iterations/neb0_image06_iter39_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 16:58:53
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 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.857 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.538 0.308- 44 1.69 26 2.34 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.35 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.319 0.656 0.521- 76 1.59 43 1.60 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.850 0.537 0.948- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.101 0.542 0.826- 48 1.70 36 2.34 16 2.34 20 2.40
18 0.851 0.464 0.563- 20 2.36 40 2.37 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.36 38 2.37 15 2.40 17 2.40
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 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.39
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.355 0.539 0.431- 43 1.69 27 2.33 6 2.34 38 2.38
27 0.607 0.539 0.310- 52 1.69 26 2.33 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.35 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.195- 25 2.35 7 2.35 28 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.37 35 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.38
36 0.349 0.537 0.951- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.597 0.539 0.825- 56 1.68 36 2.34 16 2.35 40 2.39
38 0.350 0.464 0.564- 40 2.36 20 2.37 26 2.38 23 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.36 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.59 74 1.82
43 0.358 0.594 0.518- 11 1.60 26 1.69
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.139 0.603 0.770- 63 0.98 17 1.70
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.59 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.056 0.622 0.717- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.943 0.621 0.522- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.434 0.752 0.655- 79 0.96
74 0.473 0.688 0.618- 80 1.42 11 1.77 42 1.82
75 0.797 0.679 0.718- 42 1.59
76 0.312 0.678 0.384- 11 1.59
77 0.544 0.682 0.871- 42 1.59
78 0.127 0.669 0.573- 11 1.61
79 0.432 0.790 0.665- 73 0.96
80 0.586 0.703 0.520- 74 1.42
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)
0.849007890 0.307586490 0.063283120
0.849628140 0.385181410 0.443913030
0.098943010 0.307344960 0.192223440
0.098934960 0.383492890 0.318139770
0.856554020 0.540896760 0.436407270
0.103358550 0.537617010 0.307566840
0.848841720 0.458868660 0.066362790
0.845327580 0.229697570 0.441903300
0.099689150 0.458614020 0.191591570
0.095156450 0.228945070 0.314100530
0.319085980 0.656152380 0.521075930
0.849379500 0.307939440 0.565338670
0.849338430 0.384198070 0.938542730
0.099206360 0.308809280 0.693609030
0.099978250 0.387195350 0.813609940
0.850121260 0.537382170 0.948191260
0.101358930 0.541616890 0.825652260
0.850894840 0.463999680 0.562676850
0.845343650 0.228940460 0.942363210
0.099730280 0.466217850 0.691600010
0.095500780 0.229948330 0.815210520
0.349093130 0.307586950 0.063386130
0.349319360 0.385282390 0.443261140
0.599081760 0.307678980 0.192237120
0.600001650 0.383667510 0.318747830
0.354607940 0.538914410 0.430794410
0.606980890 0.539253010 0.310127440
0.351841570 0.458743020 0.068327050
0.345197880 0.229488300 0.441703590
0.601415930 0.459629590 0.194886320
0.595335750 0.229290400 0.314159700
0.348807170 0.307853120 0.565096320
0.350237240 0.384378820 0.939245770
0.599022860 0.308312900 0.693006180
0.599617890 0.386326000 0.813027200
0.348691460 0.536578880 0.950966500
0.597423840 0.539207940 0.825157960
0.350132790 0.464200440 0.563554010
0.345462270 0.228922250 0.942519310
0.600850680 0.464588200 0.690791940
0.595321310 0.229637820 0.815028970
0.603834830 0.658565710 0.740915290
0.357647000 0.594195180 0.517964830
0.111693110 0.590032550 0.211110050
0.334425410 0.177977260 0.540687750
0.084085500 0.177111570 0.216041650
0.364344280 0.589187030 0.046406810
0.138682650 0.603262340 0.770274700
0.334229970 0.177251360 0.040997000
0.084429930 0.179156550 0.714274050
0.858005520 0.592901250 0.533074380
0.613836380 0.591292690 0.212715140
0.834186680 0.178253590 0.541036360
0.584466480 0.177507740 0.215966790
0.861739170 0.590055620 0.044007800
0.594107630 0.595680010 0.743580180
0.834366150 0.177282500 0.040853410
0.584300440 0.178662800 0.714593600
0.012338740 0.593369300 0.150124480
0.933410410 0.175182450 0.601336980
0.183101140 0.173774860 0.155800710
0.263557280 0.593581140 0.105433710
0.056135980 0.621954820 0.717375990
0.933323190 0.173903280 0.101139240
0.183933740 0.175671430 0.654319330
0.943467990 0.621059180 0.522312610
0.513784520 0.593889430 0.151817470
0.433547040 0.174756810 0.600995380
0.683430430 0.174110610 0.155704730
0.762537490 0.593953230 0.104751960
0.433250820 0.173972870 0.101249040
