vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.06.28 21:05:32
running on 40 total cores
distrk: each k-point on 40 cores, 1 groups
distr: one band on NCORE= 1 cores, 40 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = VASP nVE 2000fs 2fs 298K 1500K * Si23C20O29H40
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 1000
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = -1
POTIM = 2
NBLOCK = 1
TEBEG = 298.0
TEEND = 1500
NWRITE = -1
ML_LMLFF = .TRUE.
ML_ISTART = 0
NELM = 360
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 0.77 0.32
NPAR = 40
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 C 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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: VASP nVE 2000fs 2fs 298K 1500K * Si23C20
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 0.012 0.048 0.012- 90 1.68 110 1.69 70 2.00 24 2.02 53 2.18 61 2.22
2 0.313 0.266 0.164- 25 2.14
3 0.000 0.000 0.333-
4 0.250 0.250 0.500-
5 0.248 0.293 0.841- 58 2.08 28 2.13
6 1.000 0.500 0.000-
7 0.250 0.750 0.167-
8 0.950 0.561 0.331- 48 2.01 51 2.06
9 0.250 0.750 0.500-
10 0.985 0.445 0.711- 86 1.67 28 1.99 59 2.00 47 2.03
11 0.206 0.751 0.894- 100 1.64 36 1.76 30 1.82 57 1.95
12 0.475 0.958 0.951- 99 1.65 76 1.66 54 1.85 56 2.01 65 2.04
13 0.774 0.267 0.165- 67 2.08
14 0.442 0.984 0.385- 26 1.93 64 2.02 35 2.02
15 0.750 0.250 0.500-
16 0.500 0.000 0.667-
17 0.750 0.250 0.833-
18 0.500 0.500 0.000-
19 0.750 0.750 0.167-
20 0.500 0.500 0.333-
21 0.801 0.727 0.414- 50 2.13 51 2.14 68 2.20
22 0.550 0.480 0.668- 46 2.16 55 2.17 43 2.19
23 0.820 0.708 0.822- 101 1.71 63 2.04 66 2.07 72 2.13
24 0.153 0.154 0.000- 1 2.02
25 0.347 0.347 1.000- 2 2.14
26 0.403 0.098 0.503- 14 1.93
27 0.344 0.353 0.336-
28 0.093 0.396 0.837- 10 1.99 5 2.13
29 0.353 0.343 0.668-
30 0.153 0.648 0.003- 11 1.82
31 0.403 0.597 0.167-
32 0.153 0.653 0.333-
33 0.402 0.595 0.498-
34 0.097 0.903 0.500-
35 0.346 0.846 0.333- 14 2.02
36 0.100 0.838 0.824- 11 1.76
37 0.347 0.847 0.665-
38 0.632 0.153 1.000-
39 0.901 0.096 0.167-
40 0.596 0.405 0.166-
41 0.847 0.347 1.000-
42 0.903 0.098 0.500-
43 0.597 0.403 0.500- 22 2.19
44 0.847 0.347 0.333-
45 0.653 0.153 0.667-
46 0.597 0.402 0.834- 22 2.16
47 0.846 0.346 0.666- 10 2.03
48 0.903 0.597 0.165- 8 2.01
49 0.600 0.897 0.176-
50 0.653 0.651 0.332- 21 2.13
51 0.903 0.596 0.500- 8 2.06 21 2.14
52 0.847 0.850 0.673-
53 0.001 0.016 0.825- 75 1.08 73 1.08 74 1.08 1 2.18
54 0.601 0.873 0.005- 78 1.08 76 1.09 77 1.09 12 1.85
55 0.421 0.617 0.680- 80 1.09 79 1.09 22 2.17
56 0.366 0.089 0.991- 81 1.09 12 2.01
57 0.173 0.605 0.811- 83 1.08 82 1.09 11 1.95
58 0.191 0.123 0.813- 85 1.08 84 1.09 5 2.08
59 0.146 0.429 0.645- 87 1.08 86 1.09 10 2.00
60 0.138 0.150 0.177- 89 1.08 88 1.08
61 0.106 0.878 0.009- 91 1.08 90 1.08 1 2.22
62 0.101 0.371 0.324- 92 1.08
63 0.668 0.618 0.847- 95 1.08 93 1.08 94 1.09 23 2.04
64 0.429 0.145 0.314- 96 1.08 98 1.09 97 1.09 14 2.02
65 0.389 0.856 0.834- 100 1.08 99 1.08 12 2.04
66 0.801 0.886 0.848- 102 1.08 101 1.09 23 2.07
67 0.631 0.156 0.175- 104 1.08 103 1.09 13 2.08
68 0.838 0.897 0.495- 106 1.08 107 1.08 105 1.08 21 2.20
69 0.629 0.892 0.336- 108 1.08
70 0.852 0.115 0.990- 110 1.08 109 1.09 1 2.00
71 0.601 0.669 0.526- 111 1.09
72 0.911 0.641 0.675- 112 1.09 23 2.13
73 0.079 0.968 0.848- 53 1.08
74 0.004 0.110 0.812- 53 1.08
75 0.919 0.970 0.816- 53 1.08
76 0.577 0.951 0.054- 54 1.09 12 1.66
77 0.535 0.809 0.982- 54 1.09
78 0.691 0.860 0.979- 54 1.08
79 0.509 0.646 0.698- 55 1.09
80 0.401 0.525 0.675- 55 1.09
81 0.328 0.005 0.969- 56 1.09
82 0.261 0.639 0.805- 57 1.09
83 0.158 0.512 0.798- 57 1.08
84 0.126 0.186 0.843- 58 1.09
85 0.165 0.036 0.787- 58 1.08
86 0.090 0.355 0.666- 59 1.09 10 1.67
87 0.238 0.416 0.630- 59 1.08
88 0.161 0.241 0.172- 60 1.08
89 0.047 0.124 0.184- 60 1.08
90 0.020 0.905 0.981- 61 1.08 1 1.68
91 0.120 0.791 0.042- 61 1.08
92 0.195 0.382 0.320- 62 1.08
93 0.666 0.711 0.828- 63 1.08
94 0.751 0.576 0.868- 63 1.09
95 0.588 0.568 0.847- 63 1.08
96 0.419 0.239 0.306- 64 1.08
97 0.352 0.091 0.329- 64 1.09
98 0.514 0.105 0.308- 64 1.09
99 0.402 0.949 0.828- 65 1.08 12 1.65
100 0.304 0.819 0.815- 65 1.08 11 1.64
101 0.884 0.843 0.827- 66 1.09 23 1.71
102 0.721 0.835 0.850- 66 1.08
103 0.718 0.120 0.165- 67 1.09
104 0.556 0.098 0.178- 67 1.08
105 0.920 0.943 0.482- 68 1.08
106 0.757 0.936 0.466- 68 1.08
107 0.838 0.812 0.537- 68 1.08
108 0.698 0.956 0.348- 69 1.08
109 0.858 0.020 0.993- 70 1.09
