iterations/neb0_image05_iter28_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 14:27:15
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 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.856 0.541 0.436- 51 1.67 6 2.35 27 2.35 18 2.38
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 28 2.36 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.325 0.656 0.521- 43 1.58 76 1.58 78 1.60 74 1.76
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 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.64 16 2.35 36 2.35 20 2.42
18 0.850 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.37 15 2.39 17 2.42
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 2.37 3 2.37 39 2.38
23 0.349 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.539 0.433- 43 1.68 27 2.35 6 2.35 38 2.39
27 0.607 0.539 0.310- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 15 2.36 22 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 2.35 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.950- 47 1.69 37 2.35 28 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 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 0.692- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.607 0.660 0.741- 77 1.58 75 1.58 56 1.60 74 1.78
43 0.355 0.594 0.519- 11 1.58 26 1.68
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 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.133 0.601 0.762- 63 0.98 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 0.855 0.594 0.529- 66 0.98 5 1.67
52 0.614 0.591 0.212- 67 1.01 27 1.69
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 1.69
56 0.592 0.597 0.743- 42 1.60 37 1.69
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 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.046 0.623 0.724- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 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 0.683 0.175 0.655- 58 1.01
73 0.435 0.751 0.653- 79 0.99
74 0.478 0.687 0.619- 80 1.56 11 1.76 42 1.78
75 0.803 0.677 0.720- 42 1.58
76 0.341 0.678 0.385- 11 1.58
77 0.549 0.681 0.871- 42 1.58
78 0.130 0.669 0.564- 11 1.60
79 0.423 0.789 0.674- 73 0.99
80 0.580 0.720 0.523- 74 1.56
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)
0.848615160 0.307326750 0.063163010
0.849142750 0.385170140 0.444276880
0.098566790 0.307133520 0.192581410
0.098645490 0.383307520 0.317905290
0.856363270 0.541218060 0.436228890
0.103076290 0.537393220 0.307380250
0.848020610 0.458590100 0.066165340
0.845121690 0.229483700 0.442046490
0.099355640 0.458453000 0.191824120
0.094948940 0.228722520 0.314026580
0.324834740 0.656194060 0.521245370
0.849017420 0.307802210 0.564893710
0.849235240 0.383936330 0.938913640
0.098792380 0.308422310 0.693819940
0.099687400 0.386592970 0.813025330
0.849042000 0.537268960 0.948550530
0.099715740 0.542228910 0.823861920
0.850436300 0.464031380 0.562050210
0.845142400 0.228696280 0.942533190
0.099241020 0.465193960 0.691685420
0.095220090 0.229654220 0.815002930
0.348687000 0.307314540 0.063224500
0.349330910 0.384898710 0.443604040
0.598701970 0.307430090 0.192637000
0.599722070 0.383460330 0.318287180
0.353925810 0.539446250 0.432787300
0.606520250 0.538986430 0.309829550
0.351559490 0.458584320 0.067516740
0.345011840 0.229249980 0.441872360
0.600801340 0.459354330 0.195108860
0.595115590 0.228972670 0.314056440
0.348456120 0.307564480 0.564791360
0.349925230 0.384052160 0.939454520
0.598728130 0.308063880 0.693162130
0.599505870 0.386077330 0.812470790
0.348607700 0.536719320 0.950487340
0.596978670 0.539794670 0.824177310
0.350082290 0.463500900 0.563287080
0.345125790 0.228694520 0.942685910
0.600685370 0.464553290 0.691574720
0.595069730 0.229432610 0.814938220
0.607256540 0.659666850 0.740561130
0.354900220 0.594468840 0.519074610
0.111981160 0.589855700 0.211326070
0.334071030 0.177893980 0.540928250
0.083772910 0.177008430 0.215964500
0.363242220 0.589038120 0.046359010
0.132709800 0.600562130 0.762355430
0.333908820 0.177098580 0.041071170
0.084114560 0.178863310 0.714391240
0.854564940 0.593875300 0.529283820
0.613949630 0.590523750 0.211603670
0.833898120 0.178200900 0.541296870
0.584119670 0.177279350 0.215916900
0.862022350 0.589710910 0.044173600
0.591597040 0.596584100 0.742605180
0.834023180 0.177132300 0.040989970
0.583945830 0.178534400 0.714626000
0.012377810 0.593494210 0.150696780
0.933198680 0.174958740 0.601482800
0.182874040 0.173546000 0.155829520
0.262663510 0.593513080 0.105735480
0.045908050 0.623387670 0.723852240
0.933060240 0.173668040 0.101198010
0.183625290 0.175336230 0.654472490
0.944934240 0.621037060 0.523169370
0.513676280 0.593877230 0.151192410
0.433231110 0.174581810 0.601176070
0.683127430 0.173773560 0.155710630