0.683656410 0.175408270 0.654432640
0.433773380 0.752480460 0.654875910
0.473049270 0.687772810 0.618134410
0.797417960 0.679442870 0.718347990
0.311600950 0.678163400 0.383839320
0.543824550 0.681731050 0.870524200
0.126875780 0.669139940 0.572518420
0.431543980 0.789983010 0.665193270
0.586277350 0.702571690 0.520136820
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)
0.84900789 0.30758649 0.06328312
0.84962814 0.38518141 0.44391303
0.09894301 0.30734496 0.19222344
0.09893496 0.38349289 0.31813977
0.85655402 0.54089676 0.43640727
0.10335855 0.53761701 0.30756684
0.84884172 0.45886866 0.06636279
0.84532758 0.22969757 0.44190330
0.09968915 0.45861402 0.19159157
0.09515645 0.22894507 0.31410053
0.31908598 0.65615238 0.52107593
0.84937950 0.30793944 0.56533867
0.84933843 0.38419807 0.93854273
0.09920636 0.30880928 0.69360903
0.09997825 0.38719535 0.81360994
0.85012126 0.53738217 0.94819126
0.10135893 0.54161689 0.82565226
0.85089484 0.46399968 0.56267685
0.84534365 0.22894046 0.94236321
0.09973028 0.46621785 0.69160001
0.09550078 0.22994833 0.81521052
0.34909313 0.30758695 0.06338613
0.34931936 0.38528239 0.44326114
0.59908176 0.30767898 0.19223712
0.60000165 0.38366751 0.31874783
0.35460794 0.53891441 0.43079441
0.60698089 0.53925301 0.31012744
0.35184157 0.45874302 0.06832705
0.34519788 0.22948830 0.44170359
0.60141593 0.45962959 0.19488632
0.59533575 0.22929040 0.31415970
0.34880717 0.30785312 0.56509632
0.35023724 0.38437882 0.93924577
0.59902286 0.30831290 0.69300618
0.59961789 0.38632600 0.81302720
0.34869146 0.53657888 0.95096650
0.59742384 0.53920794 0.82515796
0.35013279 0.46420044 0.56355401
0.34546227 0.22892225 0.94251931
0.60085068 0.46458820 0.69079194
0.59532131 0.22963782 0.81502897
0.60383483 0.65856571 0.74091529
0.35764700 0.59419518 0.51796483
0.11169311 0.59003255 0.21111005
0.33442541 0.17797726 0.54068775
0.08408550 0.17711157 0.21604165
0.36434428 0.58918703 0.04640681
0.13868265 0.60326234 0.77027470
0.33422997 0.17725136 0.04099700
0.08442993 0.17915655 0.71427405
0.85800552 0.59290125 0.53307438
0.61383638 0.59129269 0.21271514
0.83418668 0.17825359 0.54103636
0.58446648 0.17750774 0.21596679
0.86173917 0.59005562 0.04400780
0.59410763 0.59568001 0.74358018
0.83436615 0.17728250 0.04085341
0.58430044 0.17866280 0.71459360
0.01233874 0.59336930 0.15012448
0.93341041 0.17518245 0.60133698
0.18310114 0.17377486 0.15580071
0.26355728 0.59358114 0.10543371
0.05613598 0.62195482 0.71737599
0.93332319 0.17390328 0.10113924
0.18393374 0.17567143 0.65431933
0.94346799 0.62105918 0.52231261
0.51378452 0.59388943 0.15181747
0.43354704 0.17475681 0.60099538
0.68343043 0.17411061 0.15570473
0.76253749 0.59395323 0.10475196
0.43325082 0.17397287 0.10124904
0.68365641 0.17540827 0.65443264
0.43377338 0.75248046 0.65487591
0.47304927 0.68777281 0.61813441
0.79741796 0.67944287 0.71834799
0.31160095 0.67816340 0.38383932
0.54382455 0.68173105 0.87052420
0.12687578 0.66913994 0.57251842
0.43154398 0.78998301 0.66519327
0.58627735 0.70257169 0.52013682
position of ions in cartesian coordinates (Angst):
6.50603236 7.78999696 0.68581563
6.51078540 9.75518143 4.81080092
0.75821018 7.78387993 2.08317540
0.75814849 9.71241763 3.44776340
6.56385911 13.69885952 4.72945905
0.79204690 13.61579592 3.33318181
6.50475898 11.62139946 0.71919081
6.47782978 5.81736660 4.78902096
0.76392793 11.61495039 2.07632766
0.72919339 5.79830863 3.40398911
2.44518777 16.61784641 5.64703533
6.50888005 7.79893585 6.12672215
6.50856532 9.73027716 10.17123159
0.76022826 7.82096559 7.51682140
0.76614333 9.80618687 8.81730246
6.51456423 13.60984831 10.27579521
0.77672362 13.71709768 8.94780821
6.52049225 11.75134870 6.09787532
6.47795292 5.79819188 10.21263512
0.76424311 11.80752651 7.49504912
0.73183203 5.82371740 8.83464836
2.67513556 7.79000861 0.68693197
2.67686919 9.75773887 4.80373622
4.59082344 7.79233938 2.08332365
4.59787264 9.71684009 3.45435311
2.71739611 13.64865413 4.66863103
4.65135526 13.65722958 3.36093170
2.69619714 11.61821747 0.74047801
2.64528587 5.81206658 4.78685665
4.60871041 11.64067092 2.11203372
4.56211739 5.80705453 3.40463035
2.67294422 7.79674969 6.12409574
2.68390299 9.73485487 10.17885061
4.59037208 7.80839417 7.51028815
4.59493185 9.78416954 8.81098715
2.67205753 13.58950403 10.30587121
4.57811863 13.65608813 8.94245135
2.68310258 11.75643318 6.10738133
2.64731192 5.79773069 10.21432682
4.60437885 11.76625367 7.48629186
4.56200673 5.81585336 8.83268086
4.62724669 16.67896688 8.02949164
2.74068473 15.04870597 5.61331953
0.85591547 14.94328237 2.28785450
2.56273536 4.50748768 5.85957373
0.64435560 4.48556304 2.34129953
2.79200665 14.92186856 0.50292267
1.06273902 15.27834268 8.34766720
2.56123768 4.48910339 0.44429515
0.64699500 4.53735462 7.74077359
6.57498210 15.01593564 5.77706566