110 0.931 0.167 0.983- 70 1.08 1 1.69
111 0.625 0.580 0.507- 71 1.09
112 0.995 0.677 0.700- 72 1.09
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 : 1501.1236
direct lattice vectors reciprocal lattice vectors
11.450000000 0.000000000 0.000000000 0.087336245 0.000000000 0.000000000
0.000000000 11.450000000 0.000000000 0.000000000 0.087336245 0.000000000
0.000000000 0.000000000 11.450000000 0.000000000 0.000000000 0.087336245
length of vectors
11.450000000 11.450000000 11.450000000 0.087336245 0.087336245 0.087336245
position of ions in fractional coordinates (direct lattice)
0.012430720 0.048114460 0.012168440
0.312857120 0.265828530 0.164300230
0.000470010 0.000098530 0.332580860
0.249811350 0.249839560 0.499989420
0.248029310 0.293289300 0.841337650
0.999954450 0.499977570 0.000053920
0.250319840 0.750003030 0.166933750
0.950422840 0.561389980 0.330607810
0.249843740 0.750001440 0.499962080
0.985236740 0.445399430 0.710903370
0.205737070 0.750638790 0.893582890
0.475029720 0.958014350 0.951286220
0.774435390 0.267161460 0.164944730
0.442409520 0.984193700 0.384624640
0.749935630 0.249945810 0.499908780
0.500185550 0.000042700 0.666583910
0.749858380 0.250344180 0.832892680
0.499842010 0.500004160 0.000216240
0.750161840 0.749948610 0.166514270
0.499982060 0.499982640 0.333270410
0.801485650 0.726573620 0.413974450
0.550485500 0.479956950 0.668040170
0.819932820 0.707968840 0.822405720
0.153097080 0.153824800 0.000116530
0.346992330 0.347231740 0.999631850
0.402775620 0.098259460 0.502516530
0.344107210 0.353408180 0.335517450
0.093111260 0.395684000 0.837496580
0.352923920 0.342972120 0.668443060
0.152719930 0.648178280 0.003133230
0.403296710 0.596687880 0.166664610
0.153317930 0.653285520 0.333319030
0.401510090 0.595054500 0.498483510
0.096855520 0.903339280 0.500115110
0.345895960 0.845555530 0.332997480
0.099536970 0.838165470 0.824442810
0.346599780 0.847408260 0.664960940
0.632013020 0.153322260 0.999791350
0.900776220 0.096121820 0.167419560
0.596440710 0.405086290 0.166494460
0.846744880 0.346921330 0.999847230
0.903241760 0.098409730 0.500324110
0.596715960 0.402688750 0.499592720
0.846763240 0.346803290 0.333475800
0.653284510 0.153327380 0.666653350
0.596826840 0.402433210 0.833799100
0.845598100 0.345902740 0.666368750
0.902875790 0.597018130 0.165222240
0.600492650 0.897280290 0.176393400
0.652924690 0.650650780 0.332321660
0.903470880 0.596248440 0.500344890
0.847232750 0.850296640 0.672864150
0.000543190 0.015895300 0.825289870
0.601286180 0.873381630 0.005052290
0.420920470 0.617489050 0.679537770
0.365839890 0.089227450 0.990659880
0.173381910 0.604612690 0.811345060
0.191332050 0.123099260 0.813186710
0.146016700 0.428895380 0.644593640
0.138117850 0.149505730 0.176649350
0.105955900 0.878467720 0.008987370
0.101307290 0.370837680 0.323952210
0.668433420 0.618272420 0.847421240
0.428555740 0.145019860 0.314191020
0.388695130 0.855595370 0.833737430
0.801237320 0.885676690 0.847787230
0.630888980 0.156054960 0.175132620
0.838409340 0.897012260 0.495166830
0.629124300 0.891833130 0.335925790
0.852343700 0.114806760 0.990037680
0.601141170 0.669414350 0.526481940
0.910792140 0.641259230 0.674754080
0.078786650 0.968144600 0.847855530
0.004246890 0.109548530 0.812393290
0.918772560 0.970233470 0.815522750
0.577013010 0.950870070 0.054043720
0.535341920 0.809200780 0.981888510
0.691243690 0.860147940 0.979280160
0.509485970 0.646163640 0.697654830
0.401105530 0.524946350 0.674519150
0.328224460 0.004863160 0.968919710
0.261498520 0.639101060 0.805003770
0.157851240 0.512437610 0.798380990
0.126268780 0.185595500 0.842655130
0.165076320 0.036159660 0.787405170
0.090499280 0.354927160 0.665582830
0.238378380 0.415825220 0.630006660
0.161221090 0.241230580 0.172458810
0.047344960 0.123966870 0.184338630
0.019553640 0.904875280 0.980743730
0.120000390 0.791126660 0.042441770
0.195229900 0.381839790 0.319762010
0.666294530 0.710912660 0.827707340
0.750827420 0.575887150 0.867801180
0.588306210 0.568015120 0.846776890
0.419081340 0.238587860 0.305536070
0.352190540 0.090878980 0.329311180
0.514382480 0.105363320 0.307745320
0.401996110 0.949121090 0.827884310
0.304000440 0.818946570 0.814671910
0.883576950 0.843032970 0.827424330
0.721180580 0.835363660 0.850147250
0.717991870 0.119986280 0.165081970
0.555915950 0.098402440 0.178099550
0.920172310 0.943031370 0.482339670
0.757157630 0.935854240 0.466085750
0.837948570 0.812123010 0.537047580
0.697729190 0.955914860 0.348248320
