vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.08.29 20:33:05
running 36 mpi-ranks, on 1 nodes
distrk: each k-point on 36 cores, 1 groups
distr: one band on NCORE= 1 cores, 36 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = * (Si8O16H3)4 VASP MD nPT 20000fs, step 2fs, 573K, create FF on-the-fly
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 10000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
POTIM = 2
NBLOCK = 1
TEBEG = 573
NWRITE = -1
MDALGO = 3
LANGEVIN_GAMMA = 50.0 50.0 50.0
LANGEVIN_GAMMA_L = 10.0
ML_LMLFF = .TRUE.
ML_ISTART = 0
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 36
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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!!)
POSCAR: * (Si8O16H3)4 VASP MD nPT 20000fs, ste
positions in direct lattice
No initial velocities read in
MD-specific parameters
MDALGO = 3
LANGEVIN_GAMMA = 50.000 50.000 50.000
LANGEVIN_GAMMA_L = 10.000
CNEXP = 9.000 14.000
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 0.158 0.171 0.007- 35 1.82 33 1.87 47 1.87 48 1.89
2 0.404 0.083 0.379- 39 1.86 52 1.90 72 1.91 34 1.91
3 0.135 0.420 0.142- 38 1.79 35 1.84 49 1.90 69 1.90
4 0.382 0.335 0.256- 36 1.80 37 1.85 38 1.86 34 1.88
5 0.162 0.174 0.506- 39 1.87 43 1.88 41 1.89 40 1.93
6 0.395 0.079 0.881- 60 1.79 47 1.86 42 1.87 80 1.89
7 0.098 0.429 0.626- 43 1.85 57 1.86 46 1.89 77 1.89
8 0.343 0.337 0.757- 44 1.84 42 1.85 46 1.89 45 1.92
9 0.149 0.668 0.011- 51 1.88 64 1.89 63 1.91 49 1.92
10 0.418 0.578 0.378- 104 1.29 106 1.55 88 1.81 36 1.86 50 1.88 55 1.89
11 0.078 0.922 0.135- 51 1.84 54 1.87 85 1.88 33 1.89
12 0.332 0.827 0.252- 103 1.43 105 1.43 52 1.86 53 1.88 50 1.90 54 1.90
13 0.151 0.667 0.487- 56 1.85 59 1.85 57 1.85 55 1.91
14 0.403 0.577 0.886- 58 1.84 44 1.85 63 1.87 96 1.88
15 0.067 0.909 0.607- 62 1.85 59 1.86 93 1.86 41 1.90
16 0.335 0.920 0.713- 101 1.43 60 1.82 62 1.82 61 1.84
17 0.661 0.167 0.994- 65 1.87 67 1.88 80 1.88 79 1.90
18 0.906 0.077 0.379- 84 1.87 71 1.87 66 1.89 40 1.90
19 0.628 0.414 0.122- 70 1.84 67 1.84 37 1.86 81 1.88
20 0.864 0.269 0.198- 99 1.43 69 1.84 70 1.84 66 1.89
21 0.662 0.182 0.503- 73 1.84 75 1.86 71 1.89 72 1.90
22 0.913 0.077 0.876- 48 1.87 79 1.87 92 1.88 74 1.88
23 0.595 0.430 0.625- 75 1.86 78 1.89 89 1.90 45 1.92
24 0.847 0.334 0.751- 107 1.43 76 1.84 77 1.87 74 1.88 78 1.91
25 0.654 0.672 0.008- 81 1.87 96 1.88 83 1.88 95 1.90
26 0.888 0.582 0.389- 68 1.84 82 1.86 87 1.87 56 1.88
27 0.582 0.928 0.131- 83 1.86 65 1.89 86 1.89 53 1.90
28 0.829 0.827 0.256- 82 1.86 85 1.87 84 1.87 86 1.91
29 0.639 0.697 0.493- 88 1.81 91 1.83 87 1.88 89 1.91
30 0.905 0.581 0.879- 64 1.87 95 1.87 76 1.88 90 1.89
31 0.608 0.943 0.635- 97 1.43 94 1.83 61 1.84 73 1.86 91 1.89
32 0.834 0.834 0.750- 94 1.85 92 1.85 90 1.89 93 1.90
33 0.045 0.104 0.104- 1 1.87 11 1.89
34 0.290 0.177 0.291- 4 1.88 2 1.91
35 0.205 0.345 0.031- 1 1.82 3 1.84
36 0.460 0.397 0.364- 4 1.80 10 1.86
37 0.507 0.283 0.164- 4 1.85 19 1.86
38 0.277 0.476 0.211- 3 1.79 4 1.86
39 0.323 0.076 0.500- 2 1.86 5 1.87
40 0.070 0.175 0.384- 18 1.90 5 1.93
41 0.056 0.099 0.606- 5 1.89 15 1.90
42 0.279 0.171 0.797- 8 1.85 6 1.87
43 0.211 0.353 0.536- 7 1.85 5 1.88
44 0.454 0.405 0.852- 8 1.84 14 1.85
45 0.439 0.318 0.638- 8 1.92 23 1.92
46 0.189 0.447 0.745- 7 1.89 8 1.89
47 0.321 0.076 0.004- 6 1.86 1 1.87
48 0.074 0.174 0.885- 22 1.87 1 1.89
49 0.039 0.576 0.104- 3 1.90 9 1.92
50 0.307 0.641 0.278- 106 1.05 104 1.05 10 1.88 12 1.90
51 0.193 0.846 0.047- 11 1.84 9 1.88
52 0.446 0.903 0.342- 12 1.86 2 1.90
53 0.412 0.840 0.129- 103 0.87 12 1.88 27 1.90
54 0.161 0.913 0.257- 11 1.87 12 1.90
55 0.332 0.607 0.498- 10 1.89 13 1.91