4.70388956 14.97519693 2.30524928
6.39245595 4.51448607 5.86335170
4.47882508 4.49559652 2.34048825
6.60359343 14.94386664 0.47692397
4.55270618 15.08631107 8.05837174
6.39383124 4.48989205 0.44273903
4.47755270 4.52484981 7.74423664
0.09455300 15.02778957 1.62693802
7.15281731 4.43670577 6.51684520
1.40312235 4.40105686 1.68845280
2.01966579 15.03315467 1.14261253
0.43017563 15.75175216 7.77439012
7.15214894 4.40430925 1.09607224
1.40950264 4.44908977 7.09102870
7.22988955 15.72906900 5.66043756
3.93718216 15.04096248 1.64528539
3.32231432 4.42592592 6.51314319
5.23719573 4.40956013 1.68741264
5.84340104 15.04257829 1.13522423
3.32004436 4.40607170 1.09726217
5.23892744 4.44242493 7.09225667
3.32404879 19.05747063 7.09706050
3.62502386 17.41867174 6.69888332
6.11069357 17.20770601 7.78492394
2.38782924 17.17530190 4.15976651
4.16738191 17.26565692 9.43409709
0.97226179 16.94677195 6.20453097
3.30696467 20.00726771 7.20887242
4.49270196 17.79347114 5.63685795
--------------------------------------------------------------------------------------------------------
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 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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 2369
Maximum index for augmentation-charges 4218 (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) : 0.2095275E+04 (-0.1161177E+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 = 23437.16279505
-Hartree energ DENC = -37613.24903174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51113879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02294707
eigenvalues EBANDS = -539.21472256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.27458535 eV
energy without entropy = 2095.29753242 energy(sigma->0) = 2095.28223437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237470E+04 (-0.2151508E+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 = 23437.16279505
-Hartree energ DENC = -37613.24903174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51113879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00475527
eigenvalues EBANDS = -2776.71224953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.19523928 eV
energy without entropy = -142.19999455 energy(sigma->0) = -142.19682437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3203575E+03 (-0.3172019E+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 = 23437.16279505
-Hartree energ DENC = -37613.24903174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51113879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00328007
eigenvalues EBANDS = -3097.06824626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.55271121 eV
energy without entropy = -462.55599128 energy(sigma->0) = -462.55380457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1213357E+02 (-0.1207780E+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 = 23437.16279505
-Hartree energ DENC = -37613.24903174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51113879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346070
eigenvalues EBANDS = -3109.20199423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.68627855 eV
energy without entropy = -474.68973925 energy(sigma->0) = -474.68743211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4680258E+00 (-0.4674082E+00)
number of electron 326.0000104 magnetization
augmentation part 11.8391042 magnetization
Broyden mixing:
rms(total) = 0.42055E+01 rms(broyden)= 0.42014E+01
rms(prec ) = 0.43602E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -37613.24903174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51113879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346852
eigenvalues EBANDS = -3109.67002781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.15430432 eV
energy without entropy = -475.15777283 energy(sigma->0) = -475.15546049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2935655E+02 (-0.1256909E+02)
number of electron 326.0000094 magnetization
augmentation part 9.4944309 magnetization
Broyden mixing:
rms(total) = 0.24782E+01 rms(broyden)= 0.24773E+01
rms(prec ) = 0.25048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38005.30117025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38621290
PAW double counting = 19874.75820980 -19205.31711813
entropy T*S EENTRO = 0.00390133
eigenvalues EBANDS = -2707.37246057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79775567 eV
energy without entropy = -445.80165700 energy(sigma->0) = -445.79905611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1894137E+00 (-0.1624212E+01)
number of electron 326.0000095 magnetization
augmentation part 8.9308907 magnetization
Broyden mixing:
rms(total) = 0.10489E+01 rms(broyden)= 0.10487E+01
rms(prec ) = 0.10740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