0.762877400 0.593746450 0.104626280
0.433006430 0.173684730 0.101221510
0.683383210 0.175171840 0.654567170
0.434905240 0.750857190 0.653300250
0.477873730 0.686593230 0.619197920
0.803033090 0.677432910 0.720185460
0.341316080 0.677714560 0.384577560
0.549406320 0.680996160 0.871330000
0.129807300 0.668814860 0.564094710
0.422929530 0.788567300 0.674341790
0.579987090 0.720413600 0.522631640
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)
0.84861516 0.30732675 0.06316301
0.84914275 0.38517014 0.44427688
0.09856679 0.30713352 0.19258141
0.09864549 0.38330752 0.31790529
0.85636327 0.54121806 0.43622889
0.10307629 0.53739322 0.30738025
0.84802061 0.45859010 0.06616534
0.84512169 0.22948370 0.44204649
0.09935564 0.45845300 0.19182412
0.09494894 0.22872252 0.31402658
0.32483474 0.65619406 0.52124537
0.84901742 0.30780221 0.56489371
0.84923524 0.38393633 0.93891364
0.09879238 0.30842231 0.69381994
0.09968740 0.38659297 0.81302533
0.84904200 0.53726896 0.94855053
0.09971574 0.54222891 0.82386192
0.85043630 0.46403138 0.56205021
0.84514240 0.22869628 0.94253319
0.09924102 0.46519396 0.69168542
0.09522009 0.22965422 0.81500293
0.34868700 0.30731454 0.06322450
0.34933091 0.38489871 0.44360404
0.59870197 0.30743009 0.19263700
0.59972207 0.38346033 0.31828718
0.35392581 0.53944625 0.43278730
0.60652025 0.53898643 0.30982955
0.35155949 0.45858432 0.06751674
0.34501184 0.22924998 0.44187236
0.60080134 0.45935433 0.19510886
0.59511559 0.22897267 0.31405644
0.34845612 0.30756448 0.56479136
0.34992523 0.38405216 0.93945452
0.59872813 0.30806388 0.69316213
0.59950587 0.38607733 0.81247079
0.34860770 0.53671932 0.95048734
0.59697867 0.53979467 0.82417731
0.35008229 0.46350090 0.56328708
0.34512579 0.22869452 0.94268591
0.60068537 0.46455329 0.69157472
0.59506973 0.22943261 0.81493822
0.60725654 0.65966685 0.74056113
0.35490022 0.59446884 0.51907461
0.11198116 0.58985570 0.21132607
0.33407103 0.17789398 0.54092825
0.08377291 0.17700843 0.21596450
0.36324222 0.58903812 0.04635901
0.13270980 0.60056213 0.76235543
0.33390882 0.17709858 0.04107117
0.08411456 0.17886331 0.71439124
0.85456494 0.59387530 0.52928382
0.61394963 0.59052375 0.21160367
0.83389812 0.17820090 0.54129687
0.58411967 0.17727935 0.21591690
0.86202235 0.58971091 0.04417360
0.59159704 0.59658410 0.74260518
0.83402318 0.17713230 0.04098997
0.58394583 0.17853440 0.71462600
0.01237781 0.59349421 0.15069678
0.93319868 0.17495874 0.60148280
0.18287404 0.17354600 0.15582952
0.26266351 0.59351308 0.10573548
0.04590805 0.62338767 0.72385224
0.93306024 0.17366804 0.10119801
0.18362529 0.17533623 0.65447249
0.94493424 0.62103706 0.52316937
0.51367628 0.59387723 0.15119241
0.43323111 0.17458181 0.60117607
0.68312743 0.17377356 0.15571063
0.76287740 0.59374645 0.10462628
0.43300643 0.17368473 0.10122151
0.68338321 0.17517184 0.65456717
0.43490524 0.75085719 0.65330025
0.47787373 0.68659323 0.61919792
0.80303309 0.67743291 0.72018546
0.34131608 0.67771456 0.38457756
0.54940632 0.68099616 0.87133000
0.12980730 0.66881486 0.56409471
0.42292953 0.78856730 0.67434179
0.57998709 0.72041360 0.52263164
position of ions in cartesian coordinates (Angst):
6.50302283 7.78341874 0.68451396
6.50706581 9.75489600 4.81474406
0.75532717 7.77852495 2.08705481
0.75593025 9.70772291 3.44522228
6.56239737 13.70699683 4.72752590
0.78988392 13.61012817 3.33115969
6.49846674 11.61434459 0.71705099
6.47625202 5.81195008 4.79057274
0.76137220 11.61087237 2.07884786
0.72760322 5.79267229 3.40318769
2.48924110 16.61890200 5.64887160
6.50610539 7.79546033 6.12190001
6.50777457 9.72364828 10.17525123
0.75705589 7.81116511 7.51910708
0.76391451 9.79093088 8.81096689
6.50629375 13.60698113 10.27968872
0.76413169 13.73259782 8.92840583
6.51697841 11.75215154 6.09108426
6.47641073 5.79200773 10.21447724
0.76049386 11.78159527 7.49597473
0.72968107 5.81626871 8.83239865
2.67202335 7.78310950 0.68518034
2.67695770 9.74802171 4.80745232
4.58791307 7.78603595 2.08765725
4.59573019 9.71159301 3.44936092
2.71216887 13.66212362 4.69022849
4.64782533 13.65047812 3.35770339
2.69403553 11.61419821 0.73169647
2.64386023 5.80603084 4.78868565
4.60400075 11.63369963 2.11444544
4.56043028 5.79900763 3.40351129
2.67025409 7.78943953 6.12079081
2.68151203 9.72658181 10.18111289
4.58811353 7.80208744 7.51197822
4.59407343 9.77787168 8.80495719
2.67141567 13.59306084 10.30067843
4.57470725 13.67094777 8.93182379
2.68271560 11.73871649 6.10448854
2.64473344 5.79196315 10.21613231
4.60311206 11.76536953 7.49477505
4.56007885 5.81065617 8.83169737
4.65346759 16.70685458 8.02565351
2.71963588 15.05563674 5.62534651
0.85812283 14.93880343 2.29019557
2.56001971 4.50537852 5.86218009
0.64196019 4.48295090 2.34046344
2.78356146 14.91809723 0.50240464
