iterations/neb0_image06_iter23_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 13:16:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.37 18 2.39
6 0.103 0.537 0.306- 44 1.68 5 2.35 9 2.35 26 2.36
7 0.847 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.323 0.658 0.522- 76 1.59 43 1.63 78 1.66 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 37 2.34 17 2.35 7 2.36
17 0.100 0.543 0.825- 48 1.63 16 2.35 36 2.36 20 2.45
18 0.851 0.464 0.562- 20 2.36 2 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.36 38 2.37 15 2.38 17 2.45
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.540 0.433- 43 1.67 6 2.36 27 2.36 38 2.40
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.353 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 0.460 0.197- 25 2.33 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.950- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.599 0.540 0.825- 56 1.67 36 2.34 16 2.34 40 2.39
38 0.351 0.463 0.563- 20 2.37 40 2.37 23 2.37 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.659 0.743- 77 1.60 75 1.60 56 1.62 74 1.76
43 0.357 0.595 0.518- 11 1.63 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 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 1.68
48 0.128 0.602 0.771- 63 0.95 17 1.63
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 0.859 0.593 0.532- 66 0.98 5 1.66
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.595 0.743- 42 1.62 37 1.67
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 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.063 0.624 0.716- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.947 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.437 0.750 0.652- 79 0.98
74 0.465 0.685 0.630- 80 1.72 11 1.73 42 1.76
75 0.801 0.679 0.719- 42 1.60
76 0.315 0.676 0.382- 11 1.59
77 0.546 0.681 0.875- 42 1.60
78 0.122 0.668 0.574- 11 1.66
79 0.433 0.788 0.664- 73 0.98
80 0.583 0.709 0.507- 74 1.72
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)
0.848956490 0.307547400 0.062965030
0.849488870 0.385213160 0.444496160
0.098852260 0.307298320 0.192476180
0.098838690 0.383423990 0.317592620
0.857951550 0.541823760 0.437141530
0.102747810 0.537467700 0.306455110
0.847379690 0.458913170 0.066442910
0.845299590 0.229658950 0.442012840
0.099341710 0.458490490 0.191796820
0.095121370 0.228898290 0.314004540
0.323139920 0.658174270 0.522097540
0.849358110 0.307937650 0.564965290
0.849296470 0.384272700 0.939228050
0.099085440 0.308791860 0.694044000
0.099979410 0.387059150 0.812727650
0.849086030 0.537158310 0.948755590
0.099743700 0.542618430 0.824739950
0.850819030 0.464054840 0.561608410
0.845366830 0.228885910 0.942478240
0.099767570 0.464976200 0.690557270
0.095462240 0.229953980 0.814997810
0.348994250 0.307536130 0.063079970
0.349528510 0.384821970 0.443624540
0.599018360 0.307713370 0.192474730
0.600028700 0.383750680 0.318049370
0.352940200 0.539845680 0.432719310
0.607147170 0.539530560 0.310056900
0.352555850 0.458854340 0.067996820
0.345155380 0.229380840 0.441821880
0.601164860 0.459862370 0.196635180
0.595277150 0.229222690 0.314082320
0.348662770 0.307669930 0.564872550
0.350300450 0.384347010 0.939794920
0.598965380 0.308263870 0.693274370
0.599693320 0.386345770 0.812141810
0.350586460 0.536909660 0.950498220
0.598702120 0.539692740 0.825218030
0.350715580 0.463332050 0.562945470
0.345384140 0.228885470 0.942642990
0.601070670 0.464738020 0.691260640
0.595308430 0.229613680 0.814916040
0.605247490 0.659383830 0.743094800
0.356856790 0.594843070 0.517581530
0.111936000 0.589800090 0.210799160
0.334309120 0.177960880 0.540722460
0.083990960 0.177155980 0.215985830
0.363494150 0.589077630 0.046350910
0.128165100 0.602250680 0.770894610
0.334149210 0.177286480 0.041057780
0.084347880 0.179200640 0.714237150
0.858827880 0.593182650 0.532240290
0.613678380 0.591037060 0.212016040
0.834097730 0.178310100 0.541096980
0.584386080 0.177530500 0.215916800
0.862441440 0.589740660 0.043758730
0.592548070 0.595375870 0.742992490
0.834257300 0.177308340 0.040940680
0.584177230 0.178722860 0.714544500
0.012754350 0.593624120 0.150169220
0.933330230 0.175105830 0.601323770
0.183050500 0.173704440 0.155839730
0.263064130 0.593606770 0.105669510
0.063116950 0.624065110 0.715750530
0.933270840 0.173845010 0.101136060
0.183870780 0.175605440 0.654377620
0.946805090 0.620904520 0.525589530
0.514257100 0.594201270 0.150912620
0.433395370 0.174658350 0.600998000
0.683373600 0.174017430 0.155725310
0.763469590 0.593758040 0.104286330
0.433232120 0.173902540 0.101205870
0.683568950 0.175363950 0.654480990
0.436645810 0.750108600 0.651936300
0.464775760 0.684947270 0.629536150
0.801339360 0.679062580 0.719352040