1.1942 1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38073.35740253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24249807
PAW double counting = 28198.34963664 -27528.93777361
entropy T*S EENTRO = 0.00331526
eigenvalues EBANDS = -2645.33211241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98716932 eV
energy without entropy = -445.99048459 energy(sigma->0) = -445.98827441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5059354E+00 (-0.1856648E+00)
number of electron 326.0000096 magnetization
augmentation part 9.1619386 magnetization
Broyden mixing:
rms(total) = 0.45149E+00 rms(broyden)= 0.45145E+00
rms(prec ) = 0.46509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
1.0372 1.0372 2.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38086.92421377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08414390
PAW double counting = 31458.82176200 -30789.16269911
entropy T*S EENTRO = 0.00318037
eigenvalues EBANDS = -2633.34807661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48123396 eV
energy without entropy = -445.48441433 energy(sigma->0) = -445.48229408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5387038E-01 (-0.5341578E-01)
number of electron 326.0000096 magnetization
augmentation part 9.2157837 magnetization
Broyden mixing:
rms(total) = 0.85397E-01 rms(broyden)= 0.85370E-01
rms(prec ) = 0.90707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
2.5033 1.0911 1.0911 1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38134.61446698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29747833
PAW double counting = 34553.62741474 -33884.20909555
entropy T*S EENTRO = 0.00320549
eigenvalues EBANDS = -2589.57656886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42736358 eV
energy without entropy = -445.43056907 energy(sigma->0) = -445.42843207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8486906E-02 (-0.1315679E-01)
number of electron 326.0000095 magnetization
augmentation part 9.1724125 magnetization
Broyden mixing:
rms(total) = 0.51302E-01 rms(broyden)= 0.51259E-01
rms(prec ) = 0.54896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
2.3945 1.7030 1.0024 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38145.27997557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02932314
PAW double counting = 34927.13411278 -34257.66582471
entropy T*S EENTRO = 0.00319766
eigenvalues EBANDS = -2579.70135305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43585048 eV
energy without entropy = -445.43904815 energy(sigma->0) = -445.43691637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4199627E-02 (-0.2250641E-02)
number of electron 326.0000096 magnetization
augmentation part 9.1872219 magnetization
Broyden mixing:
rms(total) = 0.19377E-01 rms(broyden)= 0.19360E-01
rms(prec ) = 0.23029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
2.5413 1.8732 1.0977 1.0011 1.0475 1.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38144.16443358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88924674
PAW double counting = 34768.42886417 -34098.84152794
entropy T*S EENTRO = 0.00318434
eigenvalues EBANDS = -2580.80005309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44005011 eV
energy without entropy = -445.44323445 energy(sigma->0) = -445.44111156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2372661E-02 (-0.5708510E-03)
number of electron 326.0000095 magnetization
augmentation part 9.1893799 magnetization
Broyden mixing:
rms(total) = 0.11344E-01 rms(broyden)= 0.11340E-01
rms(prec ) = 0.14627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.8240 2.4250 0.9447 1.1179 1.1179 1.0560 1.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38147.00429692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06415007
PAW double counting = 34775.86706632 -34106.28428558
entropy T*S EENTRO = 0.00318343
eigenvalues EBANDS = -2578.13290934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44242277 eV
energy without entropy = -445.44560621 energy(sigma->0) = -445.44348392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2650257E-02 (-0.3634943E-03)
number of electron 326.0000095 magnetization
augmentation part 9.1833386 magnetization
Broyden mixing:
rms(total) = 0.71889E-02 rms(broyden)= 0.71819E-02
rms(prec ) = 0.94049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.6879 2.3012 1.0467 1.0467 1.0789 1.0789 0.9960 0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38149.08237694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16750387
PAW double counting = 34757.20766985 -34087.61499774
entropy T*S EENTRO = 0.00317937
eigenvalues EBANDS = -2576.17072069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44507303 eV
energy without entropy = -445.44825240 energy(sigma->0) = -445.44613282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7239319E-03 (-0.6713193E-04)
