iterations/neb0_image05_iter18_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 12:05:26
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 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.333 0.657 0.522- 76 1.59 78 1.63 43 1.64 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36
17 0.099 0.541 0.825- 48 1.64 16 2.34 36 2.36 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.352 0.459 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.66 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.605 0.660 0.742- 75 1.60 77 1.60 56 1.63 74 1.75
43 0.351 0.593 0.522- 11 1.64 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.125 0.600 0.764- 63 1.01 17 1.64
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 0.856 0.594 0.529- 66 0.98 5 1.66
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.592 0.596 0.742- 42 1.63 37 1.66
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 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.051 0.626 0.719- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.946 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
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 0.683 0.175 0.655- 58 1.01
73 0.440 0.748 0.650- 79 0.97
74 0.469 0.686 0.628- 11 1.72 42 1.75
75 0.803 0.677 0.720- 42 1.60
76 0.341 0.679 0.385- 11 1.59
77 0.549 0.681 0.876- 42 1.60
78 0.131 0.668 0.565- 11 1.63
79 0.429 0.786 0.668- 73 0.97
80 0.572 0.726 0.514-
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)
0.848649250 0.307332720 0.062998270
0.849189240 0.385192520 0.444551360
0.098555730 0.307165900 0.192702480
0.098751800 0.383289460 0.317712800
0.857255620 0.541621170 0.436497640
0.102949880 0.537370810 0.306777310
0.847670350 0.458638920 0.066123520
0.845044200 0.229475680 0.442014200
0.099227450 0.458400770 0.192259620
0.094923830 0.228731500 0.314049440
0.332574120 0.657466270 0.522465540
0.848969560 0.307828970 0.564724780
0.849233410 0.383956070 0.939107020
0.098753530 0.308514790 0.693981950
0.099779190 0.386748910 0.812527360
0.849545110 0.537041850 0.949310160
0.099150070 0.540691650 0.824970380
0.850568800 0.464055210 0.561759500
0.845084560 0.228697800 0.942538110
0.099629770 0.464767070 0.691090270
0.095169390 0.229691430 0.815032070
0.348618900 0.307328710 0.063090200
0.349367160 0.384747460 0.443846000
0.598698190 0.307440830 0.192657920
0.599649940 0.383589200 0.317830830
0.352691110 0.539121850 0.432973570
0.606438160 0.539358130 0.310010950
0.351741410 0.458512530 0.067467820
0.344970410 0.229214700 0.441842640
0.600761700 0.459663320 0.196237350
0.595051240 0.228946590 0.314085450
0.348415800 0.307546740 0.564683010
0.349985900 0.384018200 0.939529780
0.598684320 0.308070870 0.693285450
0.599541510 0.386046790 0.812198360
0.350562330 0.536791140 0.950836420
0.598345930 0.540040440 0.823563370
0.350395910 0.463144100 0.562752600
0.345081610 0.228696470 0.942658470
0.600638620 0.464429760 0.691408520
0.595021270 0.229450380 0.814969750
0.604835960 0.659937460 0.742257400
0.350898340 0.592898960 0.521542950
0.112212320 0.589650060 0.210995400
0.334046960 0.177896600 0.540960350
0.083796500 0.177056020 0.215944130
0.362484100 0.589045050 0.046346380
0.125211940 0.599548230 0.763703100
0.333934880 0.177151970 0.041111750
0.084138290 0.178942100 0.714367480
0.856115450 0.593815570 0.529157130
0.614771770 0.590289480 0.210448940
0.833896720 0.178232130 0.541324050
0.584138850 0.177304420 0.215859340
0.862398880 0.589641870 0.043940240
0.591771630 0.595665080 0.742376010
0.834055190 0.177170580 0.041030050
0.583952720 0.178596750 0.714601590
0.012472470 0.593662840 0.150667740
0.933145700 0.174930050 0.601479100
0.182835580 0.173523270 0.155848460
0.262381710 0.593618460 0.106202380
0.050625740 0.626430080 0.719487410
0.933024080 0.173655640 0.101212060
0.183596210 0.175330990 0.654487080
0.946401280 0.621151290 0.525576570
0.513813520 0.594129750 0.150715990
0.433137940 0.174540340 0.601190260
0.683103200 0.173742810 0.155693990
0.762902930 0.593666260 0.104758510
0.432995660 0.173661720 0.101207240
0.683326810 0.175168480 0.654577330
0.440373000 0.748422650 0.649755440
0.469301930 0.686316680 0.628323710
0.803117810 0.677038360 0.720340340
0.340582490 0.679024360 0.384891850
0.549327520 0.680879450 0.876073510
0.130748190 0.667685930 0.564895230
0.428764340 0.785692490 0.667683430
0.572067760 0.726482400 0.514095140
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)
0.84864925 0.30733272 0.06299827
0.84918924 0.38519252 0.44455136
0.09855573 0.30716590 0.19270248
0.09875180 0.38328946 0.31771280
0.85725562 0.54162117 0.43649764
0.10294988 0.53737081 0.30677731
0.84767035 0.45863892 0.06612352
0.84504420 0.22947568 0.44201420
0.09922745 0.45840077 0.19225962
0.09492383 0.22873150 0.31404944
0.33257412 0.65746627 0.52246554
0.84896956 0.30782897 0.56472478
0.84923341 0.38395607 0.93910702
0.09875353 0.30851479 0.69398195
0.09977919 0.38674891 0.81252736
0.84954511 0.53704185 0.94931016
0.09915007 0.54069165 0.82497038
0.85056880 0.46405521 0.56175950
0.84508456 0.22869780 0.94253811
0.09962977 0.46476707 0.69109027