0.315072400 0.676344380 0.381784530
0.545538560 0.681166180 0.875433600
0.122149480 0.668186080 0.573933870
0.433464660 0.788304010 0.663891680
0.583303740 0.708849690 0.506997780
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)
0.84895649 0.30754740 0.06296503
0.84948887 0.38521316 0.44449616
0.09885226 0.30729832 0.19247618
0.09883869 0.38342399 0.31759262
0.85795155 0.54182376 0.43714153
0.10274781 0.53746770 0.30645511
0.84737969 0.45891317 0.06644291
0.84529959 0.22965895 0.44201284
0.09934171 0.45849049 0.19179682
0.09512137 0.22889829 0.31400454
0.32313992 0.65817427 0.52209754
0.84935811 0.30793765 0.56496529
0.84929647 0.38427270 0.93922805
0.09908544 0.30879186 0.69404400
0.09997941 0.38705915 0.81272765
0.84908603 0.53715831 0.94875559
0.09974370 0.54261843 0.82473995
0.85081903 0.46405484 0.56160841
0.84536683 0.22888591 0.94247824
0.09976757 0.46497620 0.69055727
0.09546224 0.22995398 0.81499781
0.34899425 0.30753613 0.06307997
0.34952851 0.38482197 0.44362454
0.59901836 0.30771337 0.19247473
0.60002870 0.38375068 0.31804937
0.35294020 0.53984568 0.43271931
0.60714717 0.53953056 0.31005690
0.35255585 0.45885434 0.06799682
0.34515538 0.22938084 0.44182188
0.60116486 0.45986237 0.19663518
0.59527715 0.22922269 0.31408232
0.34866277 0.30766993 0.56487255
0.35030045 0.38434701 0.93979492
0.59896538 0.30826387 0.69327437
0.59969332 0.38634577 0.81214181
0.35058646 0.53690966 0.95049822
0.59870212 0.53969274 0.82521803
0.35071558 0.46333205 0.56294547
0.34538414 0.22888547 0.94264299
0.60107067 0.46473802 0.69126064
0.59530843 0.22961368 0.81491604
0.60524749 0.65938383 0.74309480
0.35685679 0.59484307 0.51758153
0.11193600 0.58980009 0.21079916
0.33430912 0.17796088 0.54072246
0.08399096 0.17715598 0.21598583
0.36349415 0.58907763 0.04635091
0.12816510 0.60225068 0.77089461
0.33414921 0.17728648 0.04105778
0.08434788 0.17920064 0.71423715
0.85882788 0.59318265 0.53224029
0.61367838 0.59103706 0.21201604
0.83409773 0.17831010 0.54109698
0.58438608 0.17753050 0.21591680
0.86244144 0.58974066 0.04375873
0.59254807 0.59537587 0.74299249
0.83425730 0.17730834 0.04094068
0.58417723 0.17872286 0.71454450
0.01275435 0.59362412 0.15016922
0.93333023 0.17510583 0.60132377
0.18305050 0.17370444 0.15583973
0.26306413 0.59360677 0.10566951
0.06311695 0.62406511 0.71575053
0.93327084 0.17384501 0.10113606
0.18387078 0.17560544 0.65437762
0.94680509 0.62090452 0.52558953
0.51425710 0.59420127 0.15091262
0.43339537 0.17465835 0.60099800
0.68337360 0.17401743 0.15572531
0.76346959 0.59375804 0.10428633
0.43323212 0.17390254 0.10120587
0.68356895 0.17536395 0.65448099
0.43664581 0.75010860 0.65193630
0.46477576 0.68494727 0.62953615
0.80133936 0.67906258 0.71935204
0.31507240 0.67634438 0.38178453
0.54553856 0.68116618 0.87543360
0.12214948 0.66818608 0.57393387
0.43346466 0.78830401 0.66389168
0.58330374 0.70884969 0.50699778
position of ions in cartesian coordinates (Angst):
6.50563848 7.78900696 0.68236840
6.50971816 9.75598553 4.81712045
0.75751475 7.78269871 2.08591441
0.75741077 9.71067266 3.44183380
6.57456852 13.72233691 4.73741642
0.78736674 13.61201446 3.32113371
6.49355530 11.62252673 0.72005909
6.47761529 5.81638850 4.79020807
0.76126546 11.61182185 2.07855201
0.72892457 5.79712387 3.40294884
2.47625352 16.66905320 5.65810679
6.50871613 7.79889051 6.12267574
6.50824378 9.73216725 10.17865858
0.75930164 7.82052440 7.52153528
0.76615222 9.80273744 8.80774085
6.50663116 13.60417879 10.28191101
0.76434595 13.74246288 8.93792127
6.51991131 11.75274569 6.08629636
6.47813055 5.79681033 10.21388173
0.76452887 11.77608024 7.48374868
0.73153669 5.82386049 8.83234317
2.67437784 7.78872154 0.68361404
2.67847192 9.74607818 4.80767448
4.59033759 7.79321035 2.08589869
4.59807993 9.71894647 3.44678372
2.70461605 13.67223966 4.68949167
4.65262948 13.66425887 3.36016724
2.70167073 11.62103679 0.73689922
2.64496019 5.80934503 4.78813859
4.60678644 11.64656636 2.13098657
4.56166833 5.80533969 3.40379176
2.67183767 7.79211018 6.12167069
2.68438738 9.73404924 10.18480189
4.58993160 7.80715242 7.51319460
4.59550988 9.78467024 8.80139195
2.68657910 13.59788143 10.30079634
4.58791422 13.66836627 8.94310235
2.68756856 11.73444016 6.10078642
2.64671320 5.79679919 10.21566717
4.60606465 11.77004804 7.49137128
4.56190803 5.81524198 8.83145700
4.63807204 16.69968676 8.05311155
2.73462927 15.06511456 5.60916561
0.85777676 14.93739504 2.28448530
2.56184422 4.50707284 5.85994989
0.64363113 4.48668778 2.34069460
2.78549202 14.91909787 0.50231686
0.98214198 15.25272117 8.35438532
2.56061881 4.48999285 0.44495384
0.64636624 4.53847125 7.74037370
6.58128393 15.02306243 5.76802641
4.70267879 14.96872279 2.29767295