56 0.073 0.615 0.371- 13 1.85 26 1.88
57 0.047 0.601 0.587- 13 1.85 7 1.86
58 0.289 0.645 0.794- 102 1.05 14 1.84
59 0.146 0.853 0.492- 13 1.85 15 1.86
60 0.399 0.910 0.836- 6 1.79 16 1.82
61 0.456 0.837 0.632- 16 1.84 31 1.84
62 0.169 0.842 0.708- 16 1.82 15 1.85
63 0.315 0.572 0.006- 14 1.87 9 1.91
64 0.064 0.680 0.889- 30 1.87 9 1.89
65 0.551 0.109 0.096- 17 1.87 27 1.89
66 0.788 0.145 0.285- 18 1.89 20 1.89
67 0.699 0.350 0.008- 19 1.84 17 1.88
68 0.863 0.399 0.395- 100 1.05 26 1.84
69 0.044 0.296 0.224- 20 1.84 3 1.90
70 0.769 0.427 0.207- 19 1.84 20 1.84
71 0.821 0.079 0.500- 18 1.87 21 1.89
72 0.570 0.178 0.383- 21 1.90 2 1.91
73 0.555 0.117 0.602- 21 1.84 31 1.86
74 0.797 0.158 0.785- 24 1.88 22 1.88
75 0.707 0.360 0.530- 23 1.86 21 1.86
76 0.957 0.405 0.845- 24 1.84 30 1.88
77 0.939 0.324 0.634- 107 0.91 108 1.05 24 1.87 7 1.89
78 0.689 0.443 0.743- 23 1.89 24 1.91
79 0.824 0.069 0.995- 22 1.87 17 1.90
80 0.572 0.148 0.874- 17 1.88 6 1.89
81 0.550 0.584 0.101- 25 1.87 19 1.88
82 0.791 0.648 0.284- 26 1.86 28 1.86
83 0.700 0.849 0.044- 27 1.86 25 1.88
84 0.946 0.898 0.349- 18 1.87 28 1.87
85 0.912 0.832 0.134- 28 1.87 11 1.88
86 0.663 0.924 0.255- 27 1.89 28 1.91
87 0.824 0.659 0.503- 26 1.87 29 1.88
88 0.580 0.661 0.373- 29 1.81 10 1.81
89 0.535 0.605 0.588- 23 1.90 29 1.91
90 0.790 0.654 0.784- 30 1.89 32 1.89
91 0.610 0.878 0.507- 98 1.05 29 1.83 31 1.89
92 0.960 0.903 0.835- 32 1.85 22 1.88
93 0.895 0.837 0.620- 15 1.86 32 1.90
94 0.681 0.938 0.756- 31 1.83 32 1.85
95 0.816 0.572 0.999- 30 1.87 25 1.90
96 0.561 0.682 0.890- 25 1.88 14 1.88
97 0.709 0.895 0.570- 31 1.43
98 0.663 0.929 0.452- 91 1.05
99 0.851 0.218 0.102- 20 1.43
100 0.841 0.362 0.325- 68 1.05
101 0.323 0.058 0.685- 16 1.43
102 0.190 0.612 0.807- 58 1.05
103 0.331 0.857 0.151- 105 0.63 53 0.87 12 1.43
104 0.321 0.657 0.352- 50 1.05 10 1.29
105 0.270 0.861 0.162- 103 0.63 12 1.43
106 0.282 0.561 0.324- 50 1.05 10 1.55
107 0.850 0.322 0.649- 77 0.91 24 1.43
108 0.945 0.327 0.558- 77 1.05
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1368.8323
direct lattice vectors reciprocal lattice vectors
9.943400000 0.000000000 0.000000000 0.100569222 0.000000000 0.000000000
0.000000000 9.943400000 0.000000000 0.000000000 0.100569222 0.000000000
0.000000000 0.000000000 13.844600000 0.000000000 0.000000000 0.072230328
length of vectors
9.943400000 9.943400000 13.844600000 0.100569222 0.100569222 0.072230328
position of ions in fractional coordinates (direct lattice)
0.158403170 0.170767890 0.007376580
0.403838860 0.082945960 0.379175270
0.135055520 0.419793140 0.142051530
0.382266480 0.334753030 0.255910500
0.161843640 0.174068590 0.506097060
0.394624170 0.078870600 0.880742990
0.097598690 0.429420470 0.626268400
0.342782060 0.336719230 0.757270590
0.149072050 0.668255100 0.011266270
0.417620150 0.577858110 0.378248540
0.077953640 0.921943610 0.135487040
0.331561010 0.826684080 0.251614140
0.150769470 0.667015440 0.486609720
0.403096720 0.576968600 0.885867310
0.067400090 0.908589630 0.607081370
0.334883860 0.919527010 0.712528600
0.660526860 0.166893520 0.993529360
0.906113600 0.076581950 0.379439670
0.628186520 0.414110200 0.122005930
0.864368130 0.269261370 0.198051880
0.661720500 0.181687460 0.503163550
0.913303220 0.077114540 0.875872110
0.594686950 0.430323640 0.624900500
0.846675860 0.333989210 0.751460570
0.653808190 0.671964600 0.007728530
0.888258820 0.582322690 0.388511040
0.581804710 0.928037940 0.131073480
0.828726960 0.827406780 0.255607720
0.639035470 0.696893300 0.493376670
0.905128100 0.580707200 0.879454890
0.607905420 0.943259290 0.634807100
0.833834640 0.833645850 0.750130920
0.044570420 0.104031470 0.104025710