0.09516939 0.22969143 0.81503207
0.34861890 0.30732871 0.06309020
0.34936716 0.38474746 0.44384600
0.59869819 0.30744083 0.19265792
0.59964994 0.38358920 0.31783083
0.35269111 0.53912185 0.43297357
0.60643816 0.53935813 0.31001095
0.35174141 0.45851253 0.06746782
0.34497041 0.22921470 0.44184264
0.60076170 0.45966332 0.19623735
0.59505124 0.22894659 0.31408545
0.34841580 0.30754674 0.56468301
0.34998590 0.38401820 0.93952978
0.59868432 0.30807087 0.69328545
0.59954151 0.38604679 0.81219836
0.35056233 0.53679114 0.95083642
0.59834593 0.54004044 0.82356337
0.35039591 0.46314410 0.56275260
0.34508161 0.22869647 0.94265847
0.60063862 0.46442976 0.69140852
0.59502127 0.22945038 0.81496975
0.60483596 0.65993746 0.74225740
0.35089834 0.59289896 0.52154295
0.11221232 0.58965006 0.21099540
0.33404696 0.17789660 0.54096035
0.08379650 0.17705602 0.21594413
0.36248410 0.58904505 0.04634638
0.12521194 0.59954823 0.76370310
0.33393488 0.17715197 0.04111175
0.08413829 0.17894210 0.71436748
0.85611545 0.59381557 0.52915713
0.61477177 0.59028948 0.21044894
0.83389672 0.17823213 0.54132405
0.58413885 0.17730442 0.21585934
0.86239888 0.58964187 0.04394024
0.59177163 0.59566508 0.74237601
0.83405519 0.17717058 0.04103005
0.58395272 0.17859675 0.71460159
0.01247247 0.59366284 0.15066774
0.93314570 0.17493005 0.60147910
0.18283558 0.17352327 0.15584846
0.26238171 0.59361846 0.10620238
0.05062574 0.62643008 0.71948741
0.93302408 0.17365564 0.10121206
0.18359621 0.17533099 0.65448708
0.94640128 0.62115129 0.52557657
0.51381352 0.59412975 0.15071599
0.43313794 0.17454034 0.60119026
0.68310320 0.17374281 0.15569399
0.76290293 0.59366626 0.10475851
0.43299566 0.17366172 0.10120724
0.68332681 0.17516848 0.65457733
0.44037300 0.74842265 0.64975544
0.46930193 0.68631668 0.62832371
0.80311781 0.67703836 0.72034034
0.34058249 0.67902436 0.38489185
0.54932752 0.68087945 0.87607351
0.13074819 0.66768593 0.56489523
0.42876434 0.78569249 0.66768343
0.57206776 0.72648240 0.51409514
position of ions in cartesian coordinates (Angst):
6.50328407 7.78356993 0.68272863
6.50742207 9.75546280 4.81771867
0.75524241 7.77934502 2.08836688
0.75674492 9.70726552 3.44313622
6.56923554 13.71720608 4.73043841
0.78891523 13.60956061 3.32462547
6.49578266 11.61558102 0.71659778
6.47565821 5.81174697 4.79022281
0.76038987 11.60954958 2.08356749
0.72741080 5.79289972 3.40343543
2.54854874 16.65112225 5.66209490
6.50573864 7.79613806 6.12006927
6.50776054 9.72414822 10.17734694
0.75675818 7.81350727 7.52086283
0.76461791 9.79488024 8.80557026
6.51014913 13.60122930 10.28792102
0.75979690 13.69366487 8.94041850
6.51799377 11.75275506 6.08793376
6.47596749 5.79204622 10.21453056
0.76347289 11.77078377 7.48952494
0.72929255 5.81721109 8.83271445
2.67150149 7.78346838 0.68372490
2.67723548 9.74419112 4.81007450
4.58788410 7.78630795 2.08788397
4.59517746 9.71485680 3.44441534
2.70270725 13.65390780 4.69224715
4.64719626 13.65989187 3.35966927
2.69542960 11.61238004 0.73116631
2.64354275 5.80513734 4.78836357
4.60369698 11.64152517 2.12667518
4.55993716 5.79834713 3.40382568
2.66994512 7.78899025 6.11961660
2.68197695 9.72572174 10.18192850
4.58777781 7.80226447 7.51331468
4.59434655 9.77709821 8.80200480
2.68639419 13.59487977 10.30446150
4.58518470 13.67717219 8.92517037
2.68511890 11.72968011 6.09869624
2.64439489 5.79201254 10.21583493
4.60275381 11.76224099 7.49297390
4.55970749 5.81110621 8.83203907
4.63491845 16.71370810 8.04403643
2.68896907 15.01587764 5.65209655
0.85989423 14.93359535 2.28661201
2.55983526 4.50544487 5.86252796
0.64214096 4.48415617 2.34024268
2.77775191 14.91827275 0.50226777
0.95951162 15.18427838 8.27644906
2.55897638 4.48658622 0.44553872
0.64476013 4.53192341 7.74178612
6.56049830 15.03909189 5.73461340
4.71105755 14.94978943 2.28068988
6.39023396 4.51394257 5.86646947
4.47631442 4.49044720 2.33932379
6.60864886 14.93338793 0.47619181
4.53480518 15.08593295 8.04532184
6.39144833 4.48705754 0.44465332
4.47488809 4.52317701 7.74432323
0.09557778 15.03522382 1.63282547
7.15078881 4.43031343 6.51838539
1.40108733 4.39468504 1.68897028
2.01065728 15.03409984 1.15094280
0.38795011 15.86509349 7.79727213
7.14985683 4.39803747 1.09686141
1.40691612 4.44046772 7.09284665
7.25236765 15.73140180 5.69580994
3.93740439 15.04704887 1.63334837
3.31917935 4.42044356 6.51525516
5.23468813 4.40024515 1.68729625
5.84620144 15.03531043 1.13529521
3.31808904 4.39819145 1.09680917
5.23640168 4.43635196 7.09382472
3.37462234 18.95470172 7.04156864
3.59630762 17.38179350 6.80930741
6.15437209 17.14680891 7.80651555
2.60991768 17.19710675 4.17117305
4.20955172 17.24408913 9.49423641
1.00193645 16.90994740 6.12191648
3.28566401 19.89860514 7.23585893
4.38381245 18.39903856 5.57138270
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2351
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091709E+04 (-0.1160886E+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 = 23073.27069719
-Hartree energ DENC = -37255.59957936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89221025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00080323