6.39177431 4.51591725 5.86400866
4.47820897 4.49617295 2.33994650
6.60897500 14.93588990 0.47422473
4.54075512 15.07860836 8.05200279
6.39299712 4.49054648 0.44368479
4.47660853 4.52637090 7.74370453
0.09773786 15.03424319 1.62742288
7.15220289 4.43476527 6.51670204
1.40273429 4.39927339 1.68887567
2.01588673 15.03380378 1.14516795
0.48367150 15.80519779 7.75677459
7.15174777 4.40283349 1.09603778
1.40902017 4.44741849 7.09166041
7.25546209 15.72515205 5.69595039
3.94080358 15.04886020 1.63547930
3.32115206 4.42343230 6.51317159
5.23676023 4.40720024 1.68763567
5.85054382 15.03763487 1.13017807
3.31990106 4.40429051 1.09679433
5.23825722 4.44130247 7.09278065
3.34606051 18.99740043 7.06520319
3.56162313 17.34711155 6.82244694
6.14074365 17.19807471 7.79580509
2.41443131 17.12923304 4.13749822
4.18051654 17.25135091 9.48730154
0.93604368 16.92261430 6.21987057
3.32168304 19.96474502 7.19476675
4.46991489 17.95246902 5.49446676
--------------------------------------------------------------------------------------------------------
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 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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 2344
Maximum index for augmentation-charges 4216 (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) : 0.2091738E+04 (-0.1160933E+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 = 23342.68525845
-Hartree energ DENC = -37523.59322227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94542944
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00061965
eigenvalues EBANDS = -537.38757737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.73786078 eV
energy without entropy = 2091.73724113 energy(sigma->0) = 2091.73765423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231113E+04 (-0.2144137E+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 = 23342.68525845
-Hartree energ DENC = -37523.59322227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94542944
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00638910
eigenvalues EBANDS = -2768.50594528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.37473768 eV
energy without entropy = -139.38112679 energy(sigma->0) = -139.37686738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3221048E+03 (-0.3184239E+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 = 23342.68525845
-Hartree energ DENC = -37523.59322227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94542944
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00925065
eigenvalues EBANDS = -3090.59507252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.47950467 eV
energy without entropy = -461.47025402 energy(sigma->0) = -461.47642112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1341678E+02 (-0.1320409E+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 = 23342.68525845
-Hartree energ DENC = -37523.59322227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94542944
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01767249
eigenvalues EBANDS = -3104.00343140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.89628539 eV
energy without entropy = -474.87861290 energy(sigma->0) = -474.89039456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4707494E+00 (-0.4700747E+00)
number of electron 325.9999841 magnetization
augmentation part 12.2519585 magnetization
Broyden mixing:
rms(total) = 0.42939E+01 rms(broyden)= 0.42906E+01
rms(prec ) = 0.44957E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -37523.59322227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94542944
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01300317
eigenvalues EBANDS = -3104.47885017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36703484 eV
energy without entropy = -475.35403167 energy(sigma->0) = -475.36270045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2464749E+02 (-0.2177367E+02)
number of electron 325.9999869 magnetization
augmentation part 8.8117421 magnetization
Broyden mixing:
rms(total) = 0.31671E+01 rms(broyden)= 0.31646E+01
rms(prec ) = 0.33710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
0.7289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -37931.79569412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57238981
PAW double counting = 19865.46266850 -19196.65807698
entropy T*S EENTRO = 0.00445733
eigenvalues EBANDS = -2691.87242300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.71954581 eV
energy without entropy = -450.72400314 energy(sigma->0) = -450.72103159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3051469E+01 (-0.7153212E+01)
number of electron 325.9999852 magnetization
augmentation part 9.3898960 magnetization