number of electron 326.0000095 magnetization
augmentation part 9.1864454 magnetization
Broyden mixing:
rms(total) = 0.50828E-02 rms(broyden)= 0.50804E-02
rms(prec ) = 0.74795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
2.7747 2.1786 1.5372 1.1138 1.1138 1.0010 1.0010 0.9865 0.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38148.86205015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15405802
PAW double counting = 34749.79669798 -34080.20568492
entropy T*S EENTRO = 0.00317956
eigenvalues EBANDS = -2576.37666672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44579696 eV
energy without entropy = -445.44897652 energy(sigma->0) = -445.44685681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1712360E-02 (-0.4793126E-04)
number of electron 326.0000095 magnetization
augmentation part 9.1864347 magnetization
Broyden mixing:
rms(total) = 0.31210E-02 rms(broyden)= 0.31184E-02
rms(prec ) = 0.51479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
3.4150 2.4249 2.2438 0.9822 0.9822 1.0561 1.0561 1.1349 0.8470 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38149.35498261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18151951
PAW double counting = 34744.39908993 -34074.81749833
entropy T*S EENTRO = 0.00317952
eigenvalues EBANDS = -2575.90348659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44750932 eV
energy without entropy = -445.45068884 energy(sigma->0) = -445.44856916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2648570E-02 (-0.4643464E-04)
number of electron 326.0000095 magnetization
augmentation part 9.1869149 magnetization
Broyden mixing:
rms(total) = 0.31424E-02 rms(broyden)= 0.31410E-02
rms(prec ) = 0.38329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
3.8299 2.5804 2.3003 0.9644 0.9644 1.0471 1.0471 1.0934 1.0934 0.8894
0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38149.63321801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19144046
PAW double counting = 34731.21179957 -34061.63089740
entropy T*S EENTRO = 0.00317826
eigenvalues EBANDS = -2575.63713003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45015789 eV
energy without entropy = -445.45333616 energy(sigma->0) = -445.45121731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1005861E-02 (-0.2903089E-04)
number of electron 326.0000095 magnetization
augmentation part 9.1882974 magnetization
Broyden mixing:
rms(total) = 0.21132E-02 rms(broyden)= 0.21115E-02
rms(prec ) = 0.25365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
4.0256 2.5630 2.3985 1.1173 1.1173 1.0721 1.0721 1.0172 1.0152 1.0152
0.8194 0.8194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38149.49641980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18784049
PAW double counting = 34734.15007641 -34064.56760491
entropy T*S EENTRO = 0.00317828
eigenvalues EBANDS = -2575.77290348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45116375 eV
energy without entropy = -445.45434203 energy(sigma->0) = -445.45222318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5405397E-03 (-0.1591809E-04)
number of electron 326.0000095 magnetization
augmentation part 9.1880575 magnetization
Broyden mixing:
rms(total) = 0.19708E-02 rms(broyden)= 0.19688E-02
rms(prec ) = 0.22222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
4.9760 2.7191 2.3147 1.7305 0.9952 0.9952 0.9888 0.9888 1.1585 1.0499
1.0499 0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38149.37156201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18929849
PAW double counting = 34743.56238323 -34073.98037504
entropy T*S EENTRO = 0.00317827
eigenvalues EBANDS = -2575.89929648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45170429 eV
energy without entropy = -445.45488256 energy(sigma->0) = -445.45276372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3372336E-03 (-0.4494089E-05)
number of electron 326.0000095 magnetization
augmentation part 9.1877020 magnetization
Broyden mixing:
rms(total) = 0.16759E-02 rms(broyden)= 0.16757E-02
rms(prec ) = 0.18235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
6.3141 3.0740 2.4341 2.2410 1.0519 1.0519 0.9424 0.9424 0.9639 0.9639
0.9815 0.9815 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38149.22623474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18742818
PAW double counting = 34747.33343713 -34077.75153632
entropy T*S EENTRO = 0.00317840
eigenvalues EBANDS = -2576.04298342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45204152 eV
energy without entropy = -445.45521992 energy(sigma->0) = -445.45310099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1438072E-03 (-0.4213876E-05)
number of electron 326.0000095 magnetization
augmentation part 9.1877482 magnetization
Broyden mixing:
rms(total) = 0.73925E-03 rms(broyden)= 0.73859E-03
rms(prec ) = 0.82321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
6.5588 3.1010 2.4408 2.2554 1.0620 1.0620 0.9454 0.9454 0.9922 0.9922
1.0417 1.0417 0.9327 0.9327 0.7085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38149.04908044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18403772
PAW double counting = 34748.67108891 -34079.08855115
entropy T*S EENTRO = 0.00317858
eigenvalues EBANDS = -2576.21752820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45218533 eV
energy without entropy = -445.45536391 energy(sigma->0) = -445.45324486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4159750E-04 (-0.1307206E-05)
number of electron 326.0000095 magnetization
augmentation part 9.1875410 magnetization
Broyden mixing:
rms(total) = 0.40921E-03 rms(broyden)= 0.40878E-03
rms(prec ) = 0.48754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
6.7209 3.0840 2.3552 2.3552 1.0727 1.0727 1.2671 1.2671 1.0336 1.0336
0.9309 0.9309 0.9346 0.8730 0.8247 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38148.98668035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18401598
PAW double counting = 34747.61530696 -34078.03283188
entropy T*S EENTRO = 0.00317858
eigenvalues EBANDS = -2576.27988548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45222693 eV
energy without entropy = -445.45540551 energy(sigma->0) = -445.45328646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3997862E-04 (-0.4601997E-06)
number of electron 326.0000095 magnetization
augmentation part 9.1875990 magnetization
Broyden mixing:
rms(total) = 0.31634E-03 rms(broyden)= 0.31620E-03
rms(prec ) = 0.37878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
7.3354 3.1936 2.4368 2.4368 1.9284 1.0664 1.0664 0.9635 0.9635 1.0552
1.0552 1.0483 1.0483 0.9275 0.9275 0.8813 0.7423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38148.89700907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18285727
PAW double counting = 34745.89718191 -34076.31421560
entropy T*S EENTRO = 0.00317855
eigenvalues EBANDS = -2576.36892922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45226691 eV
energy without entropy = -445.45544546 energy(sigma->0) = -445.45332643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3698447E-04 (-0.2522616E-06)
number of electron 326.0000095 magnetization
augmentation part 9.1875733 magnetization
Broyden mixing:
rms(total) = 0.25666E-03 rms(broyden)= 0.25659E-03
rms(prec ) = 0.29096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
7.4907 3.5735 2.6695 2.3089 2.3089 1.0739 1.0739 1.2282 1.2282 0.9498
0.9498 0.9990 0.9990 0.9227 0.9227 0.9446 0.9446 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38148.81121402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18321194
PAW double counting = 34745.07000641 -34075.48733437
entropy T*S EENTRO = 0.00317852
eigenvalues EBANDS = -2576.45482163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45230389 eV
energy without entropy = -445.45548242 energy(sigma->0) = -445.45336340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1860868E-04 (-0.2541844E-06)
number of electron 326.0000095 magnetization
augmentation part 9.1875067 magnetization
Broyden mixing:
rms(total) = 0.12930E-03 rms(broyden)= 0.12915E-03
rms(prec ) = 0.14969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
7.6836 3.8648 2.8374 2.3169 2.3169 1.0683 1.0683 1.2221 1.2221 0.9608
0.9608 1.0499 1.0499 0.9438 0.9438 0.9239 0.9239 0.8076 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38148.74916887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18314711
PAW double counting = 34744.89878389 -34075.31655731
entropy T*S EENTRO = 0.00317849
eigenvalues EBANDS = -2576.51637507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45232250 eV
energy without entropy = -445.45550099 energy(sigma->0) = -445.45338200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.7928164E-05 (-0.1628964E-06)
number of electron 326.0000095 magnetization
augmentation part 9.1875067 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23437.16279505
-Hartree energ DENC = -38148.71064416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18259009
PAW double counting = 34744.71458406 -34075.13213206
entropy T*S EENTRO = 0.00317848
eigenvalues EBANDS = -2576.55457610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45233043 eV
energy without entropy = -445.45550891 energy(sigma->0) = -445.45338992
--------------------------------------------------------------------------------------------------------
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 -89.2926 2 -89.3299 3 -89.2891 4 -89.3037 5 -89.6540
6 -89.6097 7 -89.2065 8 -89.6503 9 -89.2094 10 -89.6443
11 -91.5770 12 -89.2572 13 -89.3110 14 -89.2771 15 -89.3861