eigenvalues EBANDS = -535.94292317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.70856102 eV
energy without entropy = 2091.70775779 energy(sigma->0) = 2091.70829328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231037E+04 (-0.2137413E+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 = 23073.27069719
-Hartree energ DENC = -37255.59957936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89221025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357256
eigenvalues EBANDS = -2766.98273289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.32847936 eV
energy without entropy = -139.33205193 energy(sigma->0) = -139.32967022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3232517E+03 (-0.3184277E+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 = 23073.27069719
-Hartree energ DENC = -37255.59957936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89221025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03177271
eigenvalues EBANDS = -3090.19909182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.58018357 eV
energy without entropy = -462.54841085 energy(sigma->0) = -462.56959266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1311584E+02 (-0.1306679E+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 = 23073.27069719
-Hartree energ DENC = -37255.59957936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89221025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03090524
eigenvalues EBANDS = -3103.31579429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.69601857 eV
energy without entropy = -475.66511333 energy(sigma->0) = -475.68571682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4463555E+00 (-0.4460662E+00)
number of electron 325.9999784 magnetization
augmentation part 12.2395125 magnetization
Broyden mixing:
rms(total) = 0.42879E+01 rms(broyden)= 0.42846E+01
rms(prec ) = 0.44877E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37255.59957936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89221025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03091547
eigenvalues EBANDS = -3103.76213958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.14237409 eV
energy without entropy = -476.11145862 energy(sigma->0) = -476.13206893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2620810E+02 (-0.1508809E+02)
number of electron 325.9999815 magnetization
augmentation part 8.6600997 magnetization
Broyden mixing:
rms(total) = 0.33751E+01 rms(broyden)= 0.33731E+01
rms(prec ) = 0.36182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
0.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37659.74166575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48189598
PAW double counting = 19881.89214243 -19213.10701842
entropy T*S EENTRO = -0.00513149
eigenvalues EBANDS = -2693.60707198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.93427784 eV
energy without entropy = -449.92914635 energy(sigma->0) = -449.93256734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1241702E+00 (-0.1188889E+02)
number of electron 325.9999816 magnetization
augmentation part 9.4197759 magnetization
Broyden mixing:
rms(total) = 0.19076E+01 rms(broyden)= 0.19055E+01
rms(prec ) = 0.20402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
1.1929 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37679.69580866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.02287585
PAW double counting = 24605.16225559 -23935.28036654
entropy T*S EENTRO = -0.00984055
eigenvalues EBANDS = -2675.41013515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.05844806 eV
energy without entropy = -450.04860751 energy(sigma->0) = -450.05516788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4208558E+01 (-0.1104536E+01)
number of electron 325.9999822 magnetization
augmentation part 9.1506633 magnetization
Broyden mixing:
rms(total) = 0.11195E+01 rms(broyden)= 0.11169E+01
rms(prec ) = 0.11667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
1.3062 0.9924 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37725.67910390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28978963
PAW double counting = 29732.90604218 -29063.51779876
entropy T*S EENTRO = 0.00343132
eigenvalues EBANDS = -2629.00482212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84989026 eV
energy without entropy = -445.85332158 energy(sigma->0) = -445.85103403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7713466E+00 (-0.1422734E+01)
number of electron 325.9999823 magnetization
augmentation part 9.0740169 magnetization
Broyden mixing:
rms(total) = 0.66125E+00 rms(broyden)= 0.66008E+00
rms(prec ) = 0.68495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
1.7011 0.9482 0.4813 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37744.01806353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.58922921
PAW double counting = 32407.02634309 -31738.07890208
entropy T*S EENTRO = -0.01702507
eigenvalues EBANDS = -2611.73269664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07854362 eV