0.289850430 0.176977570 0.291120850
0.204628950 0.345246340 0.031212140
0.459805370 0.397118100 0.364130090
0.507175600 0.283397680 0.163511840
0.276856680 0.476267140 0.210979520
0.322552890 0.075886320 0.499804310
0.069544530 0.175432520 0.383747260
0.056263290 0.099037780 0.606370700
0.279351180 0.170883580 0.797288970
0.210581160 0.352553470 0.535662140
0.453964670 0.404560810 0.851700090
0.438958290 0.317607570 0.638207510
0.188940530 0.447441460 0.745020870
0.321117370 0.075610310 0.004246370
0.074312570 0.173713950 0.884583610
0.038684640 0.575905270 0.104093620
0.307112690 0.640542130 0.278095620
0.193125780 0.845714360 0.046908410
0.445725750 0.903395730 0.342202080
0.412074830 0.840208540 0.129040560
0.160796050 0.912852710 0.256535550
0.332064620 0.606533650 0.498188890
0.073045660 0.614883760 0.371378370
0.047154530 0.601039860 0.587380030
0.288604670 0.645465830 0.793680460
0.145686310 0.852570500 0.492245290
0.398538570 0.909778050 0.835674240
0.456383020 0.836751720 0.632276740
0.168701910 0.842021310 0.708309770
0.314973210 0.571840180 0.005539070
0.064056960 0.680441760 0.889204580
0.551326120 0.109008250 0.095800660
0.787534570 0.145484580 0.285430410
0.698785740 0.350470400 0.007834210
0.863224530 0.399215000 0.394616630
0.043778460 0.296056070 0.224119590
0.768910600 0.427365300 0.207236900
0.821449670 0.079156080 0.500086020
0.570463500 0.177809900 0.382977850
0.555445070 0.116792580 0.601668670
0.796789810 0.157511840 0.785450810
0.706903460 0.359706080 0.530326850
0.956851120 0.405477730 0.845403380
0.939164280 0.324398010 0.633763470
0.689121140 0.442670470 0.742972980
0.824468920 0.069394540 0.994989460
0.571733110 0.148000670 0.874356990
0.549551420 0.583902070 0.100632200
0.790647960 0.648122390 0.283871660
0.699613190 0.848548320 0.043806890
0.945859290 0.897811860 0.348829730
0.911884870 0.831708700 0.134285770
0.662686640 0.923605880 0.254613300
0.823857240 0.658771280 0.503234570
0.579549110 0.660818740 0.372536700
0.534678690 0.604713770 0.588391090
0.790425670 0.654447860 0.784450210
0.610473370 0.877731050 0.507028720
0.959792930 0.902872450 0.834908540
0.895419040 0.836504870 0.619862900
0.680509550 0.938399240 0.756464850
0.816318240 0.572493840 0.998540810
0.561036860 0.681510590 0.889770860
0.708641620 0.895300250 0.569541820
0.662532120 0.929370520 0.452130100
0.851127060 0.217667340 0.102128820
0.841128960 0.362380160 0.325312030
0.323241740 0.057834470 0.685431980
0.190382970 0.611880920 0.807363300
0.331086430 0.856873030 0.150626710
0.321234730 0.656647490 0.352360780
0.269516630 0.861175890 0.161784780
0.282363380 0.560559780 0.324314110
0.850001660 0.322182160 0.648547610
0.944673740 0.327300960 0.558053620
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050284611 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050284611 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.072230328 0.000000000 0.000000000 1.000000000
Length of vectors
0.050284611 0.050284611 0.072230328
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050285 0.000000 0.000000 1.000000
0.000000 0.050285 0.000000 1.000000
0.050285 0.050285 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 324
number of dos NEDOS = 301 number of ions NIONS = 108
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 175000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4474
dimension x,y,z NGX = 50 NGY = 50 NGZ = 70
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 140
support grid NGXF= 100 NGYF= 100 NGZF= 140
ions per type = 32 64 12
NGX,Y,Z is equivalent to a cutoff of 8.36, 8.36, 8.41 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.72, 16.72, 16.81 a.u.