Broyden mixing:
rms(total) = 0.17852E+01 rms(broyden)= 0.17829E+01
rms(prec ) = 0.19189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
1.2156 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -37949.67272084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.65225357
PAW double counting = 24997.81943408 -24328.06822993
entropy T*S EENTRO = -0.00390688
eigenvalues EBANDS = -2672.96203914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.66807649 eV
energy without entropy = -447.66416961 energy(sigma->0) = -447.66677420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1531226E+01 (-0.1836782E+01)
number of electron 325.9999842 magnetization
augmentation part 9.0766852 magnetization
Broyden mixing:
rms(total) = 0.10108E+01 rms(broyden)= 0.10064E+01
rms(prec ) = 0.10471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
1.4092 1.0238 0.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -37995.76561687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81860664
PAW double counting = 30002.70871011 -29333.34274877
entropy T*S EENTRO = 0.00359114
eigenvalues EBANDS = -2629.12652543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13685053 eV
energy without entropy = -446.14044167 energy(sigma->0) = -446.13804757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6122404E+00 (-0.6055900E+00)
number of electron 325.9999843 magnetization
augmentation part 8.9944777 magnetization
Broyden mixing:
rms(total) = 0.69566E+00 rms(broyden)= 0.69427E+00
rms(prec ) = 0.72691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
1.5835 0.5033 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38013.58286208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14868066
PAW double counting = 32911.91291454 -32242.75351012
entropy T*S EENTRO = 0.00325204
eigenvalues EBANDS = -2612.82021780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52461011 eV
energy without entropy = -445.52786215 energy(sigma->0) = -445.52569412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4238556E+00 (-0.1333486E+00)
number of electron 325.9999842 magnetization
augmentation part 9.1524666 magnetization
Broyden mixing:
rms(total) = 0.34015E+00 rms(broyden)= 0.33972E+00
rms(prec ) = 0.37006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.0622 1.1714 1.1714 0.4912 0.6038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38023.88710891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.19927346
PAW double counting = 33812.96734937 -33143.39499557
entropy T*S EENTRO = 0.01406425
eigenvalues EBANDS = -2603.56646976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10075451 eV
energy without entropy = -445.11481876 energy(sigma->0) = -445.10544260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2501895E-01 (-0.2250130E+00)
number of electron 325.9999846 magnetization
augmentation part 9.3006600 magnetization
Broyden mixing:
rms(total) = 0.38610E+00 rms(broyden)= 0.38392E+00
rms(prec ) = 0.42119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
2.2523 1.0587 1.0587 0.9253 0.4684 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38041.91059787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69486411
PAW double counting = 34548.22495381 -33878.55256835
entropy T*S EENTRO = -0.05246137
eigenvalues EBANDS = -2587.04705854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07573556 eV
energy without entropy = -445.02327419 energy(sigma->0) = -445.05824844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.9542902E-01 (-0.9012884E-01)
number of electron 325.9999842 magnetization
augmentation part 9.1295643 magnetization
Broyden mixing:
rms(total) = 0.16506E+00 rms(broyden)= 0.16201E+00
rms(prec ) = 0.18325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.4397 1.5031 0.9942 0.9942 0.6649 0.5343 0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38042.79957988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07489438
PAW double counting = 34776.99290359 -34107.42906090
entropy T*S EENTRO = 0.00339733
eigenvalues EBANDS = -2586.38999371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98030654 eV
energy without entropy = -444.98370387 energy(sigma->0) = -444.98143898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1092215E-01 (-0.9910837E-02)
number of electron 325.9999844 magnetization
augmentation part 9.1684692 magnetization
Broyden mixing:
rms(total) = 0.48233E-01 rms(broyden)= 0.47700E-01
rms(prec ) = 0.54154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.3096 2.3096 1.0225 1.0225 0.6864 0.6864 0.5404 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38047.24674312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38377330
PAW double counting = 34811.39907981 -34141.78809164