0.858405110 0.020129510 0.992536010
0.930883200 0.167324700 0.982945810
0.625048470 0.579883880 0.506521470
0.995085310 0.676765930 0.699899440
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
109 109
110 110
111 111
112 112
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.029112082 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.029112082 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.029112082 0.000000000 0.000000000 0.333333333
Length of vectors
0.029112082 0.029112082 0.029112082
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.333333 0.000000 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
0.333333 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.029112 0.000000 0.000000 2.000000
0.000000 0.029112 0.000000 2.000000
0.000000 0.000000 0.029112 2.000000
0.029112 0.029112 0.000000 2.000000
0.000000 0.029112 0.029112 2.000000
0.029112 0.000000 0.029112 2.000000
-0.029112 0.029112 0.000000 2.000000
-0.029112 0.000000 0.029112 2.000000
0.000000 -0.029112 0.029112 2.000000
0.029112 0.029112 0.029112 2.000000
-0.029112 0.029112 0.029112 2.000000
-0.029112 -0.029112 0.029112 2.000000
0.029112 -0.029112 0.029112 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 280
number of dos NEDOS = 301 number of ions NIONS = 112
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 175616
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4111
dimension x,y,z NGX = 56 NGY = 56 NGZ = 56
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 112
ions per type = 23 29 20 40
NGX,Y,Z is equivalent to a cutoff of 8.13, 8.13, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.26, 16.26, 16.26 a.u.
SYSTEM = VASP nVE 2000fs 2fs 298K 1500K * Si23C20
POSCAR = VASP nVE 2000fs 2fs 298K 1500K * Si23C20
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. 18.67 18.67 18.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 360; 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 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 1000 number of steps for IOM
NBLOCK = 1; KBLOCK = 1000 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 = 2 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 = 298.0 initial temperature
TEBEG = 298.0; TEEND =1500.0 temperature during run
SMASS = -1.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.999E-27a.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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 386.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.89E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.40 90.45
Fermi-wavevector in a.u.,A,eV,Ry = 1.041034 1.967270 14.745352 1.083753
Thomas-Fermi vector in A = 2.175637
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
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
scaling velocities every NBLOCK steps
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 87
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 : 1501.12
direct lattice vectors reciprocal lattice vectors
11.450000000 0.000000000 0.000000000 0.087336245 0.000000000 0.000000000
0.000000000 11.450000000 0.000000000 0.000000000 0.087336245 0.000000000
0.000000000 0.000000000 11.450000000 0.000000000 0.000000000 0.087336245
length of vectors
11.450000000 11.450000000 11.450000000 0.087336245 0.087336245 0.087336245
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.02911208 0.00000000 0.00000000 0.074
0.00000000 0.02911208 0.00000000 0.074
0.00000000 0.00000000 0.02911208 0.074
0.02911208 0.02911208 0.00000000 0.074
0.00000000 0.02911208 0.02911208 0.074
0.02911208 0.00000000 0.02911208 0.074
-0.02911208 0.02911208 0.00000000 0.074
-0.02911208 0.00000000 0.02911208 0.074
0.00000000 -0.02911208 0.02911208 0.074
0.02911208 0.02911208 0.02911208 0.074
-0.02911208 0.02911208 0.02911208 0.074
-0.02911208 -0.02911208 0.02911208 0.074
0.02911208 -0.02911208 0.02911208 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.33333333 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.01243072 0.04811446 0.01216844
0.31285712 0.26582853 0.16430023
0.00047001 0.00009853 0.33258086
0.24981135 0.24983956 0.49998942
0.24802931 0.29328930 0.84133765
0.99995445 0.49997757 0.00005392
0.25031984 0.75000303 0.16693375
0.95042284 0.56138998 0.33060781
0.24984374 0.75000144 0.49996208
0.98523674 0.44539943 0.71090337
0.20573707 0.75063879 0.89358289
0.47502972 0.95801435 0.95128622
0.77443539 0.26716146 0.16494473
0.44240952 0.98419370 0.38462464
0.74993563 0.24994581 0.49990878
