.475 3.747 0.006 5.228
76 1.474 3.751 0.005 5.230
77 1.474 3.748 0.006 5.228
78 1.471 3.742 0.003 5.216
79 1.472 3.726 0.006 5.204
80 1.478 3.713 0.004 5.195
--------------------------------------------------
tot 61.80 110.28 5.02 177.09
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 811.561
User time (sec): 809.669
System time (sec): 1.892
Elapsed time (sec): 811.609
Maximum memory used (kb): 1578728.
Average memory used (kb): N/A
Minor page faults: 184405
Major page faults: 0
Voluntary context switches: 8366