iterations/neb0_image08_iter32_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 15:23:15
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 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.518- 76 1.61 43 1.67 80 1.71 74 1.73 78 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.37 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.543 0.436- 43 1.60 27 2.37 6 2.38 38 2.40
27 0.607 0.540 0.311- 52 1.67 26 2.37 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.464 0.561- 23 2.38 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.662 0.745- 77 1.59 75 1.60 56 1.66 74 1.69
43 0.357 0.596 0.515- 26 1.60 11 1.67
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.116 0.603 0.780- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.744- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 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 0.092 0.625 0.705- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.622 0.529- 51 0.99
67 0.515 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.440 0.751 0.652- 79 1.01
74 0.441 0.688 0.651- 42 1.69 11 1.73
75 0.790 0.679 0.720- 42 1.60
76 0.274 0.679 0.385- 11 1.61
77 0.548 0.680 0.882- 42 1.59
78 0.139 0.665 0.578- 11 1.74
79 0.435 0.790 0.660- 73 1.01
80 0.558 0.676 0.471- 11 1.71
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)
0.849320200 0.307780220 0.062618250
0.849871480 0.385241230 0.444386350
0.099226290 0.307500810 0.192622820
0.099188920 0.383532430 0.317622990
0.858528620 0.542222690 0.438612690
0.104053630 0.537870670 0.306034800
0.847899720 0.458882400 0.066317240
0.845633200 0.229832460 0.442196390
0.099486180 0.458665960 0.192589910
0.095401720 0.229085580 0.313711530
0.350007480 0.661717150 0.517632860
0.849805650 0.308068110 0.564952640
0.849521810 0.384446680 0.939082210
0.099515180 0.309221220 0.694481130
0.100232500 0.387682130 0.813094940
0.851613300 0.537215760 0.950665290
0.102089690 0.542577150 0.821911310
0.850890310 0.464302380 0.560317100
0.845649100 0.229105150 0.942590070
0.100601730 0.466178180 0.691059490
0.095774050 0.230232790 0.814897260
0.349311150 0.307790100 0.062734270
0.349808980 0.385092490 0.443485390
0.599386720 0.307970670 0.192592890
0.600438350 0.383869890 0.318188200
0.354040460 0.542512830 0.435866050
0.606675390 0.540499330 0.310503440
0.353109600 0.458868340 0.068282590
0.345336360 0.229551330 0.442006510
0.602154920 0.460346110 0.197749160
0.595563770 0.229527510 0.313882870
0.348939950 0.307865340 0.564699930
0.350745360 0.384646870 0.939773200
0.599253130 0.308536320 0.693587070
0.600068560 0.386593480 0.812256200
0.352127900 0.536973870 0.952616860
0.600240560 0.540727480 0.820965860
0.351080810 0.464424340 0.560939940
0.345781000 0.229106450 0.942728870
0.601252220 0.464718860 0.691390930
0.595639520 0.229840700 0.814666290
0.593703590 0.661558470 0.745274780
0.356719320 0.595933310 0.515305750
0.112758370 0.589446390 0.209207580
0.334605500 0.178069390 0.540513400
0.084288020 0.177342920 0.215945500
0.363832280 0.589216420 0.046538800
0.115572220 0.603442140 0.780336360
0.334516940 0.177576800 0.041072490
0.084666850 0.179627160 0.713997260
0.867563820 0.591815740 0.536318520
0.615188150 0.591240470 0.211569400
0.834370410 0.178434260 0.540909650
0.584743180 0.177851610 0.215919090
0.861493480 0.589849530 0.043736010
0.597232040 0.596159480 0.744442500
0.834582240 0.177579030 0.040919310
0.584468490 0.178994400 0.714408480
0.012673490 0.594051040 0.149624170
0.933538910 0.175209730 0.601151280
0.183307120 0.173813250 0.155815220
0.263371690 0.593934490 0.106389800
0.091570840 0.625379730 0.705235990
0.933577260 0.173977330 0.101068820
0.184219790 0.175850290 0.654233550
0.949096930 0.621818330 0.528643220
0.514633470 0.594944050 0.151678100
0.433658300 0.174691840 0.600767920
0.683692270 0.174250560 0.155744510
0.762981460 0.594310940 0.105138170
0.433550660 0.174101080 0.101218120
0.683824690 0.175507900 0.654375470
0.440386980 0.750661340 0.652283130
0.441497290 0.687535590 0.650558050
0.790234020 0.679330240 0.720162500
0.274321590 0.679352380 0.385168320
0.547577140 0.679811980 0.882206200
0.139463220 0.665016040 0.578467550
0.435383390 0.790409800 0.660295150
0.557911820 0.675515390 0.471297440
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)
0.84932020 0.30778022 0.06261825
0.84987148 0.38524123 0.44438635
0.09922629 0.30750081 0.19262282
0.09918892 0.38353243 0.31762299
0.85852862 0.54222269 0.43861269
0.10405363 0.53787067 0.30603480
0.84789972 0.45888240 0.06631724
0.84563320 0.22983246 0.44219639
0.09948618 0.45866596 0.19258991
0.09540172 0.22908558 0.31371153
0.35000748 0.66171715 0.51763286
0.84980565 0.30806811 0.56495264
0.84952181 0.38444668 0.93908221
0.09951518 0.30922122 0.69448113
0.10023250 0.38768213 0.81309494
0.85161330 0.53721576 0.95066529
0.10208969 0.54257715 0.82191131
0.85089031 0.46430238 0.56031710
0.84564910 0.22910515 0.94259007
0.10060173 0.46617818 0.69105949
0.09577405 0.23023279 0.81489726
0.34931115 0.30779010 0.06273427
0.34980898 0.38509249 0.44348539
0.59938672 0.30797067 0.19259289
0.60043835 0.38386989 0.31818820
0.35404046 0.54251283 0.43586605
0.60667539 0.54049933 0.31050344
0.35310960 0.45886834 0.06828259
0.34533636 0.22955133 0.44200651