entropy T*S EENTRO = -0.02919808
eigenvalues EBANDS = -2582.25533731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96938439 eV
energy without entropy = -444.94018631 energy(sigma->0) = -444.95965170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1399927E-01 (-0.3002061E-02)
number of electron 325.9999843 magnetization
augmentation part 9.1369258 magnetization
Broyden mixing:
rms(total) = 0.11488E+00 rms(broyden)= 0.11458E+00
rms(prec ) = 0.12747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.4637 2.4637 0.9651 0.9651 0.8340 0.8340 0.7109 0.5709 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38048.51488609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47065029
PAW double counting = 34722.73485990 -34053.10162180
entropy T*S EENTRO = -0.01360184
eigenvalues EBANDS = -2581.12591677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98338367 eV
energy without entropy = -444.96978183 energy(sigma->0) = -444.97884972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.9870570E-02 (-0.1696272E-02)
number of electron 325.9999844 magnetization
augmentation part 9.1862537 magnetization
Broyden mixing:
rms(total) = 0.39239E-01 rms(broyden)= 0.37865E-01
rms(prec ) = 0.43903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
2.6023 2.6023 1.1338 1.1338 0.9076 0.9076 0.8170 0.6215 0.5223 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38050.00619056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49711233
PAW double counting = 34626.92911499 -33957.26004009
entropy T*S EENTRO = -0.02787198
eigenvalues EBANDS = -2579.67277044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97351310 eV
energy without entropy = -444.94564111 energy(sigma->0) = -444.96422244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2886893E-02 (-0.5776586E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1833792 magnetization
Broyden mixing:
rms(total) = 0.20946E-01 rms(broyden)= 0.20940E-01
rms(prec ) = 0.24319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
2.8155 2.4279 1.3474 1.3474 0.9029 0.9029 1.0350 0.7555 0.6237 0.5325
0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38050.45089575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53732642
PAW double counting = 34593.44238892 -33923.77785384
entropy T*S EENTRO = -0.02767769
eigenvalues EBANDS = -2579.26682071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97639999 eV
energy without entropy = -444.94872230 energy(sigma->0) = -444.96717409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1285003E-02 (-0.1297885E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1751647 magnetization
Broyden mixing:
rms(total) = 0.48165E-02 rms(broyden)= 0.45731E-02
rms(prec ) = 0.65249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.8790 2.4109 1.4807 1.4807 0.9011 0.9011 0.9687 0.9687 0.6532 0.6532
0.5295 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38050.50862864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55495186
PAW double counting = 34600.80481636 -33931.15093570
entropy T*S EENTRO = -0.02724012
eigenvalues EBANDS = -2579.21778141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97768499 eV
energy without entropy = -444.95044487 energy(sigma->0) = -444.96860495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1157802E-02 (-0.3466691E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1733941 magnetization
Broyden mixing:
rms(total) = 0.53170E-02 rms(broyden)= 0.52856E-02
rms(prec ) = 0.65992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
2.6350 2.5513 1.4911 1.4911 0.9429 0.9429 0.9926 0.9926 0.9945 0.8237
0.6373 0.5303 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38050.40861236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55398814
PAW double counting = 34596.86707670 -33927.21124334
entropy T*S EENTRO = -0.02720675
eigenvalues EBANDS = -2579.31997784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97884279 eV
energy without entropy = -444.95163605 energy(sigma->0) = -444.96977388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1055691E-02 (-0.1095160E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1743175 magnetization
Broyden mixing:
rms(total) = 0.30674E-02 rms(broyden)= 0.30664E-02
rms(prec ) = 0.43906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
3.4561 2.5729 1.9923 1.5206 1.5206 1.0667 1.0667 0.8887 0.8887 0.7686
0.7686 0.6344 0.5299 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38050.27130980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55144877
PAW double counting = 34593.24355127 -33923.58505727
entropy T*S EENTRO = -0.02729075
eigenvalues EBANDS = -2579.45837336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97989848 eV