energy without entropy = -445.06151855 energy(sigma->0) = -445.07286860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3047385E+00 (-0.1857827E+00)
number of electron 325.9999822 magnetization
augmentation part 9.1868196 magnetization
Broyden mixing:
rms(total) = 0.36068E+00 rms(broyden)= 0.36059E+00
rms(prec ) = 0.37344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.1323 1.1094 1.1094 0.6485 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37756.95167308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27891927
PAW double counting = 34126.50400360 -33457.22783097
entropy T*S EENTRO = -0.02470806
eigenvalues EBANDS = -2600.50508726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77380510 eV
energy without entropy = -444.74909704 energy(sigma->0) = -444.76556908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3328241E-01 (-0.1528149E+00)
number of electron 325.9999822 magnetization
augmentation part 9.2004853 magnetization
Broyden mixing:
rms(total) = 0.22768E+00 rms(broyden)= 0.22680E+00
rms(prec ) = 0.24270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.0296 1.3179 0.4554 0.8757 0.8024 0.8024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37775.98078143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98840934
PAW double counting = 35032.01618562 -34362.59023453
entropy T*S EENTRO = -0.02200624
eigenvalues EBANDS = -2583.37123166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80708751 eV
energy without entropy = -444.78508127 energy(sigma->0) = -444.79975209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.7932139E-01 (-0.2673019E-01)
number of electron 325.9999822 magnetization
augmentation part 9.1819279 magnetization
Broyden mixing:
rms(total) = 0.88851E-01 rms(broyden)= 0.88744E-01
rms(prec ) = 0.95544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.1499 2.1499 0.4561 0.9175 0.9175 0.8256 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37774.19516908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07117437
PAW double counting = 34889.75401723 -34220.29227010
entropy T*S EENTRO = -0.01960318
eigenvalues EBANDS = -2585.19848675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72776611 eV
energy without entropy = -444.70816294 energy(sigma->0) = -444.72123172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5052465E-02 (-0.1448284E-01)
number of electron 325.9999822 magnetization
augmentation part 9.1517196 magnetization
Broyden mixing:
rms(total) = 0.74670E-01 rms(broyden)= 0.74070E-01
rms(prec ) = 0.81232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
2.4161 2.4161 0.9166 0.9166 0.4567 0.8441 0.8441 0.7697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37774.70684673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33691809
PAW double counting = 34814.57459845 -34145.02716892
entropy T*S EENTRO = -0.02524841
eigenvalues EBANDS = -2585.03764245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73281858 eV
energy without entropy = -444.70757017 energy(sigma->0) = -444.72440244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1918620E-02 (-0.9793029E-02)
number of electron 325.9999821 magnetization
augmentation part 9.1902279 magnetization
Broyden mixing:
rms(total) = 0.59052E-01 rms(broyden)= 0.58588E-01
rms(prec ) = 0.66551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
2.4243 2.4243 0.8598 0.8598 0.9387 0.9387 0.7407 0.4581 0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37775.11176615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35149835
PAW double counting = 34684.75445890 -34015.16231679
entropy T*S EENTRO = -0.01879141
eigenvalues EBANDS = -2584.70039148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73473720 eV
energy without entropy = -444.71594578 energy(sigma->0) = -444.72847339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2837502E-02 (-0.1316977E-02)
number of electron 325.9999821 magnetization
augmentation part 9.1772013 magnetization
Broyden mixing:
rms(total) = 0.14662E-01 rms(broyden)= 0.14405E-01
rms(prec ) = 0.18262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.6051 2.2382 1.3312 0.8898 0.8898 0.9319 0.9319 0.4578 0.7045 0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37774.72938413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39079955
PAW double counting = 34682.28061794 -34012.69543403
entropy T*S EENTRO = -0.02282199
eigenvalues EBANDS = -2585.10824844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73189970 eV
energy without entropy = -444.70907771 energy(sigma->0) = -444.72429237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2180237E-02 (-0.4351148E-03)
number of electron 325.9999822 magnetization
augmentation part 9.1710705 magnetization
Broyden mixing:
rms(total) = 0.10733E-01 rms(broyden)= 0.10658E-01
rms(prec ) = 0.13632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.9323 2.2930 1.7694 0.8746 0.8746 0.9857 0.9857 0.4575 0.7637 0.6099
0.6099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37774.79191516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45204892
PAW double counting = 34681.97422585 -34012.38887496
entropy T*S EENTRO = -0.02385786