0.60215492 0.46034611 0.19774916
0.59556377 0.22952751 0.31388287
0.34893995 0.30786534 0.56469993
0.35074536 0.38464687 0.93977320
0.59925313 0.30853632 0.69358707
0.60006856 0.38659348 0.81225620
0.35212790 0.53697387 0.95261686
0.60024056 0.54072748 0.82096586
0.35108081 0.46442434 0.56093994
0.34578100 0.22910645 0.94272887
0.60125222 0.46471886 0.69139093
0.59563952 0.22984070 0.81466629
0.59370359 0.66155847 0.74527478
0.35671932 0.59593331 0.51530575
0.11275837 0.58944639 0.20920758
0.33460550 0.17806939 0.54051340
0.08428802 0.17734292 0.21594550
0.36383228 0.58921642 0.04653880
0.11557222 0.60344214 0.78033636
0.33451694 0.17757680 0.04107249
0.08466685 0.17962716 0.71399726
0.86756382 0.59181574 0.53631852
0.61518815 0.59124047 0.21156940
0.83437041 0.17843426 0.54090965
0.58474318 0.17785161 0.21591909
0.86149348 0.58984953 0.04373601
0.59723204 0.59615948 0.74444250
0.83458224 0.17757903 0.04091931
0.58446849 0.17899440 0.71440848
0.01267349 0.59405104 0.14962417
0.93353891 0.17520973 0.60115128
0.18330712 0.17381325 0.15581522
0.26337169 0.59393449 0.10638980
0.09157084 0.62537973 0.70523599
0.93357726 0.17397733 0.10106882
0.18421979 0.17585029 0.65423355
0.94909693 0.62181833 0.52864322
0.51463347 0.59494405 0.15167810
0.43365830 0.17469184 0.60076792
0.68369227 0.17425056 0.15574451
0.76298146 0.59431094 0.10513817
0.43355066 0.17410108 0.10121812
0.68382469 0.17550790 0.65437547
0.44038698 0.75066134 0.65228313
0.44149729 0.68753559 0.65055805
0.79023402 0.67933024 0.72016250
0.27432159 0.67935238 0.38516832
0.54757714 0.67981198 0.88220620
0.13946322 0.66501604 0.57846755
0.43538339 0.79040980 0.66029515
0.55791182 0.67551539 0.47129744
position of ions in cartesian coordinates (Angst):
6.50842562 7.79490341 0.67861026
6.51265014 9.75669644 4.81593042
0.76038098 7.78782701 2.08750358
0.76009461 9.71341903 3.44216292
6.57899067 13.73244029 4.75335976
0.79737337 13.62222016 3.31657870
6.49754034 11.62174744 0.71869717
6.48017177 5.82078285 4.79219725
0.76237255 11.61626584 2.08714693
0.73107292 5.80186722 3.39977342
2.68214232 16.75878088 5.60972189
6.51214568 7.80219457 6.12253865
6.50997058 9.73657351 10.17707807
0.76259478 7.83139846 7.52627257
0.76809167 9.81851516 8.81172127
6.52599788 13.60563378 10.30260692
0.78232350 13.74141742 8.90726656
6.52045753 11.75901494 6.07230210
6.48029362 5.80236285 10.21509366
0.77092112 11.80652182 7.48919137
0.73392612 5.83092169 8.83125348
2.67680627 7.79515363 0.67986759
2.68062119 9.75292942 4.80616648
4.59316037 7.79972678 2.08717922
4.60121912 9.72196561 3.44828825
2.71304745 13.73978844 4.72359371
4.64901418 13.68879413 3.36500651
2.70591418 11.62139135 0.73999618
2.64634706 5.81366289 4.79013947
4.61437337 11.65881765 2.14305906
4.56386473 5.81305962 3.40163027
2.67396173 7.79705917 6.11979996
2.68779677 9.74164356 10.18456651
4.59213666 7.81405255 7.51658341
4.59838538 9.79094379 8.80263163
2.69839131 13.59950763 10.32375659
4.59970344 13.69457230 8.89702048
2.69036736 11.76210372 6.07905197
2.64975438 5.80239577 10.21659787
4.60745589 11.76956279 7.49278327
4.56444521 5.82099154 8.82875040
4.54960998 16.75476212 8.07673656
2.73357582 15.09272620 5.58450239
0.86407867 14.92843716 2.26723694
2.56411541 4.50982099 5.85768425
0.64590753 4.49142226 2.34025753
2.78808314 14.92261290 0.50435308
0.88564148 15.28289633 8.45670802
2.56343676 4.49734555 0.44511325
0.64881054 4.54927338 7.73777395
6.64822831 14.98844379 5.81222324
4.71424831 14.97387439 2.29283260
6.39386389 4.51906176 5.86197851
4.48094546 4.50430545 2.33997132
6.60171069 14.93864717 0.47397851
4.57664885 15.09845422 8.06771693
6.39548716 4.49740203 0.44345320
4.47884049 4.53324797 7.74223044
0.09711822 15.04505545 1.62151603
7.15380202 4.43739666 6.51483272
1.40470079 4.40202913 1.68861005
2.01824360 15.04210368 1.15297392
0.70171650 15.83849212 7.64282578
7.15409590 4.40618466 1.09530908
1.41169467 4.45361961 7.09009908
7.27302468 15.74829539 5.72904402
3.94368774 15.06767200 1.64377501
3.32316692 4.42428048 6.51067815
5.23920223 4.41310453 1.68784375
5.84680323 15.05163773 1.13940968
3.32234206 4.40931877 1.09692708
5.24021698 4.44494818 7.09163711
3.37472947 19.01139923 7.06896187
3.38323788 17.41266386 7.05026673
6.05564232 17.20485352 7.80458825
2.10215378 17.20541425 4.17416923
4.19613838 17.21705417 9.56069796
1.06872060 16.84232923 6.26900324
3.33638646 20.01807668 7.15579022
4.27533407 17.10823787 5.10757289
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2357
Maximum index for augmentation-charges 4219 (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 : 1696
total energy-change (2. order) : 0.2104084E+04 (-0.1160459E+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 = 23868.47211187
-Hartree energ DENC = -38041.80580732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26361410
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00434487
eigenvalues EBANDS = -532.93745356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.08416286 eV
energy without entropy = 2104.07981799 energy(sigma->0) = 2104.08271457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2245361E+04 (-0.2155502E+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 = 23868.47211187