1.01696847 15.20995662 8.26184401
2.55877668 4.48523406 0.44509895
0.64457828 4.52992796 7.74204361
6.54861659 15.04060462 5.73598637
4.70475741 14.95572260 2.29320399
6.39024468 4.51315163 5.86617492
4.47616744 4.48981227 2.33994758
6.60576347 14.93513645 0.47872079
4.53346728 15.10920823 8.04780541
6.39120303 4.48608806 0.44421896
4.47483529 4.52159792 7.74458776
0.09485240 15.03095306 1.63314019
7.15119480 4.43104004 6.51842549
1.40138206 4.39526071 1.68876502
2.01281674 15.03143097 1.14588289
0.35179798 15.78804081 7.84457493
7.15013393 4.39835151 1.09670915
1.40713896 4.44060043 7.09268854
7.24112557 15.72850879 5.66972249
3.93635270 15.04065350 1.63851146
3.31989332 4.42149384 6.51510138
5.23487381 4.40102394 1.68747658
5.84600580 15.03734134 1.13386220
3.31817157 4.39877421 1.09696382
5.23683388 4.43643705 7.09371461
3.33272234 19.01635937 7.07998467
3.66199418 17.38879746 6.71040885
6.15372287 17.15680137 7.80483708
2.61553925 17.16393449 4.16776701
4.21015557 17.24704495 9.44282976
0.99472632 16.93853891 6.11324104
3.24095128 19.97141315 7.30801731
4.44449907 18.24533892 5.66389497
--------------------------------------------------------------------------------------------------------
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 810251. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9236. 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 2377
Maximum index for augmentation-charges 4209 (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) : 0.2094991E+04 (-0.1161214E+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 = 23148.72716802
-Hartree energ DENC = -37324.32683772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27697271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00684412
eigenvalues EBANDS = -539.76672327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.99108852 eV
energy without entropy = 2094.99793264 energy(sigma->0) = 2094.99336989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235570E+04 (-0.2143744E+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 = 23148.72716802
-Hartree energ DENC = -37324.32683772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27697271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341097
eigenvalues EBANDS = -2775.34695722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.57889034 eV
energy without entropy = -140.58230132 energy(sigma->0) = -140.58002733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3216817E+03 (-0.3185757E+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 = 23148.72716802
-Hartree energ DENC = -37324.32683772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27697271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00319260
eigenvalues EBANDS = -3097.02841179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.26056328 eV
energy without entropy = -462.26375588 energy(sigma->0) = -462.26162748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1241008E+02 (-0.1235243E+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 = 23148.72716802
-Hartree energ DENC = -37324.32683772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27697271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352875
eigenvalues EBANDS = -3109.43882760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.67064295 eV
energy without entropy = -474.67417170 energy(sigma->0) = -474.67181920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4134408E+00 (-0.4131920E+00)
number of electron 325.9999844 magnetization
augmentation part 11.8191300 magnetization
Broyden mixing:
rms(total) = 0.42324E+01 rms(broyden)= 0.42284E+01
rms(prec ) = 0.43860E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37324.32683772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27697271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00373208
eigenvalues EBANDS = -3109.85247172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.08408374 eV
energy without entropy = -475.08781582 energy(sigma->0) = -475.08532777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2940207E+02 (-0.1252140E+02)
number of electron 325.9999856 magnetization
augmentation part 9.5085328 magnetization
Broyden mixing:
rms(total) = 0.24870E+01 rms(broyden)= 0.24862E+01
rms(prec ) = 0.25138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37717.72878285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.07535618
PAW double counting = 19934.89539556 -19265.42094473
entropy T*S EENTRO = 0.00373744
eigenvalues EBANDS = -2706.11581696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68201314 eV
energy without entropy = -445.68575057 energy(sigma->0) = -445.68325895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1478255E+00 (-0.1606920E+01)
number of electron 325.9999856 magnetization