energy without entropy = -444.95260774 energy(sigma->0) = -444.97080157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2230956E-02 (-0.4786168E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1771609 magnetization
Broyden mixing:
rms(total) = 0.72148E-02 rms(broyden)= 0.71906E-02
rms(prec ) = 0.80666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
3.2453 2.6451 2.0104 1.5689 1.5689 1.0442 1.0442 0.9016 0.9016 0.8703
0.8703 0.7051 0.6428 0.5303 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38050.18191193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55618049
PAW double counting = 34580.28722189 -33910.62596959
entropy T*S EENTRO = -0.02747926
eigenvalues EBANDS = -2579.55730369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98212944 eV
energy without entropy = -444.95465018 energy(sigma->0) = -444.97296969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2451127E-03 (-0.1100133E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1764961 magnetization
Broyden mixing:
rms(total) = 0.46395E-02 rms(broyden)= 0.46371E-02
rms(prec ) = 0.51814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
3.2594 2.7018 2.3269 1.4427 1.4427 1.0095 1.0095 1.0412 1.0412 0.8848
0.8848 0.4081 0.5303 0.6872 0.6872 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38050.05926436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55452418
PAW double counting = 34583.02660031 -33913.36576909
entropy T*S EENTRO = -0.02739715
eigenvalues EBANDS = -2579.67820110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98237455 eV
energy without entropy = -444.95497741 energy(sigma->0) = -444.97324217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3870454E-03 (-0.9328757E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1747508 magnetization
Broyden mixing:
rms(total) = 0.24580E-02 rms(broyden)= 0.24069E-02
rms(prec ) = 0.28078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
4.0021 2.6866 2.6866 1.5933 1.5933 1.2872 1.2872 0.9231 0.9231 0.9092
0.9092 0.4081 0.5301 0.8220 0.7687 0.6303 0.6544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38049.91733719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55490544
PAW double counting = 34588.00221323 -33918.34216540
entropy T*S EENTRO = -0.02721038
eigenvalues EBANDS = -2579.82029995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98276160 eV
energy without entropy = -444.95555122 energy(sigma->0) = -444.97369147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.4096864E-03 (-0.7175829E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1739165 magnetization
Broyden mixing:
rms(total) = 0.39647E-02 rms(broyden)= 0.39586E-02
rms(prec ) = 0.43994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
5.3910 2.7052 2.7052 1.8663 1.8663 1.2259 0.9764 0.9764 1.0476 1.0476
0.4081 0.8362 0.8362 0.5302 0.6407 0.7240 0.7947 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38049.79862680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55808271
PAW double counting = 34592.67496873 -33923.01674542
entropy T*S EENTRO = -0.02715485
eigenvalues EBANDS = -2579.94082831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98317129 eV
energy without entropy = -444.95601643 energy(sigma->0) = -444.97411967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1177071E-03 (-0.2210387E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1742715 magnetization
Broyden mixing:
rms(total) = 0.23583E-02 rms(broyden)= 0.23564E-02
rms(prec ) = 0.25783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
6.3848 2.6724 2.6724 1.9132 1.9132 1.2283 1.2283 1.2279 0.9770 0.9770
0.8597 0.8597 0.4081 0.8901 0.8901 0.5302 0.6367 0.7212 0.7212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38049.71134333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55826736
PAW double counting = 34592.23424726 -33922.57585436
entropy T*S EENTRO = -0.02722405
eigenvalues EBANDS = -2580.02851453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98328899 eV
energy without entropy = -444.95606494 energy(sigma->0) = -444.97421431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.3597600E-04 (-0.2436618E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1746961 magnetization
Broyden mixing:
rms(total) = 0.87136E-03 rms(broyden)= 0.86343E-03
rms(prec ) = 0.95350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
6.5970 2.6398 2.6398 1.9044 1.9044 1.0874 1.0874 1.2377 1.0636 1.0636
0.8527 0.8527 0.8378 0.8378 0.4081 0.5302 0.7487 0.7487 0.6404 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38049.64805241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55718323
PAW double counting = 34590.43941204 -33920.77991513
entropy T*S EENTRO = -0.02727946