-Hartree energ DENC = -38041.80580732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26361410
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01275118
eigenvalues EBANDS = -2778.30655368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.27653096 eV
energy without entropy = -141.28928214 energy(sigma->0) = -141.28078135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3252904E+03 (-0.3220671E+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 = 23868.47211187
-Hartree energ DENC = -38041.80580732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26361410
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02030513
eigenvalues EBANDS = -3103.56389570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.56692929 eV
energy without entropy = -466.54662416 energy(sigma->0) = -466.56016091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1227670E+02 (-0.1222745E+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 = 23868.47211187
-Hartree energ DENC = -38041.80580732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26361410
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02300760
eigenvalues EBANDS = -3115.83788918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.84362524 eV
energy without entropy = -478.82061764 energy(sigma->0) = -478.83595604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4611543E+00 (-0.4609318E+00)
number of electron 325.9999874 magnetization
augmentation part 12.2205115 magnetization
Broyden mixing:
rms(total) = 0.42904E+01 rms(broyden)= 0.42871E+01
rms(prec ) = 0.44767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38041.80580732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26361410
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02309045
eigenvalues EBANDS = -3116.29896060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.30477951 eV
energy without entropy = -479.28168906 energy(sigma->0) = -479.29708269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3172025E+02 (-0.1441853E+02)
number of electron 325.9999876 magnetization
augmentation part 9.4314275 magnetization
Broyden mixing:
rms(total) = 0.27121E+01 rms(broyden)= 0.27101E+01
rms(prec ) = 0.27695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38447.90675807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59942630
PAW double counting = 19939.84043966 -19270.91499786
entropy T*S EENTRO = 0.00979877
eigenvalues EBANDS = -2698.56642523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.58453035 eV
energy without entropy = -447.59432912 energy(sigma->0) = -447.58779661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4547975E+00 (-0.4467913E+01)
number of electron 325.9999889 magnetization
augmentation part 9.1279462 magnetization
Broyden mixing:
rms(total) = 0.13534E+01 rms(broyden)= 0.13515E+01
rms(prec ) = 0.14216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0044
1.2112 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38498.37916277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56726531
PAW double counting = 26971.90353693 -26302.96193647
entropy T*S EENTRO = -0.01329339
eigenvalues EBANDS = -2652.50972359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.03932790 eV
energy without entropy = -448.02603451 energy(sigma->0) = -448.03489677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.1105250E+01 (-0.7796947E+00)
number of electron 325.9999877 magnetization
augmentation part 9.0090691 magnetization
Broyden mixing:
rms(total) = 0.98873E+00 rms(broyden)= 0.98594E+00
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.2863 1.2863 0.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38507.42939794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.25351851
PAW double counting = 31000.00556077 -30330.72755596
entropy T*S EENTRO = 0.00409830
eigenvalues EBANDS = -2645.39428773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.93407797 eV
energy without entropy = -446.93817627 energy(sigma->0) = -446.93544407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.7923348E+00 (-0.1051335E+01)
number of electron 325.9999889 magnetization
augmentation part 9.4287515 magnetization
Broyden mixing:
rms(total) = 0.55627E+00 rms(broyden)= 0.55157E+00
rms(prec ) = 0.64253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.2279 0.9661 0.9661 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38522.09547979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.51787009
PAW double counting = 33045.74320597 -32376.25778158
entropy T*S EENTRO = -0.00866252
eigenvalues EBANDS = -2631.39488141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14174317 eV
energy without entropy = -446.13308065 energy(sigma->0) = -446.13885566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1380753E-01 (-0.8933992E-01)
number of electron 325.9999875 magnetization
augmentation part 9.0777930 magnetization
Broyden mixing:
rms(total) = 0.64242E+00 rms(broyden)= 0.63772E+00
rms(prec ) = 0.72528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.2781 1.0484 1.0484 0.6681 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38552.19551990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58018166
PAW double counting = 35157.35594621 -34488.12103558
entropy T*S EENTRO = 0.02167203