0.50018555 0.00004270 0.66658391
0.74985838 0.25034418 0.83289268
0.49984201 0.50000416 0.00021624
0.75016184 0.74994861 0.16651427
0.49998206 0.49998264 0.33327041
0.80148565 0.72657362 0.41397445
0.55048550 0.47995695 0.66804017
0.81993282 0.70796884 0.82240572
0.15309708 0.15382480 0.00011653
0.34699233 0.34723174 0.99963185
0.40277562 0.09825946 0.50251653
0.34410721 0.35340818 0.33551745
0.09311126 0.39568400 0.83749658
0.35292392 0.34297212 0.66844306
0.15271993 0.64817828 0.00313323
0.40329671 0.59668788 0.16666461
0.15331793 0.65328552 0.33331903
0.40151009 0.59505450 0.49848351
0.09685552 0.90333928 0.50011511
0.34589596 0.84555553 0.33299748
0.09953697 0.83816547 0.82444281
0.34659978 0.84740826 0.66496094
0.63201302 0.15332226 0.99979135
0.90077622 0.09612182 0.16741956
0.59644071 0.40508629 0.16649446
0.84674488 0.34692133 0.99984723
0.90324176 0.09840973 0.50032411
0.59671596 0.40268875 0.49959272
0.84676324 0.34680329 0.33347580
0.65328451 0.15332738 0.66665335
0.59682684 0.40243321 0.83379910
0.84559810 0.34590274 0.66636875
0.90287579 0.59701813 0.16522224
0.60049265 0.89728029 0.17639340
0.65292469 0.65065078 0.33232166
0.90347088 0.59624844 0.50034489
0.84723275 0.85029664 0.67286415
0.00054319 0.01589530 0.82528987
0.60128618 0.87338163 0.00505229
0.42092047 0.61748905 0.67953777
0.36583989 0.08922745 0.99065988
0.17338191 0.60461269 0.81134506
0.19133205 0.12309926 0.81318671
0.14601670 0.42889538 0.64459364
0.13811785 0.14950573 0.17664935
0.10595590 0.87846772 0.00898737
0.10130729 0.37083768 0.32395221
0.66843342 0.61827242 0.84742124
0.42855574 0.14501986 0.31419102
0.38869513 0.85559537 0.83373743
0.80123732 0.88567669 0.84778723
0.63088898 0.15605496 0.17513262
0.83840934 0.89701226 0.49516683
0.62912430 0.89183313 0.33592579
0.85234370 0.11480676 0.99003768
0.60114117 0.66941435 0.52648194
0.91079214 0.64125923 0.67475408
0.07878665 0.96814460 0.84785553
0.00424689 0.10954853 0.81239329
0.91877256 0.97023347 0.81552275
0.57701301 0.95087007 0.05404372
0.53534192 0.80920078 0.98188851
0.69124369 0.86014794 0.97928016
0.50948597 0.64616364 0.69765483
0.40110553 0.52494635 0.67451915
0.32822446 0.00486316 0.96891971
0.26149852 0.63910106 0.80500377
0.15785124 0.51243761 0.79838099
0.12626878 0.18559550 0.84265513
0.16507632 0.03615966 0.78740517
0.09049928 0.35492716 0.66558283
0.23837838 0.41582522 0.63000666
0.16122109 0.24123058 0.17245881
0.04734496 0.12396687 0.18433863
0.01955364 0.90487528 0.98074373
0.12000039 0.79112666 0.04244177
0.19522990 0.38183979 0.31976201
0.66629453 0.71091266 0.82770734
0.75082742 0.57588715 0.86780118
0.58830621 0.56801512 0.84677689
0.41908134 0.23858786 0.30553607
0.35219054 0.09087898 0.32931118
0.51438248 0.10536332 0.30774532
0.40199611 0.94912109 0.82788431
0.30400044 0.81894657 0.81467191
0.88357695 0.84303297 0.82742433
0.72118058 0.83536366 0.85014725
0.71799187 0.11998628 0.16508197
0.55591595 0.09840244 0.17809955
0.92017231 0.94303137 0.48233967
0.75715763 0.93585424 0.46608575
0.83794857 0.81212301 0.53704758
0.69772919 0.95591486 0.34824832
0.85840511 0.02012951 0.99253601
0.93088320 0.16732470 0.98294581
0.62504847 0.57988388 0.50652147
0.99508531 0.67676593 0.69989944
position of ions in cartesian coordinates (Angst):
0.14233174 0.55091057 0.13932864
3.58221402 3.04373667 1.88123763
0.00538161 0.00112817 3.80805085
2.86033996 2.86066296 5.72487886
2.83993560 3.35816248 9.63331609
11.44947845 5.72474318 0.00061738
2.86616217 8.58753469 1.91139144
10.88234152 6.42791527 3.78545942
2.86071082 8.58751649 5.72456582
11.28096067 5.09982347 8.13984359
2.35568945 8.59481415 10.23152409
5.43909029 10.96926431 10.89222722
8.86728522 3.05899872 1.88861716
5.06558900 11.26901786 4.40395213
8.58676296 2.86187952 5.72395553
5.72712455 0.00048892 7.63238577
8.58587845 2.86644086 9.53662119
5.72319101 5.72504763 0.00247595
8.58935307 8.58691158 1.90658839
5.72479459 5.72480123 3.81594619
9.17701069 8.31926795 4.74000745
6.30305898 5.49550708 7.64905995
9.38823079 8.10624322 9.41654549
1.75296157 1.76129396 0.00133427
3.97306218 3.97580342 11.44578468
4.61178085 1.12507082 5.75381427
3.94002755 4.04652366 3.84167480
1.06612393 4.53058180 9.58933584
4.04097888 3.92703077 7.65367304
1.74864320 7.42164131 0.03587548
4.61774733 6.83207623 1.90830978
1.75549030 7.48011920 3.81650289
4.59729053 6.81337403 5.70763619
1.10899570 10.34323476 5.72631801
3.96050874 9.68161082 3.81282115
1.13969831 9.59699463 9.43987017
3.96856748 9.70282458 7.61380276
