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 2025.03.31 17:49:47
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. Si35BC10N11O43H31 from job 1600 (MD anneal) type-2
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.75 0.32 0.82 0.73
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> 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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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!!)
PAW_PBE B 06Sep2000 :
energy of atom 5 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 6 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: structure opt. Si35BC10N11O43H31 from jo
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 0.952 0.077 0.766- 118 1.62 127 1.63 95 1.70 36 2.00
2 0.959 0.305 0.503- 116 1.62 130 1.65 46 1.74 35 2.44
3 0.256 0.527 0.849- 121 1.59 123 1.67 37 1.93 11 2.38
4 0.373 0.255 0.556- 105 1.66 47 2.05
5 0.286 0.533 0.506- 125 1.54 47 1.85 38 1.89 26 2.24
6 0.408 0.343 0.304- 96 1.67 122 1.72 48 1.75 17 2.39
7 0.537 0.199 0.841- 94 1.63 131 1.66 90 1.68 23 2.48
8 0.688 0.539 0.568- 91 1.61 110 1.63 93 1.65 49 1.76
9 0.144 0.486 0.069- 123 1.65 108 1.67 44 1.84 40 1.92
10 0.887 0.490 0.039- 109 1.66 50 1.69 108 1.89 33 2.35
11 0.149 0.707 0.852- 126 1.61 41 1.99 34 2.37 3 2.38
12 0.021 0.935 0.548- 127 1.68 117 1.69 101 1.73 100 1.74 51 1.95
13 0.358 0.077 0.007- 120 1.60 56 1.66 131 1.69 42 1.90
14 0.171 0.887 0.174- 119 1.62 52 1.71
15 0.449 0.044 0.429- 128 1.65 43 1.89 17 2.22 27 2.48
16 0.507 0.775 0.272- 124 1.69 92 1.70 53 1.70 19 2.29
17 0.357 0.139 0.285- 120 1.67 104 1.70 15 2.22 6 2.39
18 0.459 0.699 0.032- 129 1.65 114 1.66 124 1.66 54 1.78
19 0.706 0.804 0.261- 106 1.59 99 1.63 45 1.85 16 2.29
20 0.817 0.903 0.922- 115 1.84 118 1.88 55 2.06
21 0.370 0.854 0.846- 112 1.56 126 1.69 114 1.70 56 1.72
22 0.796 0.134 0.093- 103 1.72 55 1.94
23 0.521 0.415 0.865- 97 1.69 121 1.73 39 1.85 7 2.48
24 0.856 0.454 0.774- 109 1.72 89 1.75
25 0.673 0.276 0.498- 91 1.64 130 1.66 102 1.74 27 2.44
26 0.463 0.580 0.434- 92 1.63 93 1.66 122 1.70 5 2.24
27 0.589 0.100 0.587- 98 1.65 94 1.69 25 2.44 15 2.48
28 0.581 0.479 0.123- 129 1.61 96 1.64 97 1.65 107 1.71
29 0.783 0.987 0.436- 101 1.56 99 1.62 98 1.65 113 1.68
30 0.067 0.668 0.549- 100 1.66 125 1.71 41 2.02 35 2.43
31 0.648 0.130 0.292- 128 1.61 113 1.61 103 1.64 102 1.70
32 0.153 0.147 0.438- 104 1.60 105 1.61 116 1.64 117 1.65
33 0.807 0.556 0.218- 106 1.58 107 1.59 111 1.68 10 2.35
34 0.024 0.718 0.018- 115 1.63 119 1.68 108 1.74 11 2.37
35 0.942 0.516 0.467- 110 1.68 111 1.79 30 2.43 2 2.44
36 0.068 0.198 0.716- 57 1.10 58 1.10 46 1.48 1 2.00
37 0.238 0.424 0.715- 60 1.10 61 1.11 47 1.53 3 1.93
38 0.205 0.472 0.375- 63 1.11 64 1.12 48 1.44 5 1.89
39 0.574 0.520 0.752- 67 1.09 66 1.10 49 1.43 23 1.85
40 0.067 0.351 0.134- 70 1.09 69 1.10 50 1.48 9 1.92
41 0.064 0.754 0.706- 73 1.11 51 1.53 11 1.99 30 2.02
42 0.190 0.073 0.004- 76 1.10 75 1.11 52 1.47 13 1.90
43 0.380 0.898 0.468- 79 1.07 78 1.08 53 1.49 15 1.89
44 0.284 0.547 0.125- 82 1.09 81 1.09 54 1.56 9 1.84
45 0.702 0.891 0.123- 84 1.10 85 1.12 55 1.43 19 1.85
46 0.020 0.293 0.642- 59 1.02 36 1.48 2 1.74