eigenvalues EBANDS = -2604.15078120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15555070 eV
energy without entropy = -446.17722273 energy(sigma->0) = -446.16277471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5379942E+00 (-0.2401843E+00)
number of electron 325.9999884 magnetization
augmentation part 9.2174492 magnetization
Broyden mixing:
rms(total) = 0.10306E+00 rms(broyden)= 0.96134E-01
rms(prec ) = 0.10767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
2.2987 1.3332 0.9167 0.9167 0.6416 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.92324998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83025489
PAW double counting = 35168.83776335 -34499.50560788
entropy T*S EENTRO = -0.07590313
eigenvalues EBANDS = -2599.13479985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61755652 eV
energy without entropy = -445.54165339 energy(sigma->0) = -445.59225548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2987137E-01 (-0.1996692E-01)
number of electron 325.9999882 magnetization
augmentation part 9.2008060 magnetization
Broyden mixing:
rms(total) = 0.99395E-01 rms(broyden)= 0.99366E-01
rms(prec ) = 0.10713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
2.2534 1.5150 0.7307 0.7307 0.8475 0.7552 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.54201977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91837053
PAW double counting = 35084.65359980 -34415.25038098
entropy T*S EENTRO = -0.07123648
eigenvalues EBANDS = -2600.70974707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64742789 eV
energy without entropy = -445.57619141 energy(sigma->0) = -445.62368240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7314956E-02 (-0.8651454E-02)
number of electron 325.9999884 magnetization
augmentation part 9.2519808 magnetization
Broyden mixing:
rms(total) = 0.12026E+00 rms(broyden)= 0.11952E+00
rms(prec ) = 0.13646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.2144 2.2144 0.9618 0.9618 0.8029 0.8029 0.5922 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.05300182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93034896
PAW double counting = 34982.13396579 -34312.70150733
entropy T*S EENTRO = -0.07809932
eigenvalues EBANDS = -2600.24043520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65474285 eV
energy without entropy = -445.57664353 energy(sigma->0) = -445.62870974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1052186E-01 (-0.1597704E-01)
number of electron 325.9999881 magnetization
augmentation part 9.1729648 magnetization
Broyden mixing:
rms(total) = 0.16363E+00 rms(broyden)= 0.16241E+00
rms(prec ) = 0.18587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.7950 2.5800 0.9936 0.9775 0.9775 0.7338 0.7338 0.3329 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.09632083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03789519
PAW double counting = 34900.57211179 -34231.13404276
entropy T*S EENTRO = -0.05433866
eigenvalues EBANDS = -2600.34455552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66526470 eV
energy without entropy = -445.61092605 energy(sigma->0) = -445.64715182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.6883073E-02 (-0.1588367E-01)
number of electron 325.9999884 magnetization
augmentation part 9.2621498 magnetization
Broyden mixing:
rms(total) = 0.10915E+00 rms(broyden)= 0.10753E+00
rms(prec ) = 0.12510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
2.7162 2.4142 1.1518 0.9096 0.9096 0.7894 0.6938 0.6938 0.4886 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.85484673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02880555
PAW double counting = 34755.10788193 -34085.60676579
entropy T*S EENTRO = -0.07829214
eigenvalues EBANDS = -2600.60915052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65838163 eV
energy without entropy = -445.58008948 energy(sigma->0) = -445.63228425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3619152E-02 (-0.3303525E-02)
number of electron 325.9999882 magnetization
augmentation part 9.2191804 magnetization
Broyden mixing:
rms(total) = 0.40542E-01 rms(broyden)= 0.39551E-01
rms(prec ) = 0.45577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.7605 2.2675 1.6644 0.9158 0.9158 0.7770 0.7770 0.8045 0.5741 0.3301
0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.30008484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08748771
PAW double counting = 34793.83878441 -34124.35606538
entropy T*S EENTRO = -0.07174895
eigenvalues EBANDS = -2600.20712151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65476248 eV
energy without entropy = -445.58301353 energy(sigma->0) = -445.63084616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1810662E-02 (-0.2172355E-03)
number of electron 325.9999883 magnetization
augmentation part 9.2227946 magnetization
Broyden mixing:
rms(total) = 0.18360E-01 rms(broyden)= 0.18360E-01
rms(prec ) = 0.21452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.9115 2.1523 2.1523 1.1063 0.9596 0.9596 0.7737 0.7737 0.6290 0.6290
0.3310 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.70158017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11559706
PAW double counting = 34806.82091990 -34137.34481134
entropy T*S EENTRO = -0.07408691