eigenvalues EBANDS = -2585.10827813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73407993 eV
energy without entropy = -444.71022208 energy(sigma->0) = -444.72612731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2093579E-02 (-0.8157215E-04)
number of electron 325.9999822 magnetization
augmentation part 9.1717745 magnetization
Broyden mixing:
rms(total) = 0.87613E-02 rms(broyden)= 0.87554E-02
rms(prec ) = 0.10935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.8680 2.2043 2.2043 1.0710 1.0710 0.9421 0.9421 0.8166 0.8166 0.4576
0.6335 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37774.22728574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46310649
PAW double counting = 34647.80801120 -33978.21568361
entropy T*S EENTRO = -0.02390162
eigenvalues EBANDS = -2585.69299162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73617351 eV
energy without entropy = -444.71227189 energy(sigma->0) = -444.72820631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1614509E-02 (-0.1253197E-03)
number of electron 325.9999821 magnetization
augmentation part 9.1754321 magnetization
Broyden mixing:
rms(total) = 0.61631E-02 rms(broyden)= 0.61302E-02
rms(prec ) = 0.79706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
3.2230 2.3264 2.2203 1.1518 1.1518 0.9585 0.9585 0.8030 0.8030 0.4576
0.8560 0.6937 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37773.70566226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45795978
PAW double counting = 34642.93504269 -33973.34785668
entropy T*S EENTRO = -0.02324302
eigenvalues EBANDS = -2586.20659993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73778802 eV
energy without entropy = -444.71454500 energy(sigma->0) = -444.73004035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2436726E-02 (-0.7871132E-04)
number of electron 325.9999821 magnetization
augmentation part 9.1758246 magnetization
Broyden mixing:
rms(total) = 0.34556E-02 rms(broyden)= 0.34371E-02
rms(prec ) = 0.42094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
3.6853 2.4654 2.4654 1.2241 1.2241 0.9332 0.9332 1.0109 0.8209 0.8209
0.4576 0.7625 0.7106 0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37772.74469176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45134339
PAW double counting = 34634.55127722 -33964.96320261
entropy T*S EENTRO = -0.02361708
eigenvalues EBANDS = -2587.16390530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74022475 eV
energy without entropy = -444.71660766 energy(sigma->0) = -444.73235239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1104553E-02 (-0.4402751E-04)
number of electron 325.9999821 magnetization
augmentation part 9.1742974 magnetization
Broyden mixing:
rms(total) = 0.48431E-02 rms(broyden)= 0.48272E-02
rms(prec ) = 0.52663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
4.1748 2.5257 2.5257 1.5397 1.2437 1.2437 0.9203 0.9203 0.8627 0.8627
0.4576 0.7792 0.7792 0.6347 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37772.32440381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45286177
PAW double counting = 34642.04690834 -33972.46014432
entropy T*S EENTRO = -0.02387601
eigenvalues EBANDS = -2587.58524666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74132930 eV
energy without entropy = -444.71745329 energy(sigma->0) = -444.73337063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5917892E-03 (-0.1465575E-04)
number of electron 325.9999821 magnetization
augmentation part 9.1741169 magnetization
Broyden mixing:
rms(total) = 0.28619E-02 rms(broyden)= 0.28611E-02
rms(prec ) = 0.31560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
5.6724 2.7573 2.1711 2.1711 1.1493 1.1493 1.0678 1.0678 0.8844 0.8844
0.7894 0.7894 0.4576 0.8002 0.6564 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37772.02178093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45092759
PAW double counting = 34646.42657582 -33976.83639230
entropy T*S EENTRO = -0.02388071
eigenvalues EBANDS = -2587.88994195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74192109 eV
energy without entropy = -444.71804038 energy(sigma->0) = -444.73396085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3438244E-03 (-0.9463434E-05)
number of electron 325.9999821 magnetization
augmentation part 9.1748301 magnetization
Broyden mixing:
rms(total) = 0.12877E-02 rms(broyden)= 0.12726E-02
rms(prec ) = 0.14528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
6.2047 2.8731 2.2593 2.2593 1.1953 1.1953 1.1576 1.1576 0.9002 0.9002
0.4576 0.8377 0.8377 0.7794 0.7794 0.6694 0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37771.79989720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44952178
PAW double counting = 34646.81298775 -33977.22263382
entropy T*S EENTRO = -0.02372290
eigenvalues EBANDS = -2588.11109193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74226491 eV
energy without entropy = -444.71854202 energy(sigma->0) = -444.73435728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1415796E-03 (-0.2089866E-05)
number of electron 325.9999821 magnetization
augmentation part 9.1745860 magnetization