7.23654908 1.75553988 11.44761096
10.31388772 1.10059484 1.91695396
6.82924613 4.63823802 1.90636157
9.69522888 3.97224923 11.44825078
10.34211815 1.12679141 5.72871106
6.83239774 4.61078619 5.72033664
9.69543910 3.97089767 3.81829791
7.48010764 1.75559850 7.63318086
6.83366732 4.60786025 9.54699970
9.68209824 3.96058637 7.62992219
10.33792780 6.83585759 1.89179465
6.87564084 10.27385932 2.01970443
7.47598770 7.44995143 3.80508301
10.34474158 6.82704464 5.72894899
9.70081499 9.73589653 7.70429452
0.00621953 0.18200118 9.44956901
6.88472676 10.00021966 0.05784872
4.81953938 7.07024962 7.78070747
4.18886674 1.02165430 11.34305563
1.98522287 6.92281530 9.28990094
2.19075197 1.40948653 9.31098783
1.67189121 4.91085210 7.38059718
1.58144938 1.71184061 2.02263506
1.21319505 10.05845539 0.10290539
1.15996847 4.24609144 3.70925280
7.65356266 7.07921921 9.70297320
4.90696322 1.66047740 3.59748718
4.45055924 9.79656699 9.54629357
9.17416731 10.14099810 9.70716378
7.22367882 1.78682929 2.00526850
9.59978694 10.27079038 5.66966020
7.20347324 10.21148934 3.84635030
9.75933536 1.31453740 11.33593144
6.88306640 7.66479431 6.02821821
10.42857000 7.34241818 7.72593422
0.90210714 11.08525567 9.70794582
0.04862689 1.25433067 9.30190317
10.51994581 11.10917323 9.33773549
6.60679896 10.88746230 0.61880059
6.12966498 9.26534893 11.24262344
7.91474025 9.84869391 11.21275783
5.83361436 7.39857368 7.98814780
4.59265832 6.01063571 7.72324427
3.75817007 0.05568318 11.09413068
2.99415805 7.31770714 9.21729317
1.80739670 5.86741063 9.14146234
1.44577753 2.12506847 9.64840124
1.89012386 0.41402811 9.01578920
1.03621676 4.06391598 7.62092340
2.72943245 4.76119877 7.21357626
1.84598148 2.76209014 1.97465337
0.54209979 1.41942066 2.11067731
0.22388918 10.36082196 11.22951571
1.37400447 9.05840026 0.48595827
2.23538236 4.37206560 3.66127501
7.62907237 8.13994996 9.47724904
8.59697396 6.59390787 9.93632351
6.73610610 6.50377312 9.69559539
4.79848134 2.73183100 3.49838800
4.03258168 1.04056432 3.77061301
5.88967940 1.20641001 3.52368391
4.60285546 10.86743648 9.47927535
3.48080504 9.37693823 9.32799337
10.11695608 9.65272751 9.47400858
8.25751764 9.56491391 9.73418601
8.22100691 1.37384291 1.89018856
6.36523763 1.12670794 2.03923985
10.53597295 10.79770919 5.52278922
8.66945486 10.71553105 5.33668184
9.59451113 9.29880846 6.14919479
7.98899923 10.94522515 3.98744326
9.82873851 0.23048289 11.36453731
10.65861264 1.91586782 11.25472952
7.15680498 6.63967043 5.79967083
11.39372680 7.74896990 8.01384859
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27201
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 27250
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27250
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27250
k-point 5 : 0.3333 0.3333 0.0000 plane waves: 27304
k-point 6 : 0.0000 0.3333 0.3333 plane waves: 27304
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 27304
k-point 8 : -0.3333 0.3333 0.0000 plane waves: 27304
k-point 9 : -0.3333 0.0000 0.3333 plane waves: 27304
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 27304
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 27205
k-point 12 : -0.3333 0.3333 0.3333 plane waves: 27205
k-point 13 : -0.3333-0.3333 0.3333 plane waves: 27205
k-point 14 : 0.3333-0.3333 0.3333 plane waves: 27205
maximum and minimum number of plane-waves per node : 27304 27201
maximum number of plane-waves: 27304
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 18
IXMIN= -19 IYMIN= -19 IZMIN= -19
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 233140. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 146872. kBytes
fftplans : 2011. kBytes
grid : 9821. kBytes
one-center: 344. kBytes
wavefun : 44092. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 37
(NGX =112 NGY =112 NGZ =112)
gives a total of 50653 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 386.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 293 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 3x 3x 3
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) = 3.04 kB
total pressure = 3.04 kB
Total+kin. 2.818 3.274 3.035 0.475 -0.062 0.332
volume of cell : 1501.12
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
0.14233 0.55091 0.13933 0.000000 0.000000 0.000000
3.58221 3.04374 1.88124 0.000000 0.000000 0.000000
0.00538 0.00113 3.80805 0.000000 0.000000 0.000000
2.86034 2.86066 5.72488 0.000000 0.000000 0.000000
2.83994 3.35816 9.63332 0.000000 0.000000 0.000000