SYSTEM = unknown system
POSCAR = * (Si8O16H3)4 VASP MD nPT 20000fs, ste
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. 16.22 16.22 22.58*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 10000 number of steps for IOM
NBLOCK = 1; KBLOCK = 10000 inner block; outer block
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 573.0 initial temperature
TEBEG = 573.0; TEEND = 573.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.226E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 524.0000 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; METHOD = LEGACY
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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.77E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.67 85.53
Fermi-wavevector in a.u.,A,eV,Ry = 1.188690 2.246298 19.224805 1.412983
Thomas-Fermi vector in A = 2.324814
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
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 62
reciprocal 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 : 1368.83
direct lattice vectors reciprocal lattice vectors
9.943400000 0.000000000 0.000000000 0.100569222 0.000000000 0.000000000
0.000000000 9.943400000 0.000000000 0.000000000 0.100569222 0.000000000
0.000000000 0.000000000 13.844600000 0.000000000 0.000000000 0.072230328
length of vectors
9.943400000 9.943400000 13.844600000 0.100569222 0.100569222 0.072230328
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05028461 0.00000000 0.00000000 0.250
0.00000000 0.05028461 0.00000000 0.250
0.05028461 0.05028461 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.15840317 0.17076789 0.00737658
0.40383886 0.08294596 0.37917527
0.13505552 0.41979314 0.14205153
0.38226648 0.33475303 0.25591050
0.16184364 0.17406859 0.50609706
0.39462417 0.07887060 0.88074299
0.09759869 0.42942047 0.62626840
0.34278206 0.33671923 0.75727059
0.14907205 0.66825510 0.01126627
0.41762015 0.57785811 0.37824854
0.07795364 0.92194361 0.13548704
0.33156101 0.82668408 0.25161414
0.15076947 0.66701544 0.48660972
0.40309672 0.57696860 0.88586731
0.06740009 0.90858963 0.60708137
0.33488386 0.91952701 0.71252860
0.66052686 0.16689352 0.99352936
0.90611360 0.07658195 0.37943967
0.62818652 0.41411020 0.12200593
0.86436813 0.26926137 0.19805188
0.66172050 0.18168746 0.50316355
0.91330322 0.07711454 0.87587211
0.59468695 0.43032364 0.62490050
0.84667586 0.33398921 0.75146057
0.65380819 0.67196460 0.00772853
0.88825882 0.58232269 0.38851104
0.58180471 0.92803794 0.13107348
0.82872696 0.82740678 0.25560772
0.63903547 0.69689330 0.49337667
0.90512810 0.58070720 0.87945489
0.60790542 0.94325929 0.63480710
0.83383464 0.83364585 0.75013092
0.04457042 0.10403147 0.10402571
0.28985043 0.17697757 0.29112085
0.20462895 0.34524634 0.03121214
0.45980537 0.39711810 0.36413009
0.50717560 0.28339768 0.16351184
0.27685668 0.47626714 0.21097952
0.32255289 0.07588632 0.49980431
0.06954453 0.17543252 0.38374726
0.05626329 0.09903778 0.60637070
0.27935118 0.17088358 0.79728897
0.21058116 0.35255347 0.53566214
0.45396467 0.40456081 0.85170009
0.43895829 0.31760757 0.63820751
0.18894053 0.44744146 0.74502087
0.32111737 0.07561031 0.00424637
0.07431257 0.17371395 0.88458361
0.03868464 0.57590527 0.10409362
0.30711269 0.64054213 0.27809562
0.19312578 0.84571436 0.04690841
0.44572575 0.90339573 0.34220208
0.41207483 0.84020854 0.12904056
0.16079605 0.91285271 0.25653555
0.33206462 0.60653365 0.49818889
0.07304566 0.61488376 0.37137837
0.04715453 0.60103986 0.58738003
0.28860467 0.64546583 0.79368046
0.14568631 0.85257050 0.49224529
0.39853857 0.90977805 0.83567424
0.45638302 0.83675172 0.63227674
0.16870191 0.84202131 0.70830977
0.31497321 0.57184018 0.00553907
0.06405696 0.68044176 0.88920458
0.55132612 0.10900825 0.09580066
0.78753457 0.14548458 0.28543041