47 0.327 0.419 0.615- 62 1.02 37 1.53 5 1.85 4 2.05
48 0.264 0.394 0.294- 65 1.01 38 1.44 6 1.75
49 0.690 0.555 0.722- 68 1.03 39 1.43 8 1.76
50 0.957 0.362 0.065- 71 1.03 40 1.48 10 1.69
51 0.123 0.869 0.670- 72 0.97 74 1.13 41 1.53 12 1.95
52 0.134 0.968 0.052- 77 1.02 42 1.47 14 1.71
53 0.399 0.843 0.351- 80 1.04 43 1.49 16 1.70
54 0.318 0.631 0.022- 83 1.04 44 1.56 18 1.78
55 0.799 0.964 0.092- 86 1.03 45 1.43 22 1.94 20 2.06
56 0.407 0.948 0.959- 87 1.02 13 1.66 21 1.72
57 0.133 0.145 0.667- 36 1.10
58 0.116 0.241 0.789- 36 1.10
59 0.970 0.349 0.691- 46 1.02
60 0.151 0.432 0.673- 37 1.10
61 0.234 0.337 0.759- 37 1.11
62 0.408 0.445 0.645- 47 1.02
63 0.168 0.554 0.337- 38 1.11
64 0.133 0.428 0.426- 38 1.12
65 0.202 0.345 0.253- 48 1.01
66 0.521 0.596 0.777- 39 1.10
67 0.530 0.477 0.677- 39 1.09
68 0.708 0.637 0.756- 49 1.03
69 0.050 0.328 0.227- 40 1.10
70 0.118 0.281 0.094- 40 1.09
71 0.905 0.288 0.073- 50 1.03
72 0.138 0.921 0.735- 51 0.97
73 0.974 0.786 0.725- 41 1.11
74 0.218 0.856 0.645- 51 1.13
75 0.158 0.077 0.912- 42 1.11
76 0.157 0.151 0.051- 42 1.10
77 0.061 0.946 0.005- 52 1.02
78 0.286 0.906 0.480- 43 1.08
79 0.411 0.852 0.545- 43 1.07
80 0.320 0.836 0.306- 53 1.04
81 0.312 0.583 0.210- 44 1.09
82 0.335 0.469 0.103- 44 1.09
83 0.266 0.706 0.024- 54 1.04
84 0.625 0.950 0.118- 45 1.10
85 0.686 0.820 0.057- 45 1.12
86 0.875 0.942 0.136- 55 1.03
87 0.489 0.928 0.989- 56 1.02
88 0.773 0.218 0.832- 95 1.34 89 1.44 90 1.44
89 0.769 0.344 0.838- 88 1.44 24 1.75
90 0.673 0.168 0.891- 88 1.44 7 1.68
91 0.644 0.405 0.556- 8 1.61 25 1.64
92 0.473 0.632 0.301- 26 1.63 16 1.70
93 0.586 0.620 0.504- 8 1.65 26 1.66
94 0.536 0.114 0.725- 7 1.63 27 1.69
95 0.827 0.157 0.746- 88 1.34 1 1.70
96 0.481 0.401 0.190- 28 1.64 6 1.67
97 0.587 0.406 0.998- 28 1.65 23 1.69
98 0.699 0.013 0.553- 27 1.65 29 1.65
99 0.744 0.858 0.389- 29 1.62 19 1.63
100 0.027 0.794 0.489- 30 1.66 12 1.74
101 0.920 0.982 0.444- 29 1.56 12 1.73
102 0.613 0.260 0.357- 31 1.70 25 1.74
103 0.658 0.157 0.150- 31 1.64 22 1.72
104 0.210 0.135 0.309- 32 1.60 17 1.70
105 0.234 0.219 0.529- 32 1.61 4 1.66
106 0.786 0.693 0.231- 33 1.58 19 1.59
107 0.695 0.473 0.221- 33 1.59 28 1.71
108 0.027 0.574 0.069- 9 1.67 34 1.74 10 1.89
109 0.854 0.533 0.903- 10 1.66 24 1.72
110 0.810 0.574 0.501- 8 1.63 35 1.68
111 0.918 0.530 0.312- 33 1.68 35 1.79
112 0.390 0.880 0.713- 21 1.56
113 0.777 0.081 0.323- 31 1.61 29 1.68
114 0.455 0.740 0.892- 18 1.66 21 1.70
115 0.904 0.773 0.963- 34 1.63 20 1.84
116 0.032 0.222 0.413- 2 1.62 32 1.64
117 0.136 0.018 0.502- 32 1.65 12 1.69
118 0.944 0.003 0.888- 1 1.62 20 1.88
119 0.080 0.783 0.138- 14 1.62 34 1.68
120 0.376 0.101 0.145- 13 1.60 17 1.67
121 0.385 0.482 0.877- 3 1.59 23 1.73
122 0.462 0.433 0.413- 26 1.70 6 1.72
123 0.172 0.441 0.933- 9 1.65 3 1.67
124 0.451 0.800 0.137- 18 1.66 16 1.69
125 0.210 0.627 0.568- 5 1.54 30 1.71
126 0.233 0.815 0.890- 11 1.61 21 1.69
127 0.942 0.974 0.667- 1 1.63 12 1.68
128 0.555 0.031 0.331- 31 1.61 15 1.65
129 0.562 0.616 0.090- 28 1.61 18 1.65
130 0.818 0.274 0.485- 2 1.65 25 1.66
131 0.424 0.187 0.933- 7 1.66 13 1.69
LATTYP: Found a simple cubic cell.