11.44948 5.72474 0.00062 0.000000 0.000000 0.000000
2.86616 8.58753 1.91139 0.000000 0.000000 0.000000
10.88234 6.42792 3.78546 0.000000 0.000000 0.000000
2.86071 8.58752 5.72457 0.000000 0.000000 0.000000
11.28096 5.09982 8.13984 0.000000 0.000000 0.000000
2.35569 8.59481 10.23152 0.000000 0.000000 0.000000
5.43909 10.96926 10.89223 0.000000 0.000000 0.000000
8.86729 3.05900 1.88862 0.000000 0.000000 0.000000
5.06559 11.26902 4.40395 0.000000 0.000000 0.000000
8.58676 2.86188 5.72396 0.000000 0.000000 0.000000
5.72712 0.00049 7.63239 0.000000 0.000000 0.000000
8.58588 2.86644 9.53662 0.000000 0.000000 0.000000
5.72319 5.72505 0.00248 0.000000 0.000000 0.000000
8.58935 8.58691 1.90659 0.000000 0.000000 0.000000
5.72479 5.72480 3.81595 0.000000 0.000000 0.000000
9.17701 8.31927 4.74001 0.000000 0.000000 0.000000
6.30306 5.49551 7.64906 0.000000 0.000000 0.000000
9.38823 8.10624 9.41655 0.000000 0.000000 0.000000
1.75296 1.76129 0.00133 0.000000 0.000000 0.000000
3.97306 3.97580 11.44578 0.000000 0.000000 0.000000
4.61178 1.12507 5.75381 0.000000 0.000000 0.000000
3.94003 4.04652 3.84167 0.000000 0.000000 0.000000
1.06612 4.53058 9.58934 0.000000 0.000000 0.000000
4.04098 3.92703 7.65367 0.000000 0.000000 0.000000
1.74864 7.42164 0.03588 0.000000 0.000000 0.000000
4.61775 6.83208 1.90831 0.000000 0.000000 0.000000
1.75549 7.48012 3.81650 0.000000 0.000000 0.000000
4.59729 6.81337 5.70764 0.000000 0.000000 0.000000
1.10900 10.34323 5.72632 0.000000 0.000000 0.000000
3.96051 9.68161 3.81282 0.000000 0.000000 0.000000
1.13970 9.59699 9.43987 0.000000 0.000000 0.000000
3.96857 9.70282 7.61380 0.000000 0.000000 0.000000
7.23655 1.75554 11.44761 0.000000 0.000000 0.000000
10.31389 1.10059 1.91695 0.000000 0.000000 0.000000
6.82925 4.63824 1.90636 0.000000 0.000000 0.000000
9.69523 3.97225 11.44825 0.000000 0.000000 0.000000
10.34212 1.12679 5.72871 0.000000 0.000000 0.000000
6.83240 4.61079 5.72034 0.000000 0.000000 0.000000
9.69544 3.97090 3.81830 0.000000 0.000000 0.000000
7.48011 1.75560 7.63318 0.000000 0.000000 0.000000
6.83367 4.60786 9.54700 0.000000 0.000000 0.000000
9.68210 3.96059 7.62992 0.000000 0.000000 0.000000
10.33793 6.83586 1.89179 0.000000 0.000000 0.000000
6.87564 10.27386 2.01970 0.000000 0.000000 0.000000
7.47599 7.44995 3.80508 0.000000 0.000000 0.000000
10.34474 6.82704 5.72895 0.000000 0.000000 0.000000
9.70081 9.73590 7.70429 0.000000 0.000000 0.000000
0.00622 0.18200 9.44957 0.000000 0.000000 0.000000
6.88473 10.00022 0.05785 0.000000 0.000000 0.000000
4.81954 7.07025 7.78071 0.000000 0.000000 0.000000
4.18887 1.02165 11.34306 0.000000 0.000000 0.000000
1.98522 6.92282 9.28990 0.000000 0.000000 0.000000
2.19075 1.40949 9.31099 0.000000 0.000000 0.000000
1.67189 4.91085 7.38060 0.000000 0.000000 0.000000
1.58145 1.71184 2.02264 0.000000 0.000000 0.000000
1.21320 10.05846 0.10291 0.000000 0.000000 0.000000
1.15997 4.24609 3.70925 0.000000 0.000000 0.000000
7.65356 7.07922 9.70297 0.000000 0.000000 0.000000
4.90696 1.66048 3.59749 0.000000 0.000000 0.000000
4.45056 9.79657 9.54629 0.000000 0.000000 0.000000
9.17417 10.14100 9.70716 0.000000 0.000000 0.000000
7.22368 1.78683 2.00527 0.000000 0.000000 0.000000
9.59979 10.27079 5.66966 0.000000 0.000000 0.000000
7.20347 10.21149 3.84635 0.000000 0.000000 0.000000
9.75934 1.31454 11.33593 0.000000 0.000000 0.000000
6.88307 7.66479 6.02822 0.000000 0.000000 0.000000
10.42857 7.34242 7.72593 0.000000 0.000000 0.000000
0.90211 11.08526 9.70795 0.000000 0.000000 0.000000
0.04863 1.25433 9.30190 0.000000 0.000000 0.000000
10.51995 11.10917 9.33774 0.000000 0.000000 0.000000
6.60680 10.88746 0.61880 0.000000 0.000000 0.000000
6.12966 9.26535 11.24262 0.000000 0.000000 0.000000
7.91474 9.84869 11.21276 0.000000 0.000000 0.000000
5.83361 7.39857 7.98815 0.000000 0.000000 0.000000
4.59266 6.01064 7.72324 0.000000 0.000000 0.000000
3.75817 0.05568 11.09413 0.000000 0.000000 0.000000
2.99416 7.31771 9.21729 0.000000 0.000000 0.000000
1.80740 5.86741 9.14146 0.000000 0.000000 0.000000
1.44578 2.12507 9.64840 0.000000 0.000000 0.000000
1.89012 0.41403 9.01579 0.000000 0.000000 0.000000
1.03622 4.06392 7.62092 0.000000 0.000000 0.000000
2.72943 4.76120 7.21358 0.000000 0.000000 0.000000
1.84598 2.76209 1.97465 0.000000 0.000000 0.000000
0.54210 1.41942 2.11068 0.000000 0.000000 0.000000
0.22389 10.36082 11.22952 0.000000 0.000000 0.000000
1.37400 9.05840 0.48596 0.000000 0.000000 0.000000
2.23538 4.37207 3.66128 0.000000 0.000000 0.000000