0.69878574 0.35047040 0.00783421
0.86322453 0.39921500 0.39461663
0.04377846 0.29605607 0.22411959
0.76891060 0.42736530 0.20723690
0.82144967 0.07915608 0.50008602
0.57046350 0.17780990 0.38297785
0.55544507 0.11679258 0.60166867
0.79678981 0.15751184 0.78545081
0.70690346 0.35970608 0.53032685
0.95685112 0.40547773 0.84540338
0.93916428 0.32439801 0.63376347
0.68912114 0.44267047 0.74297298
0.82446892 0.06939454 0.99498946
0.57173311 0.14800067 0.87435699
0.54955142 0.58390207 0.10063220
0.79064796 0.64812239 0.28387166
0.69961319 0.84854832 0.04380689
0.94585929 0.89781186 0.34882973
0.91188487 0.83170870 0.13428577
0.66268664 0.92360588 0.25461330
0.82385724 0.65877128 0.50323457
0.57954911 0.66081874 0.37253670
0.53467869 0.60471377 0.58839109
0.79042567 0.65444786 0.78445021
0.61047337 0.87773105 0.50702872
0.95979293 0.90287245 0.83490854
0.89541904 0.83650487 0.61986290
0.68050955 0.93839924 0.75646485
0.81631824 0.57249384 0.99854081
0.56103686 0.68151059 0.88977086
0.70864162 0.89530025 0.56954182
0.66253212 0.92937052 0.45213010
0.85112706 0.21766734 0.10212882
0.84112896 0.36238016 0.32531203
0.32324174 0.05783447 0.68543198
0.19038297 0.61188092 0.80736330
0.33108643 0.85687303 0.15062671
0.32123473 0.65664749 0.35236078
0.26951663 0.86117589 0.16178478
0.28236338 0.56055978 0.32431411
0.85000166 0.32218216 0.64854761
0.94467374 0.32730096 0.55805362
position of ions in cartesian coordinates (Angst):
1.57506608 1.69801344 0.10212580
4.01553132 0.82476486 5.24952994
1.34291106 4.17417111 1.96664661
3.80102852 3.32858328 3.54297851
1.60927605 1.73083362 7.00671136
3.92390597 0.78424192 12.19353440
0.97046281 4.26989950 8.67043549
3.40841914 3.34813399 10.48410841
1.48228302 6.64472776 0.15597700
4.15256420 5.74587433 5.23669974
0.77512422 9.16725409 1.87576387
3.29684375 8.22005048 3.48349712
1.49916115 6.63240133 6.73691693
4.00815193 5.73702958 12.26447856
0.67018605 9.03447013 8.40479874
3.32988417 9.14322487 9.86467346
6.56788278 1.65948903 13.75501658
9.00984997 0.76148496 5.25319046
6.24630984 4.11766336 1.68912330
8.59475806 2.67737351 2.74194906
6.57975162 1.80659109 6.96609808
9.08133924 0.76678072 12.12609901
5.91321022 4.27888008 8.65149746
8.41883675 3.32098831 10.40367101
6.50107636 6.68161280 0.10699841
8.83231275 5.79026744 5.37877994
5.78511695 9.22785245 1.81465990
8.24036365 8.22723658 3.53878664
6.35418529 6.92948884 6.83060265
9.00005075 5.77420397 12.17570117
6.04464675 9.37920442 8.78865038
8.29115136 8.28927414 10.38526254
0.44318151 1.03442652 1.44019434
2.88209877 1.75975877 4.03045172
2.03470750 3.43292246 0.43211959
4.57202872 3.94870412 5.04123544
5.04304986 2.81793649 2.26375602
2.75289671 4.73571468 2.92092706
3.20727241 0.75456803 6.91959075
0.69150908 1.74439572 5.31282732
0.55944840 0.98477226 8.39495979
2.77770052 1.69916379 11.03814687
2.09389271 3.50558017 7.41602806
4.51395230 4.02270996 11.79144707
4.36473786 3.15809911 8.83572769
1.87871127 4.44908941 10.31451594
3.19299846 0.75182356 0.05878929
0.73891961 1.72730729 12.24670625
0.38465685 5.72645646 1.44113453
3.05374432 6.36916662 3.85012262
1.92032688 8.40927617 0.64942817
4.43202942 8.98282510 4.73765092
4.09742486 8.35452960 1.78651494
1.59885944 9.07685964 3.55163208
3.30185134 6.03100670 6.89722591
0.72632222 6.11403518 5.14158498
0.46887635 5.97637974 8.13204156
2.86971168 6.41812493 10.98818850
1.44861725 8.47744951 6.81493914
3.96282842 9.04628706 11.56957558
4.53799892 8.32015705 8.75361855
1.67747057 8.37255469 9.80626544
3.13190462 5.68603565 0.07668621
0.63694398 6.76590460 12.31068173
5.48205614 1.08391263 1.32632182
7.83077124 1.44661137 3.95166985
6.94830613 3.48486738 0.10846150
8.58338679 3.96955443 5.46330940
0.43530674 2.94380393 3.10284608
7.64558566 4.24946412 2.86911199
8.16800265 0.78708057 6.92349091