augmentation part 8.9321051 magnetization
Broyden mixing:
rms(total) = 0.10497E+01 rms(broyden)= 0.10495E+01
rms(prec ) = 0.10748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
1.1995 1.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37787.68852915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.03832303
PAW double counting = 28387.94934490 -27718.59343834
entropy T*S EENTRO = 0.00358569
eigenvalues EBANDS = -2642.14816703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82983867 eV
energy without entropy = -445.83342436 energy(sigma->0) = -445.83103390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5163247E+00 (-0.1874574E+00)
number of electron 325.9999856 magnetization
augmentation part 9.1579230 magnetization
Broyden mixing:
rms(total) = 0.44896E+00 rms(broyden)= 0.44892E+00
rms(prec ) = 0.46256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
1.0420 1.0420 2.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37801.86303450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.88075196
PAW double counting = 31718.00689569 -31048.37398438
entropy T*S EENTRO = 0.01715759
eigenvalues EBANDS = -2629.59034254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31351396 eV
energy without entropy = -445.33067155 energy(sigma->0) = -445.31923316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5251430E-01 (-0.5401336E-01)
number of electron 325.9999855 magnetization
augmentation part 9.2310721 magnetization
Broyden mixing:
rms(total) = 0.90590E-01 rms(broyden)= 0.90443E-01
rms(prec ) = 0.96454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
2.4491 1.0677 1.0677 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37849.89338840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03797009
PAW double counting = 34783.17027426 -34113.76383206
entropy T*S EENTRO = 0.00036100
eigenvalues EBANDS = -2585.42142677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26099966 eV
energy without entropy = -445.26136065 energy(sigma->0) = -445.26111999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5563783E-02 (-0.9757841E-02)
number of electron 325.9999856 magnetization
augmentation part 9.1865068 magnetization
Broyden mixing:
rms(total) = 0.54102E-01 rms(broyden)= 0.53989E-01
rms(prec ) = 0.59207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
2.5065 1.3243 1.0379 1.0379 0.7335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37859.13479848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69773420
PAW double counting = 35076.37077299 -34406.95563608
entropy T*S EENTRO = 0.01956931
eigenvalues EBANDS = -2576.87324762
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26656344 eV
energy without entropy = -445.28613276 energy(sigma->0) = -445.27308655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3525029E-02 (-0.1808271E-02)
number of electron 325.9999856 magnetization
augmentation part 9.1817516 magnetization
Broyden mixing:
rms(total) = 0.32642E-01 rms(broyden)= 0.32605E-01
rms(prec ) = 0.35937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
2.4409 2.0195 1.0400 1.0400 0.9289 0.6467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37861.40240378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80811971
PAW double counting = 35130.32840597 -34460.84428250
entropy T*S EENTRO = 0.00779035
eigenvalues EBANDS = -2574.77676044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27008847 eV
energy without entropy = -445.27787882 energy(sigma->0) = -445.27268525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3289307E-02 (-0.7908063E-03)
number of electron 325.9999856 magnetization
augmentation part 9.1882240 magnetization
Broyden mixing:
rms(total) = 0.13644E-01 rms(broyden)= 0.13632E-01
rms(prec ) = 0.16994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.5489 2.2300 1.0344 1.0344 0.9927 0.9927 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37862.20195146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81695943
PAW double counting = 35026.33420000 -34356.78314035
entropy T*S EENTRO = 0.01163818
eigenvalues EBANDS = -2574.06012582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27337778 eV
energy without entropy = -445.28501596 energy(sigma->0) = -445.27725717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2133113E-02 (-0.2227682E-03)
number of electron 325.9999856 magnetization
augmentation part 9.1899155 magnetization
Broyden mixing:
rms(total) = 0.74126E-02 rms(broyden)= 0.74088E-02
rms(prec ) = 0.10593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
2.7359 2.3853 1.0562 1.0562 1.0717 1.0717 0.8855 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37863.69615197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89988581