7.62907 8.13995 9.47725 0.000000 0.000000 0.000000
8.59697 6.59391 9.93632 0.000000 0.000000 0.000000
6.73611 6.50377 9.69560 0.000000 0.000000 0.000000
4.79848 2.73183 3.49839 0.000000 0.000000 0.000000
4.03258 1.04056 3.77061 0.000000 0.000000 0.000000
5.88968 1.20641 3.52368 0.000000 0.000000 0.000000
4.60286 10.86744 9.47928 0.000000 0.000000 0.000000
3.48081 9.37694 9.32799 0.000000 0.000000 0.000000
10.11696 9.65273 9.47401 0.000000 0.000000 0.000000
8.25752 9.56491 9.73419 0.000000 0.000000 0.000000
8.22101 1.37384 1.89019 0.000000 0.000000 0.000000
6.36524 1.12671 2.03924 0.000000 0.000000 0.000000
10.53597 10.79771 5.52279 0.000000 0.000000 0.000000
8.66945 10.71553 5.33668 0.000000 0.000000 0.000000
9.59451 9.29881 6.14919 0.000000 0.000000 0.000000
7.98900 10.94523 3.98744 0.000000 0.000000 0.000000
9.82874 0.23048 11.36454 0.000000 0.000000 0.000000
10.65861 1.91587 11.25473 0.000000 0.000000 0.000000
7.15680 6.63967 5.79967 0.000000 0.000000 0.000000
11.39373 7.74897 8.01385 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 : 7840
total energy-change (2. order) : 0.1593103E+04 (-0.1494467E+05)
number of electron 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -6565.02020844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 908.23782262
PAW double counting = 14332.58424601 -13991.84344088
entropy T*S EENTRO = -0.00831039
eigenvalues EBANDS = -700.87397083
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1593.10300210 eV
energy without entropy = 1593.11131250 energy(sigma->0) = 1593.10577224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9880
total energy-change (2. order) :-0.1964949E+04 (-0.1857176E+04)
number of electron 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -6565.02020844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 908.23782262
PAW double counting = 14332.58424601 -13991.84344088
entropy T*S EENTRO = 0.01437955
eigenvalues EBANDS = -2665.84565001
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.84598713 eV
energy without entropy = -371.86036668 energy(sigma->0) = -371.85078031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9520
total energy-change (2. order) :-0.1994812E+03 (-0.1937578E+03)
number of electron 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -6565.02020844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 908.23782262
PAW double counting = 14332.58424601 -13991.84344088
entropy T*S EENTRO = 0.01240527
eigenvalues EBANDS = -2865.32490502
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -571.32721643 eV
energy without entropy = -571.33962170 energy(sigma->0) = -571.33135152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9880
total energy-change (2. order) :-0.5120651E+01 (-0.5086140E+01)
number of electron 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -6565.02020844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 908.23782262
PAW double counting = 14332.58424601 -13991.84344088
entropy T*S EENTRO = 0.01305832
eigenvalues EBANDS = -2870.44620880
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -576.44786715 eV
energy without entropy = -576.46092548 energy(sigma->0) = -576.45221993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9160
total energy-change (2. order) :-0.1370625E+00 (-0.1369780E+00)
number of electron 386.0000245 magnetization
Broyden mixing:
rms(total) = 0.49360E+01 rms(broyden)= 0.49302E+01
rms(prec ) = 0.67318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -6565.02020844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 908.23782262
PAW double counting = 14332.58424601 -13991.84344088
entropy T*S EENTRO = 0.01309605
eigenvalues EBANDS = -2870.58330900
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -576.58492962 eV
energy without entropy = -576.59802567 energy(sigma->0) = -576.58929497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9400
total energy-change (2. order) : 0.4136302E+02 (-0.4298519E+02)
number of electron 386.0000175 magnetization
Broyden mixing:
rms(total) = 0.54338E+01 rms(broyden)= 0.54280E+01
rms(prec ) = 0.78708E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -7276.14916322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 950.11535569
PAW double counting = 18207.04300370 -17872.08889750
entropy T*S EENTRO = 0.03498731
eigenvalues EBANDS = -2154.20406381
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -535.22191380 eV