16 -89.5574 17 -89.5974 18 -89.3288 19 -89.6386 20 -89.3735
21 -89.6518 22 -89.2881 23 -89.3577 24 -89.2930 25 -89.3035
26 -89.8329 27 -89.5963 28 -89.1654 29 -89.6562 30 -89.2097
31 -89.6445 32 -89.2666 33 -89.3115 34 -89.2672 35 -89.3624
36 -89.4920 37 -89.8061 38 -89.3817 39 -89.6384 40 -89.3804
41 -89.6488 42 -91.4127 43 -76.9873 44 -76.4600 45 -76.4582
46 -76.4576 47 -76.3822 48 -76.2920 49 -76.4581 50 -76.4623
51 -76.4681 52 -76.4405 53 -76.4497 54 -76.4562 55 -76.4418
56 -76.9215 57 -76.4586 58 -76.4522 59 -39.6534 60 -39.7623
61 -39.7931 62 -39.6227 63 -40.3093 64 -39.7916 65 -39.7675
66 -40.5840 67 -39.5882 68 -39.7718 69 -39.7913 70 -39.6528
71 -39.7931 72 -39.7592 73 -39.3089 74 -71.1664 75 -81.5180
76 -81.4709 77 -81.3031 78 -82.0591 79 -79.0149 80 -82.2001
E-fermi : -0.0694 XC(G=0): -5.5265 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9321 2.00000
2 -26.3319 2.00000
3 -25.8700 2.00000
4 -25.5578 2.00000
5 -25.3257 2.00000
6 -23.4070 2.00000
7 -21.2296 2.00000
8 -21.1879 2.00000
9 -21.1446 2.00000
10 -21.0988 2.00000
11 -20.9716 2.00000
12 -20.7425 2.00000
13 -20.6569 2.00000
14 -20.6555 2.00000
15 -20.6540 2.00000
16 -20.6512 2.00000
17 -20.6501 2.00000
18 -20.6260 2.00000
19 -20.4667 2.00000
20 -20.2165 2.00000
21 -20.1558 2.00000
22 -20.0791 2.00000
23 -16.4147 2.00000
24 -11.8693 2.00000
25 -11.2759 2.00000
26 -11.1187 2.00000
27 -10.8062 2.00000
28 -10.7784 2.00000
29 -10.6441 2.00000
30 -10.3986 2.00000
31 -10.3349 2.00000
32 -10.2175 2.00000
33 -10.0809 2.00000
34 -9.8855 2.00000
35 -9.8664 2.00000
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163 -1.2465 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.128 26.691 0.002 0.001 0.000 0.003 0.001 0.000
26.691 37.249 0.002 0.001 0.000 0.004 0.002 0.000
0.002 0.002 4.286 -0.000 -0.000 7.992 -0.001 -0.000
0.001 0.001 -0.000 4.286 -0.000 -0.001 7.992 -0.000
0.000 0.000 -0.000 -0.000 4.286 -0.000 -0.000 7.991
0.003 0.004 7.992 -0.001 -0.000 14.912 -0.001 -0.000
0.001 0.002 -0.001 7.992 -0.000 -0.001 14.912 -0.000
0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
5.546 -2.071 -0.008 0.038 -0.006 0.006 -0.011 0.002
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0.002 -0.001 -0.002 -0.002 -0.646 0.001 0.000 0.152
------------------------ 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 29592.26284-35069.35622 28914.19054 119.35892 -26.42877 -34.23274
Hartree 34000.37794-28759.59639 32907.82729 42.55946 5.59592 21.31147
E(xc) -1328.94193 -1329.89322 -1327.52221 0.33155 -0.11067 -0.17491
Local -67853.88047 59558.32782-66042.01448 -154.58970 9.06590 -4.57457
n-local 903.90595 902.93510 905.90743 0.48825 -1.60035 -0.67985
augment -24.65706 -19.18597 -24.12213 -0.81628 1.02632 2.63451
Kinetic 4568.83569 4552.60475 4499.81384 -7.13323 11.90549 12.24345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4596053 -19.6074598 -21.3630482 0.1989557 -0.5461545 -3.4726434
in kB 1.8736220 -14.9361236 -16.2734556 0.1515559 -0.4160371 -2.6453111
external PRESSURE = -9.7786524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50603 7.79000 0.68582 0.006530 0.005640 -0.008702
6.51079 9.75518 4.81080 0.011266 0.003496 0.037838
0.75821 7.78388 2.08318 0.005967 0.018545 0.017559
0.75815 9.71242 3.44776 0.008136 0.010693 -0.021009
6.56386 13.69886 4.72946 0.018583 0.056379 0.129448
0.79205 13.61580 3.33318 -0.068499 -0.000516 -0.114338
6.50476 11.62140 0.71919 0.025218 0.009335 -0.045303
6.47783 5.81737 4.78902 -0.000142 -0.011969 0.031444
0.76393 11.61495 2.07633 -0.001685 -0.001401 0.051592
0.72919 5.79831 3.40399 -0.001006 -0.009577 -0.025983
2.44519 16.61785 5.64704 -0.104266 -0.001467 0.094515
6.50888 7.79894 6.12672 0.002085 0.011137 -0.013911
6.50857 9.73028 10.17123 0.012911 0.001941 0.024589
0.76023 7.82097 7.51682 0.005277 0.036065 0.020618
0.76614 9.80619 8.81730 0.007882 0.030877 -0.065007
6.51456 13.60985 10.27580 -0.028288 0.097384 0.078080
0.77672 13.71710 8.94781 0.169862 0.599662 -0.187933
6.52049 11.75135 6.09788 0.001486 -0.032481 0.015473
6.47795 5.79819 10.21264 -0.000912 -0.011254 0.027988
0.76424 11.80753 7.49505 0.006608 -0.050792 -0.007961
0.73183 5.82372 8.83465 0.000239 -0.002592 -0.032774
2.67514 7.79001 0.68693 -0.002071 0.008650 -0.015289
2.67687 9.75774 4.80374 -0.014732 0.035846 0.059430
4.59082 7.79234 2.08332 -0.000525 0.015863 0.020767
4.59787 9.71684 3.45435 -0.006305 0.038143 -0.032031
2.71740 13.64865 4.66863 -0.026911 0.005584 0.095621
4.65136 13.65723 3.36093 0.078792 -0.016179 -0.150092
2.69620 11.61822 0.74048 0.002527 -0.046381 -0.002773
2.64529 5.81207 4.78686 -0.000380 0.001974 0.032460
4.60871 11.64067 2.11203 0.024308 -0.021701 -0.016584
4.56212 5.80705 3.40463 -0.001600 -0.019866 -0.023168
2.67294 7.79675 6.12410 0.002253 0.039750 -0.029028