Broyden mixing:
rms(total) = 0.53677E-03 rms(broyden)= 0.53608E-03
rms(prec ) = 0.65053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
6.3783 2.8827 2.2655 2.2655 1.2981 1.2981 1.1670 1.1670 0.8895 0.8895
0.4576 0.9125 0.9125 0.7893 0.7893 0.6086 0.6600 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37771.69158459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44921623
PAW double counting = 34648.63376158 -33979.04477858
entropy T*S EENTRO = -0.02378189
eigenvalues EBANDS = -2588.21781064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74240649 eV
energy without entropy = -444.71862460 energy(sigma->0) = -444.73447920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7613505E-04 (-0.7746520E-06)
number of electron 325.9999821 magnetization
augmentation part 9.1748162 magnetization
Broyden mixing:
rms(total) = 0.86908E-03 rms(broyden)= 0.86723E-03
rms(prec ) = 0.97227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
7.1341 3.0845 2.5325 2.5325 1.7143 1.2317 1.2317 1.2184 1.2184 0.8968
0.8968 0.4576 0.8946 0.8946 0.9096 0.7878 0.7878 0.6682 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37771.62299729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44848547
PAW double counting = 34647.74495637 -33978.15574515
entropy T*S EENTRO = -0.02373265
eigenvalues EBANDS = -2588.28602078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74248263 eV
energy without entropy = -444.71874998 energy(sigma->0) = -444.73457174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.8744607E-04 (-0.1299631E-05)
number of electron 325.9999821 magnetization
augmentation part 9.1746253 magnetization
Broyden mixing:
rms(total) = 0.54913E-03 rms(broyden)= 0.54789E-03
rms(prec ) = 0.58976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
7.3602 3.4992 2.6113 2.2586 1.8128 1.3897 1.3897 1.1727 1.1727 0.8878
0.8878 0.4576 1.0012 1.0012 0.8075 0.8075 0.8378 0.8378 0.6065 0.6670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37771.52240093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44890437
PAW double counting = 34648.63349206 -33979.04414893
entropy T*S EENTRO = -0.02378693
eigenvalues EBANDS = -2588.38720112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74257007 eV
energy without entropy = -444.71878315 energy(sigma->0) = -444.73464110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1689926E-04 (-0.2361830E-06)
number of electron 325.9999821 magnetization
augmentation part 9.1746314 magnetization
Broyden mixing:
rms(total) = 0.40803E-03 rms(broyden)= 0.40791E-03
rms(prec ) = 0.43623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
7.6151 3.5154 2.7669 2.0414 2.0414 1.5910 1.5910 1.1466 1.1466 0.8967
0.8967 0.4576 0.9759 0.9759 0.8723 0.8723 0.7919 0.7919 0.8565 0.6064
0.6674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37771.48971431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44896873
PAW double counting = 34648.94661082 -33979.35742542
entropy T*S EENTRO = -0.02377465
eigenvalues EBANDS = -2588.41982354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74258697 eV
energy without entropy = -444.71881233 energy(sigma->0) = -444.73466209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1058020E-04 (-0.2161037E-06)
number of electron 325.9999821 magnetization
augmentation part 9.1745294 magnetization
Broyden mixing:
rms(total) = 0.25928E-03 rms(broyden)= 0.25777E-03
rms(prec ) = 0.28267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
7.7948 3.7215 2.7438 2.0889 2.0889 1.4470 1.4470 1.2208 1.2208 1.1397
1.1397 0.8938 0.8938 0.4576 0.9466 0.9466 0.8405 0.8405 0.8178 0.8178
0.6063 0.6681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37771.45978898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44898223
PAW double counting = 34648.75211905 -33979.16328551
entropy T*S EENTRO = -0.02379155
eigenvalues EBANDS = -2588.44940419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74259755 eV
energy without entropy = -444.71880600 energy(sigma->0) = -444.73466704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5383008E-05 (-0.1573685E-06)
number of electron 325.9999821 magnetization
augmentation part 9.1745294 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23073.27069719
-Hartree energ DENC = -37771.43693344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44866565
PAW double counting = 34648.46910705 -33978.88041327
entropy T*S EENTRO = -0.02378358
eigenvalues EBANDS = -2588.47181674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74260294 eV
energy without entropy = -444.71881935 energy(sigma->0) = -444.73467508
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7892 7 -89.4876 8 -89.9502 9 -89.4972 10 -89.9432
11 -91.1339 12 -89.5773 13 -89.6258 14 -89.5872 15 -89.6756
16 -89.7370 17 -89.7600 18 -89.5948 19 -89.9367 20 -89.5990
21 -89.9451 22 -89.6001 23 -89.6577 24 -89.6027 25 -89.6066
26 -89.9465 27 -89.7958 28 -89.4579 29 -89.9526 30 -89.4832
31 -89.9449 32 -89.5818 33 -89.6261 34 -89.5857 35 -89.6726
36 -89.6994 37 -89.9569 38 -89.6340 39 -89.9357 40 -89.6532