energy without entropy = -535.25690111 energy(sigma->0) = -535.23357623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) : 0.1596793E+02 (-0.2035156E+02)
number of electron 386.0000252 magnetization
Broyden mixing:
rms(total) = 0.27218E+01 rms(broyden)= 0.27156E+01
rms(prec ) = 0.37670E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -7119.74312354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.24731390
PAW double counting = 19078.68780904 -18740.56836206
entropy T*S EENTRO = 0.00641166
eigenvalues EBANDS = -2288.91089857
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.25398555 eV
energy without entropy = -519.26039720 energy(sigma->0) = -519.25612277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) : 0.1260599E+02 (-0.3123554E+01)
number of electron 386.0000243 magnetization
Broyden mixing:
rms(total) = 0.16187E+01 rms(broyden)= 0.16175E+01
rms(prec ) = 0.22602E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -7113.75771937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.31686128
PAW double counting = 20265.42513405 -19926.13014256
entropy T*S EENTRO = -0.01160849
eigenvalues EBANDS = -2283.51738178
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.64799283 eV
energy without entropy = -506.63638434 energy(sigma->0) = -506.64412334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.2507696E+01 (-0.2138919E+01)
number of electron 386.0000236 magnetization
Broyden mixing:
rms(total) = 0.11793E+01 rms(broyden)= 0.11777E+01
rms(prec ) = 0.17342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -7158.02747338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 943.93474685
PAW double counting = 21254.57254639 -20914.85154796
entropy T*S EENTRO = 0.00367546
eigenvalues EBANDS = -2239.79910776
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.14029638 eV
energy without entropy = -504.14397184 energy(sigma->0) = -504.14152154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) : 0.5433683E+00 (-0.2100795E+01)
number of electron 386.0000213 magnetization
Broyden mixing:
rms(total) = 0.16391E+01 rms(broyden)= 0.16367E+01
rms(prec ) = 0.24623E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -7181.74324477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 945.67910830
PAW double counting = 22011.76834878 -21671.47545697
entropy T*S EENTRO = -0.05929254
eigenvalues EBANDS = -2217.79325488
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.59692805 eV
energy without entropy = -503.53763551 energy(sigma->0) = -503.57716387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.3527915E+00 (-0.2341542E+01)
number of electron 386.0000237 magnetization
Broyden mixing:
rms(total) = 0.10911E+01 rms(broyden)= 0.10886E+01
rms(prec ) = 0.15730E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -7184.43347771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 945.76426005
PAW double counting = 22161.68318383 -21821.18208083
entropy T*S EENTRO = -0.01700036
eigenvalues EBANDS = -2215.08588554
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.24413653 eV
energy without entropy = -503.22713618 energy(sigma->0) = -503.23846975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) : 0.8512458E+00 (-0.6893466E+00)
number of electron 386.0000229 magnetization
Broyden mixing:
rms(total) = 0.44098E+00 rms(broyden)= 0.43775E+00
rms(prec ) = 0.65297E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -7179.04440402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 945.54369644
PAW double counting = 22328.35940892 -21987.42426326
entropy T*S EENTRO = 0.01307990
eigenvalues EBANDS = -2219.86727273
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.39289073 eV
energy without entropy = -502.40597063 energy(sigma->0) = -502.39725069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) : 0.5552765E-01 (-0.2578354E+00)
number of electron 386.0000232 magnetization
Broyden mixing:
rms(total) = 0.37638E+00 rms(broyden)= 0.37540E+00
rms(prec ) = 0.56938E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 353.14586674
Ewald energy TEWEN = -11090.95363503
-Hartree energ DENC = -7179.17272297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 945.62213377
PAW double counting = 22405.05387903 -22063.91874990
entropy T*S EENTRO = -0.01474978
eigenvalues EBANDS = -2219.93401725
atomic energy EATOM = 18347.83463231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.33736307 eV
energy without entropy = -502.32261329 energy(sigma->0) = -502.33244648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------