eigenvalues EBANDS = -2580.09180588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98332497 eV
energy without entropy = -444.95604551 energy(sigma->0) = -444.97423182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4536127E-05 (-0.2268851E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1746961 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.68525845
-Hartree energ DENC = -38049.63528956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55677724
PAW double counting = 34590.36050256 -33920.70105548
entropy T*S EENTRO = -0.02728051
eigenvalues EBANDS = -2580.10411640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98332950 eV
energy without entropy = -444.95604899 energy(sigma->0) = -444.97423600
--------------------------------------------------------------------------------------------------------
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 -89.4847 2 -89.5195 3 -89.4857 4 -89.5044 5 -89.7254
6 -89.6892 7 -89.3751 8 -89.8405 9 -89.3850 10 -89.8335
11 -91.3999 12 -89.4617 13 -89.5019 14 -89.4769 15 -89.5636
16 -89.6359 17 -89.6957 18 -89.4731 19 -89.8269 20 -89.4951
21 -89.8378 22 -89.4828 23 -89.5450 24 -89.4859 25 -89.4900
26 -89.8630 27 -89.6807 28 -89.3436 29 -89.8446 30 -89.3743
31 -89.8355 32 -89.4690 33 -89.5048 34 -89.4686 35 -89.5466
36 -89.5908 37 -89.8587 38 -89.5211 39 -89.8266 40 -89.5353
41 -89.8381 42 -91.2125 43 -76.7311 44 -76.5426 45 -76.6406
46 -76.6412 47 -76.4474 48 -76.4522 49 -76.6407 50 -76.6430
51 -76.4717 52 -76.4928 53 -76.6345 54 -76.6404 55 -76.5316
56 -76.7832 57 -76.6416 58 -76.6360 59 -39.7597 60 -39.9468
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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
19.151 26.723 0.001 0.001 0.000 0.003 0.002 0.000
26.723 37.294 0.002 0.001 0.000 0.004 0.003 0.000
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0.000 0.000 -0.000 -0.000 7.998 -0.000 -0.000 14.924
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 29474.14272-35047.88107 28916.35789 139.19483 -35.28813 -6.00955
Hartree 33908.86505-28744.57547 32885.21920 62.75016 -9.06614 11.16974
E(xc) -1328.17256 -1329.26074 -1327.05758 0.29687 -0.07555 -0.07923
Local -67647.62289 59526.15944-66021.15104 -196.23780 32.16759 -14.97247
n-local 898.15272 904.68362 908.31700 1.15492 -2.14883 0.39317
augment -23.55490 -19.86272 -24.64486 -0.86651 1.15989 2.16526
Kinetic 4570.06783 4547.42975 4495.96511 -6.93726 12.48579 7.21521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5653872 -18.7505446 -22.4376342 -0.6447791 -0.7653785 -0.1178497
in kB -2.7159593 -14.2833622 -17.0920293 -0.4911651 -0.5830326 -0.0897729
external PRESSURE = -11.3637836 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)
-----------------------------------------------------------------------------------
6.50564 7.78901 0.68237 -0.000379 0.003415 0.000867
6.50972 9.75599 4.81712 -0.006470 0.001890 -0.036820
0.75751 7.78270 2.08591 0.000703 -0.000062 0.002526
0.75741 9.71067 3.44183 0.003122 0.003705 0.030186
6.57457 13.72234 4.73742 -0.106059 -0.250129 -0.133886
0.78737 13.61201 3.32113 0.040718 0.026987 0.114386
6.49356 11.62253 0.72006 0.070508 -0.029547 -0.030277
6.47762 5.81639 4.79021 0.001144 0.001080 0.001809
0.76127 11.61182 2.07855 0.008974 0.017416 -0.009597
0.72892 5.79712 3.40295 0.001137 0.004209 -0.003999
2.47625 16.66905 5.65811 -0.294491 -0.625642 0.154909
6.50872 7.79889 6.12268 -0.000544 -0.004291 0.004481
6.50824 9.73217 10.17866 0.001428 -0.016860 -0.037469
0.75930 7.82052 7.52154 0.002317 -0.013178 -0.011173
0.76615 9.80274 8.80774 -0.004643 0.000685 0.077748
6.50663 13.60418 10.28191 0.170430 0.036609 -0.003311
0.76435 13.74246 8.93792 0.066243 -0.621674 0.108098
6.51991 11.75275 6.08630 -0.000298 0.014749 0.015624
6.47813 5.79681 10.21388 -0.001991 0.004475 0.002935
0.76453 11.77608 7.48375 0.007478 0.324812 0.164197
0.73154 5.82386 8.83234 0.000182 -0.010126 0.005215
2.67438 7.78872 0.68361 0.002709 0.002864 -0.001076
2.67847 9.74608 4.80767 0.003006 0.057742 -0.021326
4.59034 7.79321 2.08590 0.002827 -0.008962 0.004470
4.59808 9.71895 3.44678 -0.000480 -0.044593 0.039278
2.70462 13.67224 4.68949 0.103341 -0.059414 -0.061069
4.65263 13.66426 3.36017 -0.050257 0.037414 0.099924
2.70167 11.62104 0.73690 -0.046817 -0.011519 -0.021824
2.64496 5.80935 4.78814 -0.001172 0.009943 0.005916
4.60679 11.64657 2.13099 0.012292 -0.022083 -0.103256
4.56167 5.80534 3.40379 0.001701 0.009894 -0.009003
2.67184 7.79211 6.12167 0.005105 0.010023 -0.004700
2.68439 9.73405 10.18480 -0.001795 0.002520 -0.030576
4.58993 7.80715 7.51319 0.000166 0.004893 0.002843
4.59551 9.78467 8.80139 0.000320 0.000490 0.039452