PAW double counting = 35000.23826026 -34330.68427910
entropy T*S EENTRO = 0.01078376
eigenvalues EBANDS = -2572.65305187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27551089 eV
energy without entropy = -445.28629465 energy(sigma->0) = -445.27910548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2001086E-02 (-0.8338259E-04)
number of electron 325.9999856 magnetization
augmentation part 9.1892443 magnetization
Broyden mixing:
rms(total) = 0.47689E-02 rms(broyden)= 0.47665E-02
rms(prec ) = 0.74151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
2.6214 2.4873 1.4516 1.0252 1.0252 1.0995 1.0995 0.8987 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.63079860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94617043
PAW double counting = 34984.90831470 -34315.34858747
entropy T*S EENTRO = 0.01106100
eigenvalues EBANDS = -2571.77271426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27751198 eV
energy without entropy = -445.28857298 energy(sigma->0) = -445.28119898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1895483E-02 (-0.3651587E-04)
number of electron 325.9999856 magnetization
augmentation part 9.1898215 magnetization
Broyden mixing:
rms(total) = 0.30816E-02 rms(broyden)= 0.30797E-02
rms(prec ) = 0.52039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
3.0862 2.3820 2.2115 1.0236 1.0236 1.0692 1.0692 0.9438 0.8099 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.86818488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95377194
PAW double counting = 34970.02839889 -34300.47272455
entropy T*S EENTRO = 0.01134860
eigenvalues EBANDS = -2571.54105968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27940746 eV
energy without entropy = -445.29075606 energy(sigma->0) = -445.28319033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2220760E-02 (-0.3333998E-04)
number of electron 325.9999856 magnetization
augmentation part 9.1901735 magnetization
Broyden mixing:
rms(total) = 0.21951E-02 rms(broyden)= 0.21938E-02
rms(prec ) = 0.33369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
3.5199 2.4270 2.4270 1.0290 1.0290 1.0670 1.0670 1.1565 0.8508 0.8508
0.6230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37865.26573483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97515456
PAW double counting = 34964.10406471 -34294.55159309
entropy T*S EENTRO = 0.01122473
eigenvalues EBANDS = -2571.16378654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28162822 eV
energy without entropy = -445.29285295 energy(sigma->0) = -445.28536980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1246068E-02 (-0.1983345E-04)
number of electron 325.9999856 magnetization
augmentation part 9.1905574 magnetization
Broyden mixing:
rms(total) = 0.17854E-02 rms(broyden)= 0.17838E-02
rms(prec ) = 0.23807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
3.8856 2.4682 2.4682 1.3455 1.0500 1.0500 1.1099 1.1099 0.9523 0.9523
0.6337 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37865.25513537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97677015
PAW double counting = 34967.18481665 -34297.63217875
entropy T*S EENTRO = 0.01147045
eigenvalues EBANDS = -2571.17765964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28287429 eV
energy without entropy = -445.29434474 energy(sigma->0) = -445.28669777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8615911E-03 (-0.9318332E-05)
number of electron 325.9999856 magnetization
augmentation part 9.1906256 magnetization
Broyden mixing:
rms(total) = 0.10587E-02 rms(broyden)= 0.10572E-02
rms(prec ) = 0.13898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
5.2884 2.8004 2.3895 2.0326 1.0095 1.0095 1.0265 1.0265 1.1124 0.9169
0.9169 0.6243 0.7449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37865.11947932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97467961
PAW double counting = 34974.17704420 -34304.62298304
entropy T*S EENTRO = 0.01167073
eigenvalues EBANDS = -2571.31371027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28373588 eV
energy without entropy = -445.29540661 energy(sigma->0) = -445.28762612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4145103E-03 (-0.5122752E-05)
number of electron 325.9999856 magnetization
augmentation part 9.1905530 magnetization
Broyden mixing:
rms(total) = 0.72541E-03 rms(broyden)= 0.72486E-03
rms(prec ) = 0.87164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
6.2681 2.9352 2.3950 2.1785 1.0922 1.0922 1.0773 1.0773 1.0404 1.0404
1.0238 0.6243 0.7730 0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.96895450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97224656
PAW double counting = 34977.40532784 -34307.85145087
entropy T*S EENTRO = 0.01159462