2.68390 9.73485 10.17885 -0.012196 -0.010819 0.026995
4.59037 7.80839 7.51029 -0.002008 0.012335 0.015473
4.59493 9.78417 8.81099 -0.011456 -0.002799 -0.037786
2.67206 13.58950 10.30587 0.125236 0.010435 0.129883
4.57812 13.65609 8.94245 0.012739 -0.061632 -0.014193
2.68310 11.75643 6.10738 -0.019168 -0.098577 0.011892
2.64731 5.79773 10.21433 0.001010 -0.011795 0.026592
4.60438 11.76625 7.48629 -0.016671 -0.017974 0.018746
4.56201 5.81585 8.83268 -0.000597 -0.008853 -0.035597
4.62725 16.67897 8.02949 -0.136087 0.492189 -0.183375
2.74068 15.04871 5.61332 -0.157922 -0.340090 -0.017975
0.85592 14.94328 2.28785 -0.007197 -0.018531 0.066802
2.56274 4.50749 5.85957 0.012134 0.029749 -0.013292
0.64436 4.48556 2.34130 0.010948 0.019351 0.014610
2.79201 14.92187 0.50292 -0.009648 -0.050485 -0.040342
1.06274 15.27834 8.34767 -0.077365 -0.623155 0.011814
2.56124 4.48910 0.44430 0.010654 0.018405 -0.011816
0.64699 4.53735 7.74077 0.012084 0.017722 0.015773
6.57498 15.01594 5.77707 -0.045850 -0.159856 -0.067347
4.70389 14.97520 2.30525 -0.012457 -0.046868 0.056209
6.39246 4.51449 5.86335 0.011819 0.016868 -0.013680
4.47883 4.49560 2.34049 0.010026 0.015989 0.012310
6.60359 14.94387 0.47692 -0.037818 -0.021429 -0.027547
4.55271 15.08631 8.05837 -0.054062 -0.229454 -0.061556
6.39383 4.48989 0.44274 0.008694 0.016139 -0.011700
4.47755 4.52485 7.74424 0.012711 0.017093 0.015370
0.09455 15.02779 1.62694 -0.008581 -0.019791 0.011795
7.15282 4.43671 6.51685 -0.005213 0.006830 -0.004354
1.40312 4.40106 1.68845 -0.004516 0.007076 0.004096
2.01967 15.03315 1.14261 -0.000986 0.020255 0.016266
0.43018 15.75175 7.77439 -0.127457 -0.161119 0.204762
7.15215 4.40431 1.09607 -0.003472 0.006903 -0.004142
1.40950 4.44909 7.09103 -0.004909 0.008031 0.005415
7.22989 15.72907 5.66044 -0.097050 0.037222 -0.127553
3.93718 15.04096 1.64529 0.000618 -0.009553 0.019540
3.32231 4.42593 6.51314 -0.003529 0.012202 -0.004658
5.23720 4.40956 1.68741 -0.003849 0.007578 0.003428
5.84340 15.04258 1.13522 -0.001317 -0.001027 -0.001244
3.32004 4.40607 1.09726 -0.003903 0.006113 -0.002327
5.23893 4.44242 7.09226 -0.003958 0.005279 0.005296
3.32405 19.05747 7.09706 -0.079031 -0.127675 0.044795
3.62502 17.41867 6.69888 -0.770820 -0.726927 1.072571
6.11069 17.20771 7.78492 -0.086766 -0.040540 -0.084208
2.38783 17.17530 4.15977 0.207225 0.233242 0.185411
4.16738 17.26566 9.43410 -0.202930 0.087498 -0.249803
0.97226 16.94677 6.20453 -0.070401 0.004612 0.049844
3.30696 20.00727 7.20887 -0.058464 0.365053 0.079231
4.49270 17.79347 5.63686 1.569149 0.513992 -1.055959
-----------------------------------------------------------------------------------
total drift: 0.018100 0.014535 0.010427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4523304297 eV
energy without entropy= -445.4555089075 energy(sigma->0) = -445.45338992
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.927 0.057 1.707
2 0.722 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.921 0.153 1.778
6 0.707 0.931 0.150 1.788
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.147 1.768
9 0.723 0.943 0.060 1.727
10 0.706 0.916 0.147 1.770
11 0.631 0.951 0.485 2.067
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.919 0.060 1.701
16 0.709 0.928 0.148 1.786
17 0.706 0.914 0.148 1.767
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.723 0.917 0.055 1.696
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.708
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.708 0.915 0.149 1.773
27 0.708 0.929 0.150 1.787
28 0.723 0.948 0.061 1.732
29 0.706 0.914 0.147 1.767
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.926 0.061 1.708
36 0.709 0.936 0.150 1.794
37 0.707 0.911 0.151 1.768
38 0.722 0.925 0.057 1.703
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.702
41 0.706 0.915 0.147 1.769
42 0.625 0.944 0.481 2.050
43 1.239 2.971 0.006 4.216
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.247 2.925 0.010 4.182
49 1.247 2.930 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.935 0.010 4.191
52 1.247 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.236 2.976 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.007 0.001 0.148
74 0.996 2.050 0.023 3.068
75 1.474 3.750 0.006 5.230
76 1.476 3.747 0.006 5.229
77 1.476 3.745 0.006 5.227
78 1.473 3.756 0.005 5.235
79 1.471 3.750 0.008 5.229
80 1.492 3.657 0.012 5.161
--------------------------------------------------
tot 61.80 110.45 4.97 177.22
total amount of memory used by VASP MPI-rank0 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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): 713.710
User time (sec): 712.070
System time (sec): 1.640
Elapsed time (sec): 713.823
Maximum memory used (kb): 1594408.
Average memory used (kb): N/A
Minor page faults: 164983
Major page faults: 0
Voluntary context switches: 7455