2.68658 13.59788 10.30080 -0.186420 -0.067363 0.057753
4.58791 13.66837 8.94310 -0.078450 -0.059576 -0.140737
2.68757 11.73444 6.10079 -0.037025 0.155634 -0.018654
2.64671 5.79680 10.21567 0.000556 0.001781 0.003882
4.60606 11.77005 7.49137 -0.002215 -0.033622 0.031429
4.56191 5.81524 8.83146 -0.001641 -0.001146 -0.002821
4.63807 16.69969 8.05311 -0.009299 -0.048999 -0.111532
2.73463 15.06511 5.60917 -0.262951 -0.084490 0.103554
0.85778 14.93740 2.28449 0.017770 0.033502 0.010398
2.56184 4.50707 5.85995 0.006568 0.000832 0.001356
0.64363 4.48669 2.34069 0.007324 -0.002455 0.001189
2.78549 14.91910 0.50232 0.071311 0.039811 0.007508
0.98214 15.25272 8.35439 0.812775 -0.202505 0.383008
2.56062 4.48999 0.44495 0.006570 -0.000405 -0.003062
0.64637 4.53847 7.74037 0.006736 -0.003604 0.001329
6.58128 15.02306 5.76803 -0.055546 -0.019748 0.088327
4.70268 14.96872 2.29767 0.059271 -0.008490 -0.002774
6.39177 4.51592 5.86401 0.006767 -0.004974 0.001084
4.47821 4.49617 2.33995 0.005999 -0.001299 0.001076
6.60897 14.93589 0.47422 -0.036099 0.035959 0.009394
4.54076 15.07861 8.05200 0.141452 0.297509 0.077872
6.39300 4.49055 0.44368 0.008081 0.001058 -0.004463
4.47661 4.52637 7.74370 0.007979 -0.004754 0.002168
0.09774 15.03424 1.62742 -0.040503 -0.019352 -0.022827
7.15220 4.43477 6.51670 -0.001582 0.006949 -0.001795
1.40273 4.39927 1.68888 -0.003246 0.006039 0.001281
2.01589 15.03380 1.14517 -0.003297 -0.002059 0.006069
0.48367 15.80520 7.75677 -0.734039 0.372784 -0.470623
7.15175 4.40283 1.09604 -0.003045 0.004354 -0.001965
1.40902 4.44742 7.09166 -0.002750 0.004704 -0.000016
7.25546 15.72515 5.69595 -0.068228 0.113482 -0.119386
3.94080 15.04886 1.63548 -0.041296 -0.025670 0.042820
3.32115 4.42343 6.51317 0.000749 0.009835 -0.002300
5.23676 4.40720 1.68764 -0.002371 0.008418 0.001911
5.85054 15.03763 1.13018 -0.061986 0.049375 0.060725
3.31990 4.40429 1.09679 -0.004207 0.005480 -0.000807
5.23826 4.44130 7.09278 -0.001943 0.003117 0.000767
3.34606 18.99740 7.06520 -0.049437 0.682265 0.173855
3.56162 17.34711 6.82245 0.273060 0.599265 -0.584153
6.14074 17.19807 7.79581 -0.509632 -0.139284 0.085576
2.41443 17.12923 4.13750 -0.115338 0.399804 0.246475
4.18052 17.25135 9.48730 0.110368 -0.074523 -0.505379
0.93604 16.92261 6.21987 0.907192 -0.003032 -0.454800
3.32168 19.96475 7.19477 -0.075638 -0.361646 0.008196
4.46991 17.95247 5.49447 -0.052798 -0.520695 0.683589
-----------------------------------------------------------------------------------
total drift: 0.052563 -0.013086 0.042538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9833295048 eV
energy without entropy= -444.9560489934 energy(sigma->0) = -444.97423600
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.162 1.790
6 0.708 0.931 0.152 1.791
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.620 0.920 0.459 1.998
12 0.724 0.928 0.057 1.710
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.723 0.920 0.060 1.703
16 0.710 0.933 0.151 1.795
17 0.704 0.919 0.173 1.795
18 0.724 0.924 0.056 1.705
19 0.706 0.917 0.148 1.772
20 0.725 0.913 0.055 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.706
25 0.723 0.935 0.063 1.720
26 0.706 0.911 0.156 1.773
27 0.709 0.923 0.151 1.783
28 0.725 0.942 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.942 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.723 0.929 0.062 1.713
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.710 0.932 0.152 1.794
37 0.706 0.918 0.158 1.782
38 0.723 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.723 0.920 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.619 0.932 0.469 2.020
43 1.237 2.969 0.005 4.211
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.239 2.973 0.010 4.222
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.944 0.010 4.199
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.935 0.009 4.192
56 1.237 2.966 0.005 4.208
57 1.247 2.931 0.009 4.187
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 0.154 0.006 0.000 0.161
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 0.134 0.007 0.000 0.141
74 1.010 2.024 0.010 3.044
75 1.475 3.744 0.006 5.225
76 1.476 3.746 0.006 5.228
77 1.476 3.740 0.006 5.222
78 1.473 3.743 0.004 5.220
79 1.471 3.742 0.007 5.220
80 1.499 3.592 0.003 5.095
--------------------------------------------------
tot 61.81 110.32 4.96 177.09
total amount of memory used by VASP MPI-rank0 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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): 763.824
User time (sec): 761.992
System time (sec): 1.832
Elapsed time (sec): 763.923
Maximum memory used (kb): 1578392.
Average memory used (kb): N/A
Minor page faults: 162587
Major page faults: 0
Voluntary context switches: 8022