eigenvalues EBANDS = -2571.46195626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28415039 eV
energy without entropy = -445.29574501 energy(sigma->0) = -445.28801526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1245852E-03 (-0.2263178E-05)
number of electron 325.9999856 magnetization
augmentation part 9.1905322 magnetization
Broyden mixing:
rms(total) = 0.56633E-03 rms(broyden)= 0.56542E-03
rms(prec ) = 0.65003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
6.4886 3.0049 2.4369 2.1877 1.3134 1.3134 0.9934 0.9934 0.9360 0.9360
0.9879 0.9879 0.9209 0.6244 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.84030634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96996461
PAW double counting = 34977.04060992 -34307.48687617
entropy T*S EENTRO = 0.01165943
eigenvalues EBANDS = -2571.58836865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28427497 eV
energy without entropy = -445.29593440 energy(sigma->0) = -445.28816145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6177652E-04 (-0.8196238E-06)
number of electron 325.9999856 magnetization
augmentation part 9.1905047 magnetization
Broyden mixing:
rms(total) = 0.50457E-03 rms(broyden)= 0.50436E-03
rms(prec ) = 0.56420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
7.0049 2.9395 2.4443 2.4443 1.6916 1.0664 1.0664 1.0172 1.0172 1.0134
1.0134 1.0185 1.0185 0.6242 0.7902 0.7902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.77458173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96999705
PAW double counting = 34977.11695767 -34307.56298167
entropy T*S EENTRO = 0.01163134
eigenvalues EBANDS = -2571.65440162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28433675 eV
energy without entropy = -445.29596809 energy(sigma->0) = -445.28821386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3756044E-04 (-0.4113058E-06)
number of electron 325.9999856 magnetization
augmentation part 9.1904379 magnetization
Broyden mixing:
rms(total) = 0.34327E-03 rms(broyden)= 0.34312E-03
rms(prec ) = 0.38727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
7.2662 3.2674 2.6283 2.1089 2.1089 1.2479 1.2479 0.9801 0.9801 1.0139
1.0139 1.0311 1.0311 0.6242 0.8565 0.8565 0.8029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.72563936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97034038
PAW double counting = 34977.07317569 -34307.51905487
entropy T*S EENTRO = 0.01165879
eigenvalues EBANDS = -2571.70389716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28437431 eV
energy without entropy = -445.29603310 energy(sigma->0) = -445.28826057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3232508E-04 (-0.6074953E-06)
number of electron 325.9999856 magnetization
augmentation part 9.1903406 magnetization
Broyden mixing:
rms(total) = 0.37240E-03 rms(broyden)= 0.37218E-03
rms(prec ) = 0.39967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
7.4476 3.5057 2.7551 2.2614 2.2614 1.1140 1.1140 1.0434 1.0434 1.1557
1.0030 1.0030 1.0210 1.0210 0.6242 0.8643 0.8643 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.65912536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97009576
PAW double counting = 34976.99137673 -34307.43755992
entropy T*S EENTRO = 0.01166413
eigenvalues EBANDS = -2571.76990019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28440664 eV
energy without entropy = -445.29607076 energy(sigma->0) = -445.28829468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1465134E-04 (-0.2083882E-06)
number of electron 325.9999856 magnetization
augmentation part 9.1903912 magnetization
Broyden mixing:
rms(total) = 0.23372E-03 rms(broyden)= 0.23367E-03
rms(prec ) = 0.25152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
7.6018 3.7492 2.7487 2.2919 2.2919 1.1803 1.1803 1.4188 1.0061 1.0061
0.9847 0.9847 1.0067 1.0067 0.6242 0.8403 0.8403 0.7812 0.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.60500000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96891560
PAW double counting = 34975.89186927 -34306.33791821
entropy T*S EENTRO = 0.01166359
eigenvalues EBANDS = -2571.82299376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28442129 eV
energy without entropy = -445.29608488 energy(sigma->0) = -445.28830915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6511742E-05 (-0.2121855E-06)
number of electron 325.9999856 magnetization
augmentation part 9.1903912 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.72716802
-Hartree energ DENC = -37864.57855314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96841131
PAW double counting = 34975.61251971 -34306.05852509
entropy T*S EENTRO = 0.01166099
eigenvalues EBANDS = -2571.84898380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28442780 eV
energy without entropy = -445.29608878 energy(sigma->0) = -445.28831479