ALAT = 11.3676148100
Lattice vectors:
A1 = ( 11.3676148100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.3676148100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.3676148100)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1468.9535
direct lattice vectors reciprocal lattice vectors
11.367614810 0.000000000 0.000000000 0.087969202 0.000000000 0.000000000
0.000000000 11.367614810 0.000000000 0.000000000 0.087969202 0.000000000
0.000000000 0.000000000 11.367614810 0.000000000 0.000000000 0.087969202
length of vectors
11.367614810 11.367614810 11.367614810 0.087969202 0.087969202 0.087969202
position of ions in fractional coordinates (direct lattice)
0.951713400 0.076748670 0.766326060
0.958851270 0.304598650 0.502969790
0.255811880 0.527102200 0.848993550
0.372922820 0.254729620 0.555697350
0.286492410 0.532742590 0.506404700
0.408428400 0.342704930 0.303613030
0.537134230 0.199054000 0.840580370
0.688178670 0.539160390 0.568060610
0.144477470 0.485747700 0.069027560
0.886591470 0.489896910 0.038616840
0.149355190 0.706969760 0.851637100
0.020863860 0.935149310 0.548197500
0.357775420 0.077347600 0.007016990
0.171277710 0.887218230 0.173654840
0.448901890 0.044380960 0.429415030
0.506528330 0.774713980 0.272412010
0.357241740 0.139255350 0.285098140
0.458679060 0.699331020 0.032003030
0.705882740 0.803922430 0.261090920
0.816676620 0.903194980 0.921778730
0.369636110 0.853715440 0.846465370
0.795807880 0.134483110 0.092786090
0.521258770 0.415200200 0.864831620
0.855918740 0.453947100 0.774259190
0.672875050 0.276476960 0.497522390
0.463495100 0.580416310 0.434172530
0.588696750 0.100473060 0.586910440
0.581373140 0.478811080 0.123079150
0.782601930 0.986672910 0.436455010
0.067267080 0.668132680 0.549383840
0.647741270 0.130384970 0.292035000
0.153106450 0.146638230 0.437798870
0.807314600 0.556227050 0.217572730
0.024090910 0.718026550 0.018143820
0.941768150 0.515726870 0.467273280
0.068320710 0.197967670 0.716234820
0.238227960 0.423552870 0.715491330
0.204868710 0.471917040 0.374752500
0.573632420 0.519535040 0.751542440
0.066654710 0.351221270 0.134250190
0.064076420 0.753512570 0.705630760
0.190428030 0.073396930 0.003739120
0.380335630 0.897882880 0.468352870
0.283949610 0.547077530 0.124912470
0.702356010 0.891357370 0.123377870
0.020479170 0.293462360 0.642465150
0.327181870 0.418842370 0.615139090
0.263910110 0.393731650 0.294057110
0.690217380 0.554935020 0.721795830
0.957022740 0.362119760 0.065116830
0.122594110 0.868953790 0.669679270
0.133628290 0.968066860 0.052214280
0.399390080 0.843482310 0.351104440
0.318414860 0.631059600 0.021671000
0.799457590 0.964107080 0.091670060
0.406875060 0.948472150 0.958644210
0.132844310 0.144745130 0.667462840
0.115987640 0.240759340 0.789204480
0.969822630 0.349388840 0.690948100
0.151254060 0.432065090 0.673013260
0.234078380 0.336690760 0.759410100
0.407629030 0.444980470 0.644844010
0.168130910 0.554265010 0.336597760
0.133098510 0.427668900 0.425714770
0.201987260 0.344741330 0.252594630
0.521062920 0.596381430 0.777263350
0.530030700 0.477245340 0.676939020
0.707955230 0.636612640 0.756157710
0.049522970 0.327973500 0.226601650
0.118351840 0.281069220 0.094039390