41 -89.9486 42 -91.0679 43 -76.7221 44 -76.6410 45 -76.7407
46 -76.7446 47 -76.5296 48 -76.3241 49 -76.7427 50 -76.7420
51 -76.4659 52 -76.6100 53 -76.7370 54 -76.7428 55 -76.5912
56 -76.7914 57 -76.7441 58 -76.7388 59 -39.8327 60 -40.0488
61 -40.0810 62 -39.7353 63 -40.0204 64 -40.0775 65 -40.0514
66 -40.4107 67 -39.7439 68 -40.0571 69 -40.0769 70 -39.7582
71 -40.0792 72 -40.0474 73 -38.3786 74 -69.9497 75 -81.2277
76 -80.9963 77 -80.9375 78 -81.4917 79 -78.0969 80 -79.7396
E-fermi : -0.5347 XC(G=0): -5.5295 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -25.0866 2.00000
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186 2.4236 -0.00000
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200 3.3416 -0.00000
201 3.3753 -0.00000
202 3.3970 -0.00000
203 3.4238 -0.00000
204 3.4310 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7208 2.00000
2 -25.5320 2.00000
3 -25.0860 2.00000
4 -24.9595 2.00000
5 -23.0039 2.00000
6 -22.3523 2.00000
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10 -21.2883 2.00000
11 -21.2482 2.00000
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16 -20.6295 2.00000
17 -20.6273 2.00000
18 -20.5896 2.00000
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20 -20.4391 2.00000
21 -20.3919 2.00000
22 -20.3682 2.00000
23 -16.2128 2.00000
24 -11.6135 2.00000
25 -11.6043 2.00000
26 -11.0227 2.00000
27 -10.9968 2.00000
28 -10.8938 2.00000
29 -10.7258 2.00000
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31 -10.6107 2.00000
32 -10.5934 2.00000
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36 -10.1967 2.00000
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69 -6.9378 2.00000
70 -6.6743 2.00000
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80 -5.9273 2.00000
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100 -4.9492 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29070.63202-34558.98563 28561.55856 145.95892 -56.52885 -32.04357
Hartree 33514.04166-28284.07326 32541.38155 78.13524 -29.18246 -7.97475
E(xc) -1328.05542 -1329.06362 -1327.06792 0.18467 -0.03027 -0.11660
Local -66849.22560 58584.22368-65331.03078 -220.89632 73.16174 31.49249
n-local 896.97828 907.55272 908.46407 1.94808 -3.43480 1.40717
augment -23.13482 -21.09548 -23.88448 -0.70630 1.67744 1.79988
Kinetic 4571.37454 4536.42179 4503.63754 -4.76816 16.53488 3.91686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8326924 -20.4631452 -22.3848102 -0.1438552 2.1976861 -1.5185201
in kB -2.1578238 -15.5879481 -17.0517902 -0.1095827 1.6741032 -1.1567436
external PRESSURE = -11.5991874 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.854E+00 -.470E+01 0.429E-04 0.202E-04 0.493E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.836E+00 0.465E+01 0.690E-04 0.148E-03 -.489E-04
0.101E+02 -.569E+02 -.569E+01 -.966E+01 0.504E+02 0.438E+01 -.673E+00 0.709E+01 0.153E+01 0.111E-03 -.890E-04 -.235E-03
0.336E+02 -.467E+03 -.660E+02 -.397E+02 0.475E+03 0.728E+02 0.650E+01 -.844E+01 -.738E+01 0.423E-03 0.713E-03 -.970E-03
-.213E+03 -.766E+03 -.822E+02 0.257E+03 0.781E+03 0.749E+02 -.437E+02 -.151E+02 0.731E+01 -.219E-03 0.366E-03 -.119E-02
0.321E+02 -.761E+03 0.359E+03 -.295E+02 0.780E+03 -.405E+03 -.275E+01 -.186E+02 0.461E+02 0.539E-03 0.526E-03 0.113E-02
0.531E+02 -.786E+03 -.331E+03 -.661E+02 0.803E+03 0.374E+03 0.131E+02 -.168E+02 -.438E+02 -.285E-03 0.282E-04 -.104E-02
0.187E+03 -.745E+03 0.173E+02 -.225E+03 0.757E+03 -.559E+01 0.378E+02 -.115E+02 -.119E+02 0.555E-05 0.669E-03 0.531E-04
0.646E+02 -.870E+03 -.101E+03 -.686E+02 0.918E+03 0.110E+03 0.376E+01 -.475E+02 -.856E+01 0.381E-03 -.135E-02 -.111E-02
-.196E+03 -.854E+03 0.261E+03 0.205E+03 0.866E+03 -.272E+03 -.857E+01 -.132E+02 0.118E+02 0.680E-04 0.435E-03 -.172E-03
-----------------------------------------------------------------------------------------------
-.812E+02 0.416E+02 0.285E+02 -.227E-12 0.171E-11 -.114E-12 0.813E+02 -.416E+02 -.285E+02 0.178E-02 0.123E-01 -.378E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50328 7.78357 0.68273 -0.001908 0.001498 0.004972
6.50742 9.75546 4.81772 -0.005412 -0.001411 -0.017453
0.75524 7.77935 2.08837 0.000747 -0.003892 -0.003496
0.75674 9.70727 3.44314 -0.003561 0.002587 0.010192
6.56924 13.71721 4.73044 -0.058681 -0.077460 -0.011519
0.78892 13.60956 3.32463 0.010517 -0.005216 0.042423
6.49578 11.61558 0.71660 0.018165 -0.015647 -0.005981
6.47566 5.81175 4.79022 0.005145 0.001259 0.008714
0.76039 11.60955 2.08357 0.004736 0.010553 -0.024920
0.72741 5.79290 3.40344 0.001370 -0.000332 -0.007975
2.54855 16.65112 5.66209 -0.249913 -0.468212 -0.053595
6.50574 7.79614 6.12007 0.003436 -0.003925 0.007048
6.50776 9.72415 10.17735 0.001655 -0.001195 -0.010485
0.75676 7.81351 7.52086 0.002683 -0.015369 -0.003056
0.76462 9.79488 8.80557 -0.004715 -0.024967 0.032352
6.51015 13.60123 10.28792 0.003817 0.025881 -0.052129
0.75980 13.69366 8.94042 0.044397 0.122690 -0.081564
6.51799 11.75276 6.08793 -0.005362 0.000876 -0.001115
6.47597 5.79205 10.21453 0.003386 0.000355 0.004729
0.76347 11.77078 7.48952 -0.017744 0.121560 0.088968
0.72929 5.81721 8.83271 0.002393 -0.003899 -0.008907