--------------------------------------------------------------------------------------------------------
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 -89.2603 2 -89.2982 3 -89.2600 4 -89.2794 5 -89.6053
6 -89.5770 7 -89.1972 8 -89.6258 9 -89.1934 10 -89.6192
11 -91.5410 12 -89.2323 13 -89.2796 14 -89.2458 15 -89.3380
16 -89.5438 17 -89.5646 18 -89.2820 19 -89.6141 20 -89.3003
21 -89.6248 22 -89.2571 23 -89.3263 24 -89.2589 25 -89.2673
26 -89.8181 27 -89.5593 28 -89.1473 29 -89.6310 30 -89.1839
31 -89.6193 32 -89.2420 33 -89.2781 34 -89.2439 35 -89.3348
36 -89.4645 37 -89.7980 38 -89.3384 39 -89.6134 40 -89.3511
41 -89.6267 42 -91.4641 43 -77.0096 44 -76.4644 45 -76.4495
46 -76.4502 47 -76.3667 48 -76.5164 49 -76.4489 50 -76.4514
51 -76.4511 52 -76.4210 53 -76.4428 54 -76.4471 55 -76.4495
56 -76.8853 57 -76.4493 58 -76.4465 59 -39.6694 60 -39.7548
61 -39.7852 62 -39.5961 63 -40.5569 64 -39.7816 65 -39.7599
66 -40.5346 67 -39.5786 68 -39.7642 69 -39.7811 70 -39.6701
71 -39.7842 72 -39.7533 73 -39.1280 74 -71.2269 75 -81.7265
76 -81.4274 77 -81.4166 78 -82.2018 79 -78.9787 80 -81.7207
E-fermi : -0.0196 XC(G=0): -5.5299 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4882 2.00000
2 -26.1108 2.00000
3 -25.6629 2.00000
4 -25.5016 2.00000
5 -25.3599 2.00000
6 -23.2074 2.00000
7 -21.2424 2.00000
8 -21.1858 2.00000
9 -21.1800 2.00000
10 -21.1422 2.00000
11 -20.9174 2.00000
12 -20.8243 2.00000
13 -20.7129 2.00000
14 -20.6546 2.00000
15 -20.6535 2.00000
16 -20.6523 2.00000
17 -20.6509 2.00000
18 -20.6487 2.00000
19 -20.6331 2.00000
20 -20.2126 2.00000
21 -20.1527 2.00000
22 -20.0803 2.00000
23 -16.8101 2.00000
24 -11.8332 2.00000
25 -11.2449 2.00000
26 -11.1032 2.00000
27 -10.7737 2.00000
28 -10.7517 2.00000
29 -10.6083 2.00000
30 -10.3788 2.00000
31 -10.3705 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
19.124 26.686 0.002 0.001 0.000 0.003 0.001 0.000
26.686 37.242 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29199.67149-34622.31385 28571.30390 132.88108 -41.34665 -51.08439
Hartree 33639.86313-28378.80264 32603.44806 58.88601 -3.51319 -2.55664
E(xc) -1328.74083 -1329.75589 -1327.53608 0.24201 -0.05688 -0.09762
Local -67103.35802 58741.03730-65403.46387 -185.94145 30.58202 40.85778
n-local 900.78491 907.42429 905.23762 2.22430 -3.73983 -0.85141
augment -24.15359 -20.29096 -23.30676 -0.97748 1.67766 2.36367
Kinetic 4571.78785 4540.48726 4506.99994 -8.22158 17.96821 9.97854
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4115933 -17.6578441 -22.7605360 -0.9071115 1.5713474 -1.3900785
in kB 0.3135341 -13.4509898 -17.3380020 -0.6909987 1.1969852 -1.0589023
external PRESSURE = -10.1584859 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)
-----------------------------------------------------------------------------------
6.50302 7.78342 0.68451 0.001517 0.005563 0.051863
6.50707 9.75490 4.81474 0.009622 -0.004916 -0.063516
0.75533 7.77852 2.08705 0.002543 0.010442 -0.047679
0.75593 9.70772 3.44522 0.005405 0.009721 0.065422
6.56240 13.70700 4.72753 -0.026214 -0.116397 -0.054810
0.78988 13.61013 3.33116 0.008669 0.012912 0.053056
6.49847 11.61434 0.71705 0.045922 0.040693 0.003935
6.47625 5.81195 4.79057 -0.001333 0.021885 -0.038415
0.76137 11.61087 2.07885 0.020737 0.011235 -0.046527
0.72760 5.79267 3.40319 0.001337 0.021760 0.037380
2.48924 16.61890 5.64887 0.544050 0.332780 -0.408033
6.50611 7.79546 6.12190 0.001113 0.007673 0.055102
6.50777 9.72365 10.17525 -0.003028 -0.018315 -0.074549
0.75706 7.81117 7.51911 0.004233 0.009965 -0.061881
0.76391 9.79093 8.81097 0.002477 0.045949 0.067597
6.50629 13.60698 10.27969 0.074959 0.048122 -0.123466
0.76413 13.73260 8.92841 0.015253 -0.750574 0.355630
6.51698 11.75215 6.09108 0.008853 -0.013111 0.123491
6.47641 5.79201 10.21448 -0.002114 0.022372 -0.034794
0.76049 11.78160 7.49597 -0.000402 0.121669 -0.011628
0.72968 5.81627 8.83240 -0.000040 0.013128 0.045713
2.67202 7.78311 0.68518 0.005030 0.011303 0.052253
2.67696 9.74802 4.80745 -0.015481 0.042520 -0.065619
4.58791 7.78604 2.08766 -0.001268 -0.006652 -0.050744
4.59573 9.71159 3.44936 -0.005436 0.003245 0.059040
2.71217 13.66212 4.69023 0.000010 -0.284838 -0.136115
4.64783 13.65048 3.35770 0.005734 -0.032007 0.014227
2.69404 11.61420 0.73170 -0.024012 -0.014984 0.045899
2.64386 5.80603 4.78869 0.001382 0.025787 -0.044623
4.60400 11.63370 2.11445 -0.013345 0.000403 -0.083758
4.56043 5.79901 3.40351 0.000614 0.021089 0.040293
2.67025 7.78944 6.12079 0.004604 0.027665 0.051283
2.68151 9.72658 10.18111 -0.000041 -0.005192 -0.070855
4.58811 7.80209 7.51198 0.002983 0.011883 -0.057042
4.59407 9.77787 8.80496 -0.009700 0.002494 0.093362
2.67142 13.59306 10.30068 -0.021383 -0.034522 -0.015655