5.67234677 1.76803496 5.30217514
5.52301251 1.16131534 8.32986207
7.92279980 1.56620323 10.87425228
7.02902386 3.57670144 7.34216311
9.51435343 4.03182726 11.70427163
9.33848610 3.22561917 8.77420174
6.85220714 4.40164955 10.28616372
8.19802426 0.69001767 13.77523108
5.68497101 1.47162986 12.10512278
5.46440959 5.80597184 1.39321256
7.86172893 6.44454017 3.93008958
6.95653379 8.43745537 0.60648887
9.40505726 8.92730245 4.82940808
9.06723602 8.27001229 1.85913277
6.58935834 9.18378271 3.52501929
8.19194208 6.55042635 6.96708133
5.76268862 6.57078506 5.15762160
5.31652409 6.01291090 8.14603928
7.85951861 6.50743685 10.86039938
6.07018091 8.72763092 7.01960982
9.54360502 8.97762192 11.55897477
8.90350968 8.31770252 8.58175391
6.76657866 9.33087900 10.47295326
8.11697879 5.69253525 13.82439810
5.57861391 6.77653240 12.31852165
7.04630708 8.90232851 7.88507868
6.58782188 9.24110283 6.25956038
8.46309681 2.16435343 1.41393266
8.36368170 3.60329088 4.50381493
3.21412192 0.57507127 9.48953159
1.89305402 6.08417674 11.17762194
3.29212481 8.52023129 2.08536655
3.19416541 6.52930865 4.87829405
2.67991166 8.56301634 2.23984557
2.80765203 5.57387012 4.48999913
8.45190651 3.20358609 8.97888224
9.39326887 3.25448437 7.72602915
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24905
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 24936
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 24936
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 24892
maximum and minimum number of plane-waves per node : 24936 24892
maximum number of plane-waves: 24936
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 22
IXMIN= -16 IYMIN= -16 IZMIN= -22
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 119346. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 62270. kBytes
fftplans : 2143. kBytes
grid : 9756. kBytes
one-center: 331. kBytes
wavefun : 14846. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 45
(NGX =100 NGY =100 NGZ =140)
gives a total of 49005 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 524.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 305 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.160
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
in kB 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
external pressure = 0.00 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.18 kB
total pressure = 6.18 kB
Total+kin. 5.625 5.780 7.147 0.791 0.263 0.188
volume of cell : 1368.83
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
1.57507 1.69801 0.10213 0.000000 0.000000 0.000000
4.01553 0.82476 5.24953 0.000000 0.000000 0.000000
1.34291 4.17417 1.96665 0.000000 0.000000 0.000000
3.80103 3.32858 3.54298 0.000000 0.000000 0.000000
1.60928 1.73083 7.00671 0.000000 0.000000 0.000000
3.92391 0.78424 12.19353 0.000000 0.000000 0.000000
0.97046 4.26990 8.67044 0.000000 0.000000 0.000000
3.40842 3.34813 10.48411 0.000000 0.000000 0.000000
1.48228 6.64473 0.15598 0.000000 0.000000 0.000000
4.15256 5.74587 5.23670 0.000000 0.000000 0.000000
0.77512 9.16725 1.87576 0.000000 0.000000 0.000000
3.29684 8.22005 3.48350 0.000000 0.000000 0.000000
1.49916 6.63240 6.73692 0.000000 0.000000 0.000000
4.00815 5.73703 12.26448 0.000000 0.000000 0.000000
0.67019 9.03447 8.40480 0.000000 0.000000 0.000000
3.32988 9.14322 9.86467 0.000000 0.000000 0.000000
6.56788 1.65949 13.75502 0.000000 0.000000 0.000000
9.00985 0.76148 5.25319 0.000000 0.000000 0.000000
6.24631 4.11766 1.68912 0.000000 0.000000 0.000000
8.59476 2.67737 2.74195 0.000000 0.000000 0.000000
6.57975 1.80659 6.96610 0.000000 0.000000 0.000000
9.08134 0.76678 12.12610 0.000000 0.000000 0.000000
5.91321 4.27888 8.65150 0.000000 0.000000 0.000000
8.41884 3.32099 10.40367 0.000000 0.000000 0.000000
6.50108 6.68161 0.10700 0.000000 0.000000 0.000000