2.67150 7.78347 0.68372 0.004736 -0.001224 0.002251
2.67724 9.74419 4.81007 0.002209 0.025224 -0.011079
4.58788 7.78631 2.08788 0.000428 0.000322 0.004365
4.59518 9.71486 3.44442 0.004719 -0.027202 0.028299
2.70271 13.65391 4.69225 0.073314 0.064453 0.009018
4.64720 13.65989 3.35967 -0.009605 -0.029224 0.009653
2.69543 11.61238 0.73117 -0.005583 0.015465 -0.005825
2.64354 5.80514 4.78836 0.001207 0.006490 0.012644
4.60370 11.64153 2.12668 0.007619 -0.046481 -0.072201
4.55994 5.79835 3.40383 0.002918 0.006797 -0.010257
2.66995 7.78899 6.11962 0.001550 0.000040 -0.000089
2.68198 9.72572 10.18193 -0.002805 0.006932 0.000378
4.58778 7.80226 7.51331 0.001215 0.000192 -0.001236
4.59435 9.77710 8.80200 0.002260 0.009791 0.010407
2.68639 13.59488 10.30446 -0.113940 -0.038046 -0.006920
4.58518 13.67717 8.92517 -0.070022 -0.082708 0.025831
2.68512 11.72968 6.09870 -0.018636 0.062852 0.010745
2.64439 5.79201 10.21583 0.001557 0.001919 0.009035
4.60275 11.76224 7.49297 0.003809 0.021785 0.033683
4.55971 5.81111 8.83204 0.002569 -0.000992 -0.009519
4.63492 16.71371 8.04404 -0.020409 -0.008154 -0.171483
2.68897 15.01588 5.65210 0.015036 0.411000 -0.111565
0.85989 14.93360 2.28661 -0.012003 0.043714 0.006521
2.55984 4.50544 5.86253 -0.001046 -0.000647 -0.007893
0.64214 4.48416 2.34024 -0.003293 -0.005543 0.006942
2.77775 14.91827 0.50227 0.034771 0.018312 0.019275
0.95951 15.18428 8.27645 -0.433876 1.121392 -0.738767
2.55898 4.48659 0.44554 -0.002656 -0.006806 -0.007112
0.64476 4.53192 7.74179 -0.002490 -0.010262 0.005772
6.56050 15.03909 5.73461 -0.025954 0.018500 0.018688
4.71106 14.94979 2.28069 -0.028305 0.032581 0.043566
6.39023 4.51394 5.86647 -0.002260 -0.003923 -0.007044
4.47631 4.49045 2.33932 -0.002841 -0.002105 0.008841
6.60865 14.93339 0.47619 -0.051855 0.030097 0.052373
4.53481 15.08593 8.04532 0.037760 0.295476 0.016020
6.39145 4.48706 0.44465 -0.003668 -0.004451 -0.007489
4.47489 4.52318 7.74432 -0.002344 -0.007932 0.006859
0.09558 15.03522 1.63283 -0.003453 -0.025027 -0.000616
7.15079 4.43031 6.51839 0.005034 0.007027 0.001997
1.40109 4.39469 1.68897 0.004405 0.005967 -0.003374
2.01066 15.03410 1.15094 0.020773 -0.018346 -0.035375
0.38795 15.86509 7.79727 0.579201 -1.327355 0.893490
7.14986 4.39804 1.09686 0.004226 0.004661 0.001215
1.40692 4.44047 7.09285 0.003358 0.004578 -0.002805
7.25237 15.73140 5.69581 -0.086502 -0.029818 -0.136218
3.93740 15.04705 1.63335 -0.001033 -0.035611 0.040378
3.31918 4.42044 6.51526 0.006387 0.008685 0.000294
5.23469 4.40025 1.68730 0.003828 0.008160 -0.000680
5.84620 15.03531 1.13530 0.018303 0.015399 -0.019408
3.31809 4.39819 1.09681 0.002932 0.006607 0.002867
5.23640 4.43635 7.09382 0.004928 0.003631 -0.002782
3.37462 18.95470 7.04157 -0.201710 0.618094 0.219601
3.59631 17.38179 6.80931 0.369220 -0.120764 -0.546071
6.15437 17.14681 7.80652 -0.106062 0.025129 0.038454
2.60992 17.19711 4.17117 -0.090600 -0.129259 0.101774
4.20955 17.24409 9.49424 0.067511 -0.039342 -0.443092
1.00194 16.90995 6.12192 0.261403 0.115406 -0.148742
3.28566 19.89861 7.23586 -0.270551 0.359857 0.393509
4.38381 18.39904 5.57138 0.269164 -1.041048 0.555692
-----------------------------------------------------------------------------------
total drift: 0.068183 -0.012484 0.030436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.7426029367 eV
energy without entropy= -444.7188193527 energy(sigma->0) = -444.73467508
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.923 0.162 1.789
6 0.708 0.931 0.152 1.792
7 0.725 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.623 0.932 0.465 2.020
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.706
15 0.723 0.921 0.060 1.705
16 0.710 0.931 0.152 1.793
17 0.704 0.917 0.171 1.791
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.772
20 0.725 0.918 0.055 1.698
21 0.706 0.916 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.914 0.159 1.779
27 0.709 0.924 0.151 1.784
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.939 0.059 1.724
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.929 0.152 1.790
37 0.705 0.914 0.160 1.778
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.149 1.772
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.621 0.936 0.473 2.030
43 1.238 2.961 0.005 4.205
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.236 2.944 0.008 4.187
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.244 2.943 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.136 0.005 0.000 0.141
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.005 2.041 0.009 3.055
75 1.474 3.751 0.005 5.230
76 1.476 3.746 0.006 5.228
77 1.476 3.742 0.006 5.223
78 1.472 3.752 0.005 5.229
79 1.470 3.752 0.007 5.230
80 1.500 3.584 0.003 5.087
--------------------------------------------------
tot 61.79 110.32 4.97 177.09
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 791.615
User time (sec): 789.896
System time (sec): 1.720
Elapsed time (sec): 791.677
Maximum memory used (kb): 1595772.
Average memory used (kb): N/A
Minor page faults: 167270
Major page faults: 0
Voluntary context switches: 8414