eigenvalues EBANDS = -2599.82659777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65657314 eV
energy without entropy = -445.58248623 energy(sigma->0) = -445.63187750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2811548E-02 (-0.1605995E-03)
number of electron 325.9999883 magnetization
augmentation part 9.2340352 magnetization
Broyden mixing:
rms(total) = 0.20941E-01 rms(broyden)= 0.20715E-01
rms(prec ) = 0.24473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.6448 2.6448 2.5976 0.8937 0.8937 1.0199 1.0199 0.7393 0.7393 0.7533
0.6218 0.3309 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.58140041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12017714
PAW double counting = 34799.82227187 -34130.34129094
entropy T*S EENTRO = -0.07659756
eigenvalues EBANDS = -2599.95653087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65938469 eV
energy without entropy = -445.58278713 energy(sigma->0) = -445.63385217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1635103E-02 (-0.3913719E-04)
number of electron 325.9999883 magnetization
augmentation part 9.2326007 magnetization
Broyden mixing:
rms(total) = 0.16738E-01 rms(broyden)= 0.16737E-01
rms(prec ) = 0.19483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
3.3324 2.4671 2.4671 1.3717 0.9931 0.9931 0.9060 0.9060 0.7356 0.7356
0.6625 0.6625 0.3309 0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.57414445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12818076
PAW double counting = 34811.77543701 -34142.30118943
entropy T*S EENTRO = -0.07635351
eigenvalues EBANDS = -2599.96693625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66101979 eV
energy without entropy = -445.58466628 energy(sigma->0) = -445.63556862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1584564E-02 (-0.5101856E-04)
number of electron 325.9999883 magnetization
augmentation part 9.2310331 magnetization
Broyden mixing:
rms(total) = 0.11222E-01 rms(broyden)= 0.11212E-01
rms(prec ) = 0.13036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
3.6761 2.3955 2.1253 1.7298 1.0025 1.0025 0.9130 0.9130 0.7613 0.7613
0.7997 0.3309 0.6201 0.6201 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.29977750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12472496
PAW double counting = 34797.99220835 -34128.51741413
entropy T*S EENTRO = -0.07586556
eigenvalues EBANDS = -2600.24046656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66260435 eV
energy without entropy = -445.58673879 energy(sigma->0) = -445.63731583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6257396E-03 (-0.2744424E-04)
number of electron 325.9999883 magnetization
augmentation part 9.2286788 magnetization
Broyden mixing:
rms(total) = 0.34733E-02 rms(broyden)= 0.32712E-02
rms(prec ) = 0.37511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
3.9263 2.4542 2.0619 2.0619 1.1099 1.1099 1.0450 0.9290 0.9290 0.7696
0.7696 0.3309 0.4454 0.6746 0.6746 0.6006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38556.13126562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12091311
PAW double counting = 34794.89404758 -34125.41714803
entropy T*S EENTRO = -0.07504529
eigenvalues EBANDS = -2600.40871793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66323009 eV
energy without entropy = -445.58818480 energy(sigma->0) = -445.63821500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8002580E-03 (-0.1817060E-04)
number of electron 325.9999883 magnetization
augmentation part 9.2293644 magnetization
Broyden mixing:
rms(total) = 0.21454E-02 rms(broyden)= 0.21437E-02
rms(prec ) = 0.24503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
5.0412 2.7795 2.3479 2.0460 1.1645 1.1645 1.0037 1.0037 0.9419 0.9419
0.7569 0.7569 0.3309 0.4453 0.6461 0.6461 0.5992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.99333884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11939691
PAW double counting = 34799.91688227 -34130.43874281
entropy T*S EENTRO = -0.07519936
eigenvalues EBANDS = -2600.54701459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66403035 eV
energy without entropy = -445.58883099 energy(sigma->0) = -445.63896390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4814292E-03 (-0.8473079E-05)
number of electron 325.9999883 magnetization
augmentation part 9.2304241 magnetization
Broyden mixing:
rms(total) = 0.49628E-02 rms(broyden)= 0.49491E-02
rms(prec ) = 0.57103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
6.1700 2.9932 2.3567 1.9997 1.4227 0.9949 0.9949 0.9525 0.9525 0.9319
0.9319 0.7663 0.7663 0.3309 0.4453 0.6555 0.6555 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.93404187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12007112
PAW double counting = 34803.10091785 -34133.62373441
entropy T*S EENTRO = -0.07550330
eigenvalues EBANDS = -2600.60620725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66451178 eV
energy without entropy = -445.58900848 energy(sigma->0) = -445.63934401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1531325E-03 (-0.4253779E-05)
number of electron 325.9999883 magnetization
augmentation part 9.2291801 magnetization
Broyden mixing:
rms(total) = 0.22048E-02 rms(broyden)= 0.21970E-02
rms(prec ) = 0.24947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