0.905077520 0.287885130 0.073200220
0.137721000 0.921228220 0.735339080
0.974411250 0.786181780 0.724758280
0.217744030 0.856398450 0.645003370
0.157951330 0.077182440 0.911900580
0.156503500 0.151245570 0.050935900
0.060772290 0.946304450 0.004676860
0.286133900 0.905733040 0.479900630
0.410900040 0.852091730 0.545148120
0.320153950 0.835892630 0.306195920
0.311545280 0.582798330 0.209881640
0.335143790 0.468942020 0.103076500
0.266080890 0.705914940 0.024385310
0.625471860 0.949959560 0.118197770
0.686179260 0.819871910 0.057283850
0.874655840 0.941684100 0.136357300
0.488546910 0.927762330 0.989280970
0.773087030 0.217922790 0.831557640
0.768573840 0.344309420 0.838186220
0.672555180 0.168378940 0.890539910
0.644283990 0.404898220 0.555905100
0.473364880 0.631728990 0.301047380
0.585870720 0.619508430 0.503981720
0.536207350 0.114052970 0.725218250
0.826880350 0.157302260 0.745787960
0.480588220 0.401292060 0.190317850
0.586798110 0.405818710 0.997962880
0.698942970 0.012526870 0.552712980
0.744171900 0.858075360 0.388598010
0.026978920 0.794362630 0.488608660
0.919842700 0.982030510 0.444342410
0.613039490 0.260076910 0.357264500
0.658154000 0.156868820 0.150352360
0.209669640 0.134673450 0.309278750
0.233834530 0.218984240 0.529469140
0.786194500 0.692924210 0.231297930
0.695173070 0.472538180 0.220739670
0.026572170 0.574026790 0.068851330
0.853863050 0.532873420 0.903320780
0.810155280 0.573811350 0.501368500
0.917703050 0.530297140 0.312380230
0.390285070 0.879865710 0.712925960
0.777157650 0.081230040 0.323494850
0.455446570 0.739554360 0.891874630
0.904030110 0.773422420 0.962523590
0.032328560 0.222297060 0.413214040
0.135817350 0.018018700 0.502067810
0.943805240 0.003457700 0.888209410
0.080376910 0.783077870 0.138464530
0.375793640 0.100551060 0.144649200
0.384739860 0.481612630 0.876907150
0.462102610 0.432582280 0.412974180
0.172172550 0.441445850 0.933481500
0.451175070 0.800387340 0.137069160
0.210467980 0.627332400 0.567522560
0.233102620 0.814824080 0.889854310
0.942458670 0.973620940 0.667025590
0.554666600 0.031048250 0.331311060
0.562240270 0.615583230 0.089875450
0.818044760 0.273707060 0.484710560
0.424374580 0.187385370 0.932893460
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
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043984601 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043984601 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.043984601 0.000000000 0.000000000 0.500000000
Length of vectors
0.043984601 0.043984601 0.043984601
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043985 0.000000 0.000000 1.000000
0.000000 0.043985 0.000000 1.000000
0.000000 0.000000 0.043985 1.000000
0.043985 0.043985 0.000000 1.000000
0.000000 0.043985 0.043985 1.000000
0.043985 0.000000 0.043985 1.000000
0.043985 0.043985 0.043985 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 332
number of dos NEDOS = 301 number of ions NIONS = 131
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= 4196
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 = 35 10 11 31 1 43
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.19 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 16.38 a.u.