4.57471 13.67095 8.93182 -0.044685 0.033661 -0.007166
2.68272 11.73872 6.10449 -0.027889 0.059417 0.107315
2.64473 5.79196 10.21613 0.002822 0.019911 -0.037924
4.60311 11.76537 7.49478 -0.018618 0.000655 -0.116551
4.56008 5.81066 8.83170 -0.001292 0.019881 0.042363
4.65347 16.70685 8.02565 0.038691 -0.302026 -0.327654
2.71964 15.05564 5.62535 -0.056052 -0.902118 0.163573
0.85812 14.93880 2.29020 -0.018933 0.057593 0.016921
2.56002 4.50538 5.86218 0.011533 -0.023679 0.020582
0.64196 4.48295 2.34046 0.013107 -0.030159 -0.016608
2.78356 14.91810 0.50240 -0.007212 0.051957 0.012583
1.01697 15.20996 8.26184 0.135637 0.681439 -0.419605
2.55878 4.48523 0.44510 0.012290 -0.028662 0.017464
0.64458 4.52993 7.74204 0.012460 -0.032561 -0.016654
6.54862 15.04060 5.73599 0.031992 0.119390 0.057279
4.70476 14.95572 2.29320 0.002332 0.062739 0.016246
6.39024 4.51315 5.86617 0.011276 -0.030506 0.018929
4.47617 4.48981 2.33995 0.011589 -0.028517 -0.016119
6.60576 14.93514 0.47872 0.010277 0.085797 -0.013924
4.53347 15.10921 8.04781 -0.095139 -0.247377 -0.049169
6.39120 4.48609 0.44422 0.012798 -0.028960 0.016561
4.47484 4.52160 7.74459 0.012829 -0.029273 -0.018133
0.09485 15.03095 1.63314 0.005219 -0.042143 0.017246
7.15119 4.43104 6.51843 -0.004836 0.014124 -0.002918
1.40138 4.39526 1.68877 -0.007054 0.014060 0.003640
2.01282 15.03143 1.14588 0.029526 -0.015858 -0.005819
0.35180 15.78804 7.84457 -0.121451 -0.226903 0.184469
7.15013 4.39835 1.09671 -0.007628 0.013737 -0.005250
1.40714 4.44060 7.09269 -0.005495 0.011901 0.002198
7.24113 15.72851 5.66972 -0.166155 -0.113673 -0.132426
3.93635 15.04065 1.63851 -0.012817 -0.049874 0.029973
3.31989 4.42149 6.51510 -0.003510 0.017345 -0.004101
5.23487 4.40102 1.68748 -0.006943 0.016831 0.005708
5.84601 15.03734 1.13386 -0.065956 0.003814 0.064672
3.31817 4.39877 1.09696 -0.006992 0.014495 -0.002805
5.23683 4.43644 7.09371 -0.005528 0.012218 0.003368
3.33272 19.01636 7.07998 -0.318272 1.378029 0.514909
3.66199 17.38880 6.71041 0.485759 0.807813 -1.019994
6.15372 17.15680 7.80484 0.356384 0.250113 -0.145711
2.61554 17.16393 4.16777 -0.091523 0.300654 -0.033565
4.21016 17.24704 9.44283 -0.265163 0.389616 0.029076
0.99473 16.93854 6.11324 -0.248530 0.276209 0.126027
3.24095 19.97141 7.30802 -0.010733 -0.943724 -0.136537
4.44450 18.24534 5.66389 -0.221365 -1.238136 1.331694
-----------------------------------------------------------------------------------
total drift: 0.007477 0.000524 0.001174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2844277988 eV
energy without entropy= -445.2960887843 energy(sigma->0) = -445.28831479
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.933 0.062 1.718
5 0.704 0.924 0.157 1.785
6 0.707 0.930 0.150 1.787
7 0.724 0.941 0.060 1.725
8 0.706 0.916 0.148 1.770
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.631 0.971 0.506 2.109
12 0.724 0.928 0.057 1.710
13 0.722 0.933 0.062 1.717
14 0.724 0.926 0.057 1.707
15 0.722 0.922 0.060 1.704
16 0.709 0.928 0.150 1.786
17 0.705 0.927 0.169 1.801
18 0.723 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.916 0.055 1.694
21 0.706 0.916 0.148 1.770
22 0.723 0.926 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.707 0.912 0.152 1.771
27 0.708 0.927 0.151 1.786
28 0.723 0.945 0.060 1.729
29 0.706 0.916 0.148 1.769
30 0.724 0.942 0.060 1.725
31 0.706 0.917 0.148 1.771
32 0.724 0.928 0.057 1.709
33 0.722 0.931 0.062 1.715
34 0.724 0.927 0.057 1.708
35 0.722 0.924 0.060 1.707
36 0.709 0.932 0.150 1.791
37 0.706 0.907 0.148 1.761
38 0.722 0.923 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.722 0.921 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.625 0.959 0.499 2.082
43 1.237 2.986 0.006 4.229
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.242 2.955 0.010 4.207
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.245 2.939 0.010 4.193
52 1.247 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.971 0.005 4.212
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 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.006 0.000 0.139
74 0.994 2.032 0.013 3.038
75 1.473 3.757 0.006 5.237
76 1.475 3.751 0.006 5.232
77 1.476 3.749 0.006 5.231
78 1.473 3.759 0.005 5.238
79 1.472 3.735 0.007 5.214
80 1.499 3.598 0.006 5.104
--------------------------------------------------
tot 61.78 110.47 5.03 177.28
total amount of memory used by VASP MPI-rank0 810251. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9236. 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): 709.288
User time (sec): 707.549
System time (sec): 1.740
Elapsed time (sec): 709.369
Maximum memory used (kb): 1575092.
Average memory used (kb): N/A
Minor page faults: 164145
Major page faults: 0
Voluntary context switches: 8301