6.6777 3.1303 2.3444 2.2242 0.9580 0.9580 1.2199 1.2199 0.9731 0.9731
0.9497 0.9497 0.7656 0.7656 0.3309 0.4453 0.6596 0.6596 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.90501676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12095625
PAW double counting = 34804.47379202 -34134.99763315
entropy T*S EENTRO = -0.07529136
eigenvalues EBANDS = -2600.63545799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66466491 eV
energy without entropy = -445.58937355 energy(sigma->0) = -445.63956779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.8897543E-04 (-0.1234317E-05)
number of electron 325.9999883 magnetization
augmentation part 9.2282370 magnetization
Broyden mixing:
rms(total) = 0.12977E-02 rms(broyden)= 0.12590E-02
rms(prec ) = 0.14730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
6.9295 3.2751 2.2776 2.2776 1.7837 0.9496 0.9496 1.1519 1.1519 1.0056
1.0056 0.3309 0.7713 0.7713 0.7865 0.7865 0.4453 0.6545 0.6545 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.84431364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11928649
PAW double counting = 34804.12210846 -34134.64539191
entropy T*S EENTRO = -0.07504620
eigenvalues EBANDS = -2600.69538317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66475389 eV
energy without entropy = -445.58970769 energy(sigma->0) = -445.63973849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4848831E-04 (-0.4078662E-06)
number of electron 325.9999883 magnetization
augmentation part 9.2283966 magnetization
Broyden mixing:
rms(total) = 0.80180E-03 rms(broyden)= 0.80150E-03
rms(prec ) = 0.92999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
7.4199 2.8855 2.8855 2.4180 1.9566 0.9422 0.9422 1.0225 1.0225 1.0786
1.0786 1.0272 0.9186 0.9186 0.7675 0.7675 0.3309 0.4453 0.6588 0.6588
0.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.81379816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11847691
PAW double counting = 34803.24158458 -34133.76460446
entropy T*S EENTRO = -0.07508596
eigenvalues EBANDS = -2600.72536138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66480238 eV
energy without entropy = -445.58971642 energy(sigma->0) = -445.63977372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3269907E-04 (-0.2093523E-06)
number of electron 325.9999883 magnetization
augmentation part 9.2282739 magnetization
Broyden mixing:
rms(total) = 0.13971E-02 rms(broyden)= 0.13960E-02
rms(prec ) = 0.16086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
7.5891 3.2790 2.8486 2.5424 1.9067 1.4569 0.9519 0.9519 1.0775 1.0775
1.0264 1.0264 0.3309 0.7696 0.7696 0.8701 0.8701 0.8816 0.4453 0.6580
0.6580 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.78746848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11823329
PAW double counting = 34802.54615399 -34133.06882332
entropy T*S EENTRO = -0.07504479
eigenvalues EBANDS = -2600.75187185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66483508 eV
energy without entropy = -445.58979028 energy(sigma->0) = -445.63982014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1645066E-04 (-0.1330055E-06)
number of electron 325.9999883 magnetization
augmentation part 9.2287487 magnetization
Broyden mixing:
rms(total) = 0.17702E-03 rms(broyden)= 0.13426E-03
rms(prec ) = 0.15532E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
7.6196 3.1435 3.1435 2.5240 2.0325 1.3004 1.3004 0.9581 0.9581 1.1346
1.1346 0.9799 0.9799 0.3309 0.7683 0.7683 0.8679 0.8679 0.4453 0.8124
0.6608 0.6608 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.77194172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11779080
PAW double counting = 34802.36287297 -34132.88540681
entropy T*S EENTRO = -0.07515335
eigenvalues EBANDS = -2600.76699950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66485153 eV
energy without entropy = -445.58969818 energy(sigma->0) = -445.63980041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8385054E-05 (-0.7392374E-07)
number of electron 325.9999883 magnetization
augmentation part 9.2287487 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.47211187
-Hartree energ DENC = -38555.77002872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11820645
PAW double counting = 34802.41042185 -34132.93310700
entropy T*S EENTRO = -0.07518309
eigenvalues EBANDS = -2600.76915548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66485991 eV
energy without entropy = -445.58967682 energy(sigma->0) = -445.63979888
--------------------------------------------------------------------------------------------------------
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 -89.8818 2 -89.8984 3 -89.8770 4 -89.8722 5 -90.0334
6 -90.0393 7 -89.7539 8 -90.2295 9 -89.7635 10 -90.2216
11 -89.9705 12 -89.8541 13 -89.8890 14 -89.8791 15 -89.9705
16 -90.1059 17 -90.1090 18 -89.8728 19 -90.2144 20 -89.9270
21 -90.2299 22 -89.8818 23 -89.9231 24 -89.8827 25 -89.8676
26 -90.0178 27 -90.0567 28 -89.7465 29 -90.2352 30 -89.7728
31 -90.2241 32 -89.8628 33 -89.8955 34 -89.8627 35 -89.9335
36 -90.0866 37 -90.2120 38 -89.8961 39 -90.2154 40 -89.9158
41 -90.2252 42 -90.1919 43 -76.2839 44 -76.7897 45 -77.0069
46 -77.0037 47 -76.7478 48 -76.3894 49 -77.0054 50 -77.0128
51 -76.4274 52 -76.7844 53 -76.9975 54 -77.0031 55 -76.8056