8.83231 5.79027 5.37878 0.000000 0.000000 0.000000
5.78512 9.22785 1.81466 0.000000 0.000000 0.000000
8.24036 8.22724 3.53879 0.000000 0.000000 0.000000
6.35419 6.92949 6.83060 0.000000 0.000000 0.000000
9.00005 5.77420 12.17570 0.000000 0.000000 0.000000
6.04465 9.37920 8.78865 0.000000 0.000000 0.000000
8.29115 8.28927 10.38526 0.000000 0.000000 0.000000
0.44318 1.03443 1.44019 0.000000 0.000000 0.000000
2.88210 1.75976 4.03045 0.000000 0.000000 0.000000
2.03471 3.43292 0.43212 0.000000 0.000000 0.000000
4.57203 3.94870 5.04124 0.000000 0.000000 0.000000
5.04305 2.81794 2.26376 0.000000 0.000000 0.000000
2.75290 4.73571 2.92093 0.000000 0.000000 0.000000
3.20727 0.75457 6.91959 0.000000 0.000000 0.000000
0.69151 1.74440 5.31283 0.000000 0.000000 0.000000
0.55945 0.98477 8.39496 0.000000 0.000000 0.000000
2.77770 1.69916 11.03815 0.000000 0.000000 0.000000
2.09389 3.50558 7.41603 0.000000 0.000000 0.000000
4.51395 4.02271 11.79145 0.000000 0.000000 0.000000
4.36474 3.15810 8.83573 0.000000 0.000000 0.000000
1.87871 4.44909 10.31452 0.000000 0.000000 0.000000
3.19300 0.75182 0.05879 0.000000 0.000000 0.000000
0.73892 1.72731 12.24671 0.000000 0.000000 0.000000
0.38466 5.72646 1.44113 0.000000 0.000000 0.000000
3.05374 6.36917 3.85012 0.000000 0.000000 0.000000
1.92033 8.40928 0.64943 0.000000 0.000000 0.000000
4.43203 8.98283 4.73765 0.000000 0.000000 0.000000
4.09742 8.35453 1.78651 0.000000 0.000000 0.000000
1.59886 9.07686 3.55163 0.000000 0.000000 0.000000
3.30185 6.03101 6.89723 0.000000 0.000000 0.000000
0.72632 6.11404 5.14158 0.000000 0.000000 0.000000
0.46888 5.97638 8.13204 0.000000 0.000000 0.000000
2.86971 6.41812 10.98819 0.000000 0.000000 0.000000
1.44862 8.47745 6.81494 0.000000 0.000000 0.000000
3.96283 9.04629 11.56958 0.000000 0.000000 0.000000
4.53800 8.32016 8.75362 0.000000 0.000000 0.000000
1.67747 8.37255 9.80627 0.000000 0.000000 0.000000
3.13190 5.68604 0.07669 0.000000 0.000000 0.000000
0.63694 6.76590 12.31068 0.000000 0.000000 0.000000
5.48206 1.08391 1.32632 0.000000 0.000000 0.000000
7.83077 1.44661 3.95167 0.000000 0.000000 0.000000
6.94831 3.48487 0.10846 0.000000 0.000000 0.000000
8.58339 3.96955 5.46331 0.000000 0.000000 0.000000
0.43531 2.94380 3.10285 0.000000 0.000000 0.000000
7.64559 4.24946 2.86911 0.000000 0.000000 0.000000
8.16800 0.78708 6.92349 0.000000 0.000000 0.000000
5.67235 1.76803 5.30218 0.000000 0.000000 0.000000
5.52301 1.16132 8.32986 0.000000 0.000000 0.000000
7.92280 1.56620 10.87425 0.000000 0.000000 0.000000
7.02902 3.57670 7.34216 0.000000 0.000000 0.000000
9.51435 4.03183 11.70427 0.000000 0.000000 0.000000
9.33849 3.22562 8.77420 0.000000 0.000000 0.000000
6.85221 4.40165 10.28616 0.000000 0.000000 0.000000
8.19802 0.69002 13.77523 0.000000 0.000000 0.000000
5.68497 1.47163 12.10512 0.000000 0.000000 0.000000
5.46441 5.80597 1.39321 0.000000 0.000000 0.000000
7.86173 6.44454 3.93009 0.000000 0.000000 0.000000
6.95653 8.43746 0.60649 0.000000 0.000000 0.000000
9.40506 8.92730 4.82941 0.000000 0.000000 0.000000
9.06724 8.27001 1.85913 0.000000 0.000000 0.000000
6.58936 9.18378 3.52502 0.000000 0.000000 0.000000
8.19194 6.55043 6.96708 0.000000 0.000000 0.000000
5.76269 6.57079 5.15762 0.000000 0.000000 0.000000
5.31652 6.01291 8.14604 0.000000 0.000000 0.000000
7.85952 6.50744 10.86040 0.000000 0.000000 0.000000
6.07018 8.72763 7.01961 0.000000 0.000000 0.000000
9.54361 8.97762 11.55897 0.000000 0.000000 0.000000
8.90351 8.31770 8.58175 0.000000 0.000000 0.000000
6.76658 9.33088 10.47295 0.000000 0.000000 0.000000
8.11698 5.69254 13.82440 0.000000 0.000000 0.000000
5.57861 6.77653 12.31852 0.000000 0.000000 0.000000
7.04631 8.90233 7.88508 0.000000 0.000000 0.000000
6.58782 9.24110 6.25956 0.000000 0.000000 0.000000
8.46310 2.16435 1.41393 0.000000 0.000000 0.000000