56 -76.5689 57 -77.0056 58 -76.9998 59 -39.9987 60 -40.3104
61 -40.3384 62 -39.8866 63 -39.6902 64 -40.3355 65 -40.3162
66 -40.0427 67 -39.9393 68 -40.3210 69 -40.3355 70 -39.9571
71 -40.3380 72 -40.3067 73 -37.1905 74 -68.3006 75 -80.4358
76 -79.6182 77 -80.3471 78 -79.8380 79 -77.6847 80 -79.6015
E-fermi : -0.9068 XC(G=0): -5.5303 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.3212 2.00000
3 -24.2699 2.00000
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160 -1.4764 2.00043
161 -1.0858 2.02106
162 -0.9615 1.44393
163 -0.9069 1.00028
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200 3.0582 -0.00000
201 3.1323 -0.00000
202 3.1506 -0.00000
203 3.1528 -0.00000
204 3.1725 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.3197 2.00000
3 -24.2708 2.00000
4 -23.5812 2.00000
5 -23.2341 2.00000
6 -21.7964 2.00000
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20 -20.5717 2.00000
21 -20.5044 2.00000
22 -20.3569 2.00000
23 -15.1444 2.00000
24 -11.8705 2.00000
25 -11.8562 2.00000
26 -11.2290 2.00000
27 -11.2161 2.00000
28 -10.9891 2.00000
29 -10.9768 2.00000
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31 -10.8477 2.00000
32 -10.7132 2.00000
33 -10.6711 2.00000
34 -10.5520 2.00000
35 -10.5351 2.00000
36 -10.3462 2.00000
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38 -10.3132 2.00000
39 -10.2933 2.00000
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43 -9.5916 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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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
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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 30034.88636-35764.96049 29598.48040 94.52022 68.77106 64.13055
Hartree 34429.07722-29394.49807 33521.05891 30.42650 64.45107 50.84450
E(xc) -1328.33378 -1329.91264 -1327.67191 0.31074 -0.12277 -0.11791
Local -68722.12843 60891.58074-67341.32113 -122.68421 -137.83006 -120.06155
n-local 890.76922 908.03335 908.44876 -0.87509 0.75283 3.50611
augment -22.63872 -20.35824 -24.11380 -0.35739 0.00762 0.77103
Kinetic 4567.20446 4546.70545 4504.77264 -2.56693 3.97250 -0.10088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6070184 -18.8532373 -15.7894816 -1.2261677 0.0022545 -1.0281493
in kB -5.0329438 -14.3615891 -12.0277512 -0.9340421 0.0017174 -0.7832001
external PRESSURE = -10.4740947 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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-.292E+02 -.121E+03 0.248E+02 0.340E+02 0.127E+03 -.253E+02 -.485E+01 -.618E+01 0.455E+00 0.704E-04 -.123E-02 -.234E-03
0.369E+02 -.825E+02 0.310E+02 -.420E+02 0.834E+02 -.354E+02 0.511E+01 -.890E+00 0.443E+01 -.275E-04 -.106E-02 -.715E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.834E+00 -.469E+01 -.837E-05 0.499E-03 -.429E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.309E-05 0.368E-03 0.658E-05
0.340E+02 -.850E+02 -.331E+02 -.390E+02 0.860E+02 0.376E+02 0.496E+01 -.101E+01 -.448E+01 0.450E-04 -.104E-02 -.359E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.854E+00 -.470E+01 0.608E-06 0.369E-03 0.229E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.849E+00 0.465E+01 -.491E-05 0.504E-03 0.825E-05
0.675E+00 -.625E+02 0.116E+01 -.584E+00 0.577E+02 -.144E+01 -.220E+00 0.580E+01 0.520E+00 -.112E-03 0.244E-02 0.102E-03
0.469E+02 -.574E+03 -.887E+02 -.533E+02 0.587E+03 0.898E+02 0.625E+01 -.121E+02 -.778E+00 -.123E-02 -.110E-02 -.197E-03
-.213E+03 -.809E+03 -.618E+02 0.257E+03 0.824E+03 0.536E+02 -.446E+02 -.149E+02 0.810E+01 0.712E-02 -.474E-02 0.367E-02
0.119E+03 -.829E+03 0.353E+03 -.135E+03 0.843E+03 -.393E+03 0.157E+02 -.134E+02 0.401E+02 -.400E-02 -.479E-02 -.569E-02
0.425E+02 -.802E+03 -.329E+03 -.538E+02 0.817E+03 0.373E+03 0.113E+02 -.156E+02 -.437E+02 0.308E-02 -.494E-02 0.902E-02
0.198E+03 -.746E+03 -.282E+02 -.224E+03 0.755E+03 0.373E+02 0.259E+02 -.944E+01 -.905E+01 -.800E-02 -.708E-02 -.346E-02
0.168E+02 -.826E+03 -.315E+02 -.185E+02 0.869E+03 0.354E+02 0.183E+01 -.438E+02 -.398E+01 -.428E-03 0.884E-02 0.656E-03
-.249E+03 -.761E+03 0.247E+03 0.281E+03 0.770E+03 -.259E+03 -.321E+02 -.944E+01 0.109E+02 0.474E-02 -.671E-02 -.139E-01
-----------------------------------------------------------------------------------------------
-.717E+02 0.661E+02 0.371E+02 0.227E-12 -.182E-11 0.000E+00 0.718E+02 -.660E+02 -.370E+02 0.672E-03 -.104E+00 -.981E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50843 7.79490 0.67861 0.002042 -0.005244 0.012587
6.51265 9.75670 4.81593 0.008901 -0.007249 0.000391
0.76038 7.78783 2.08750 0.002315 0.002410 -0.004567
0.76009 9.71342 3.44216 0.010765 -0.008458 0.008300
6.57899 13.73244 4.75336 0.030415 0.034700 -0.009074
0.79737 13.62222 3.31658 0.056720 0.040102 0.063882
6.49754 11.62175 0.71870 0.053272 -0.012236 -0.001819
6.48017 5.82078 4.79220 0.000110 -0.006628 -0.000846
0.76237 11.61627 2.08715 0.028729 0.010775 0.043225
0.73107 5.80187 3.39977 -0.000308 -0.005536 0.000700
2.68214 16.75878 5.60972 -0.211777 0.158268 0.121933
6.51215 7.80219 6.12254 -0.000320 0.002848 0.009296
6.50997 9.73657 10.17708 0.000730 -0.018273 -0.012466
0.76259 7.83140 7.52627 0.005184 0.010680 -0.013048
0.76809 9.81852 8.81172 0.011622 0.031518 -0.014192
6.52600 13.60563 10.30261 -0.015330 -0.002511 0.001455
0.78232 13.74142 8.90727 -0.004888 -0.249042 0.110135
6.52046 11.75901 6.07230 0.004196 -0.031456 0.054438
6.48029 5.80236 10.21509 -0.001394 -0.007639 0.000064
0.77092 11.80652 7.48919 0.000837 0.046087 -0.000828
0.73393 5.83092 8.83125 0.001070 -0.008613 0.006262
2.67681 7.79515 0.67987 -0.000465 0.003524 0.009031
2.68062 9.75293 4.80617 -0.011535 0.086417 0.037225
4.59316 7.79973 2.08718 -0.001016 -0.007990 -0.010661
4.60122 9.72197 3.44829 -0.013858 0.001807 0.003888
2.71305 13.73979 4.72359 0.013969 -0.499655 -0.343222
4.64901 13.68879 3.36501 0.033441 -0.028005 -0.011046
2.70591 11.62139 0.74000 -0.020369 -0.031073 0.004531
2.64635 5.81366 4.79014 0.002645 0.006635 -0.001331
4.61437 11.65882 2.14306 -0.004686 -0.019093 -0.026708
4.56386 5.81306 3.40163 0.002057 -0.009530 0.000664
2.67396 7.79706 6.11980 0.002971 0.039499 -0.001309
2.68780 9.74164 10.18457 0.000577 -0.012842 -0.016197
4.59214 7.81405 7.51658 0.001257 -0.001792 -0.007921
4.59839 9.79094 8.80263 -0.007652 -0.008083 0.020183
2.69839 13.59951 10.32376 0.014597 -0.017180 0.014782
4.59970 13.69457 8.89702 0.004056 0.010679 -0.011324
2.69037 11.76210 6.07905 0.003824 0.086913 -0.015176
2.64975 5.80240 10.21660 0.003014 -0.008267 -0.001372
4.60746 11.76956 7.49278 -0.027876 0.017749 -0.018578
4.56445 5.82099 8.82875 -0.000939 -0.008563 0.001875
4.54961 16.75476 8.07674 -0.041289 -0.085900 0.182604
2.73358 15.09273 5.58450 -0.036623 -0.128431 0.423363
0.86408 14.92844 2.26724 -0.026478 0.000111 -0.036418
2.56412 4.50982 5.85768 0.004626 0.014466 0.001815
0.64591 4.49142 2.34026 0.004674 0.004108 -0.000726
2.78808 14.92261 0.50435 -0.011957 -0.011747 0.031986
0.88564 15.28290 8.45671 -0.071663 0.628113 -0.656995
2.56344 4.49735 0.44511 0.004877 0.006980 0.000561
0.64881 4.54927 7.73777 0.003453 0.005437 -0.000982
6.64823 14.98844 5.81222 0.123907 0.002038 0.003522
4.71425 14.97387 2.29283 0.011919 -0.005639 -0.061953
6.39386 4.51906 5.86198 0.003366 0.003591 -0.000961
4.48095 4.50431 2.33997 0.002519 0.002495 -0.003721
6.60171 14.93865 0.47398 -0.024944 0.012181 0.057966
4.57665 15.09845 8.06772 -0.033426 0.087933 0.002613
6.39549 4.49740 0.44345 0.004389 0.005405 -0.000332
4.47884 4.53325 7.74223 0.005364 0.004480 -0.000260
0.09712 15.04506 1.62152 -0.001213 -0.003306 -0.002564
7.15380 4.43740 6.51483 -0.000760 -0.003613 -0.002163
1.40470 4.40203 1.68861 -0.001654 -0.002870 0.001031
2.01824 15.04210 1.15297 0.020176 0.019677 -0.005030
0.70172 15.83849 7.64283 0.272563 -0.310755 0.412215
7.15410 4.40618 1.09531 -0.002125 -0.003172 -0.003405
1.41169 4.45362 7.09010 -0.001365 -0.002371 0.000508
7.27302 15.74830 5.72904 -0.090653 0.021594 -0.073887
3.94369 15.06767 1.64378 0.005955 0.022761 0.033167
3.32317 4.42428 6.51068 0.000909 0.000737 -0.002687
5.23920 4.41310 1.68784 -0.001293 -0.001732 0.001664
5.84680 15.05164 1.13941 -0.010434 0.024921 -0.003525
3.32234 4.40932 1.09693 -0.002640 -0.003023 -0.002410
5.24022 4.44495 7.09164 -0.000893 -0.005469 0.001407
3.37473 19.01140 7.06896 -0.128925 1.004697 0.243580
3.38324 17.41266 7.05027 -0.161032 0.323752 0.250964
6.05564 17.20485 7.80459 -0.095768 0.056823 -0.085926
2.10215 17.20541 4.17417 -0.156997 0.281092 -0.219496
4.19614 17.21705 9.56070 0.052403 -0.066047 0.218172
1.06872 16.84233 6.26900 0.099848 -0.239056 0.011432
3.33639 20.01808 7.15579 0.065436 -0.919241 -0.136488
4.27533 17.10824 5.10757 0.238846 -0.316671 -0.581804
-----------------------------------------------------------------------------------
total drift: 0.058375 -0.017517 0.094294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6648599109 eV
energy without entropy= -445.5896768215 energy(sigma->0) = -445.63979888
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.169 1.793
6 0.712 0.918 0.152 1.783
7 0.726 0.941 0.060 1.727
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.596 0.908 0.479 1.983
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.060 1.701
16 0.717 0.913 0.153 1.783
17 0.707 0.914 0.186 1.807
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.927 0.190 1.821
27 0.714 0.913 0.153 1.780
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.784
37 0.706 0.909 0.174 1.789
38 0.727 0.913 0.054 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.955 0.486 2.071
43 1.238 2.981 0.005 4.224
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.239 2.955 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.009 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.968 0.005 4.210
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 0.135 0.006 0.000 0.141
63 0.134 0.005 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.124 0.006 0.000 0.131
74 1.017 2.064 0.007 3.088
75 1.474 3.749 0.006 5.229
76 1.473 3.756 0.005 5.234
77 1.474 3.750 0.006 5.230
78 1.471 3.741 0.003 5.215
79 1.472 3.729 0.006 5.207
80 1.481 3.710 0.004 5.195
--------------------------------------------------
tot 61.79 110.39 5.07 177.25
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 787.653
User time (sec): 786.002
System time (sec): 1.652
Elapsed time (sec): 787.700
Maximum memory used (kb): 1574236.
Average memory used (kb): N/A
Minor page faults: 181175
Major page faults: 0
Voluntary context switches: 8621