8.36368 3.60329 4.50381 0.000000 0.000000 0.000000
3.21412 0.57507 9.48953 0.000000 0.000000 0.000000
1.89305 6.08418 11.17762 0.000000 0.000000 0.000000
3.29212 8.52023 2.08537 0.000000 0.000000 0.000000
3.19417 6.52931 4.87829 0.000000 0.000000 0.000000
2.67991 8.56302 2.23985 0.000000 0.000000 0.000000
2.80765 5.57387 4.49000 0.000000 0.000000 0.000000
8.45191 3.20359 8.97888 0.000000 0.000000 0.000000
9.39327 3.25448 7.72603 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = 0.00000000 eV
ML energy without entropy= 0.00000000 ML energy(sigma->0) = 0.00000000
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) : 0.2748624E+04 (-0.2321921E+05)
number of electron 524.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 681.67390723
Ewald energy TEWEN = -21348.94890495
-Hartree energ DENC = -9400.49376710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.69509361
PAW double counting = 25024.73643789 -24576.97287552
entropy T*S EENTRO = 0.02966248
eigenvalues EBANDS = -238.78758441
atomic energy EATOM = 31112.69201756
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2748.62398679 eV
energy without entropy = 2748.59432431 energy(sigma->0) = 2748.61409930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) :-0.3273502E+04 (-0.3201691E+04)
number of electron 524.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 681.67390723
Ewald energy TEWEN = -21348.94890495
-Hartree energ DENC = -9400.49376710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.69509361
PAW double counting = 25024.73643789 -24576.97287552
entropy T*S EENTRO = 0.02297536
eigenvalues EBANDS = -3512.28299719
atomic energy EATOM = 31112.69201756
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.87811310 eV
energy without entropy = -524.90108846 energy(sigma->0) = -524.88577156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.2339923E+03 (-0.2321803E+03)
number of electron 524.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 681.67390723
Ewald energy TEWEN = -21348.94890495
-Hartree energ DENC = -9400.49376710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.69509361
PAW double counting = 25024.73643789 -24576.97287552
entropy T*S EENTRO = 0.01516591
eigenvalues EBANDS = -3746.26750902
atomic energy EATOM = 31112.69201756
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.87043439 eV
energy without entropy = -758.88560029 energy(sigma->0) = -758.87548969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.4815408E+01 (-0.4794639E+01)
number of electron 524.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 681.67390723
Ewald energy TEWEN = -21348.94890495
-Hartree energ DENC = -9400.49376710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.69509361
PAW double counting = 25024.73643789 -24576.97287552
entropy T*S EENTRO = 0.01730784
eigenvalues EBANDS = -3751.08505928
atomic energy EATOM = 31112.69201756
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -763.68584272 eV
energy without entropy = -763.70315056 energy(sigma->0) = -763.69161200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.7045429E-01 (-0.7039664E-01)
number of electron 524.0000477 magnetization
Broyden mixing:
rms(total) = 0.58469E+01 rms(broyden)= 0.58417E+01
rms(prec ) = 0.69171E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 681.67390723
Ewald energy TEWEN = -21348.94890495
-Hartree energ DENC = -9400.49376710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.69509361
PAW double counting = 25024.73643789 -24576.97287552
entropy T*S EENTRO = 0.01735693
eigenvalues EBANDS = -3751.15556266
atomic energy EATOM = 31112.69201756
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -763.75629701 eV
energy without entropy = -763.77365393 energy(sigma->0) = -763.76208265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------