SYSTEM = structure opt. Si35BC10N11O43H31 from jo
POSCAR = structure opt. Si35BC10N11O43H31 from jo
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. 18.54 18.54 18.54*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.295E-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 12.01 14.00 1.00 10.81 16.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 1.00 3.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.32 0.82 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 527.0000 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 = 0.75E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.21 75.67
Fermi-wavevector in a.u.,A,eV,Ry = 1.163257 2.198237 18.410954 1.353167
Thomas-Fermi vector in A = 2.299809
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 68
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 : 1468.95
direct lattice vectors reciprocal lattice vectors
11.367614810 0.000000000 0.000000000 0.087969202 0.000000000 0.000000000
0.000000000 11.367614810 0.000000000 0.000000000 0.087969202 0.000000000
0.000000000 0.000000000 11.367614810 0.000000000 0.000000000 0.087969202
length of vectors
11.367614810 11.367614810 11.367614810 0.087969202 0.087969202 0.087969202
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04398460 0.00000000 0.00000000 0.125
0.00000000 0.04398460 0.00000000 0.125
0.00000000 0.00000000 0.04398460 0.125
0.04398460 0.04398460 0.00000000 0.125
0.00000000 0.04398460 0.04398460 0.125
0.04398460 0.00000000 0.04398460 0.125
0.04398460 0.04398460 0.04398460 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.95171340 0.07674867 0.76632606
0.95885127 0.30459865 0.50296979
0.25581188 0.52710220 0.84899355
0.37292282 0.25472962 0.55569735
0.28649241 0.53274259 0.50640470
0.40842840 0.34270493 0.30361303
0.53713423 0.19905400 0.84058037
0.68817867 0.53916039 0.56806061
0.14447747 0.48574770 0.06902756
0.88659147 0.48989691 0.03861684
0.14935519 0.70696976 0.85163710
0.02086386 0.93514931 0.54819750
0.35777542 0.07734760 0.00701699
0.17127771 0.88721823 0.17365484
0.44890189 0.04438096 0.42941503
0.50652833 0.77471398 0.27241201
0.35724174 0.13925535 0.28509814
0.45867906 0.69933102 0.03200303
0.70588274 0.80392243 0.26109092
0.81667662 0.90319498 0.92177873
0.36963611 0.85371544 0.84646537
0.79580788 0.13448311 0.09278609
0.52125877 0.41520020 0.86483162
0.85591874 0.45394710 0.77425919
0.67287505 0.27647696 0.49752239
0.46349510 0.58041631 0.43417253
0.58869675 0.10047306 0.58691044
0.58137314 0.47881108 0.12307915
0.78260193 0.98667291 0.43645501
0.06726708 0.66813268 0.54938384
0.64774127 0.13038497 0.29203500
0.15310645 0.14663823 0.43779887
0.80731460 0.55622705 0.21757273
0.02409091 0.71802655 0.01814382
0.94176815 0.51572687 0.46727328
0.06832071 0.19796767 0.71623482
0.23822796 0.42355287 0.71549133
0.20486871 0.47191704 0.37475250
0.57363242 0.51953504 0.75154244
0.06665471 0.35122127 0.13425019
0.06407642 0.75351257 0.70563076
0.19042803 0.07339693 0.00373912
0.38033563 0.89788288 0.46835287
0.28394961 0.54707753 0.12491247
0.70235601 0.89135737 0.12337787
0.02047917 0.29346236 0.64246515
0.32718187 0.41884237 0.61513909
0.26391011 0.39373165 0.29405711
0.69021738 0.55493502 0.72179583
0.95702274 0.36211976 0.06511683
0.12259411 0.86895379 0.66967927
0.13362829 0.96806686 0.05221428
0.39939008 0.84348231 0.35110444
0.31841486 0.63105960 0.02167100
0.79945759 0.96410708 0.09167006
0.40687506 0.94847215 0.95864421
0.13284431 0.14474513 0.66746284
0.11598764 0.24075934 0.78920448
0.96982263 0.34938884 0.69094810
0.15125406 0.43206509 0.67301326
0.23407838 0.33669076 0.75941010
0.40762903 0.44498047 0.64484401
0.16813091 0.55426501 0.33659776
0.13309851 0.42766890 0.42571477
0.20198726 0.34474133 0.25259463
0.52106292 0.59638143 0.77726335
0.53003070 0.47724534 0.67693902
0.70795523 0.63661264 0.75615771
0.04952297 0.32797350 0.22660165
0.11835184 0.28106922 0.09403939
0.90507752 0.28788513 0.07320022
0.13772100 0.92122822 0.73533908
0.97441125 0.78618178 0.72475828
0.21774403 0.85639845 0.64500337
0.15795133 0.07718244 0.91190058
0.15650350 0.15124557 0.05093590
0.06077229 0.94630445 0.00467686
0.28613390 0.90573304 0.47990063
0.41090004 0.85209173 0.54514812
0.32015395 0.83589263 0.30619592
0.31154528 0.58279833 0.20988164
0.33514379 0.46894202 0.10307650
0.26608089 0.70591494 0.02438531
0.62547186 0.94995956 0.11819777
0.68617926 0.81987191 0.05728385
0.87465584 0.94168410 0.13635730
0.48854691 0.92776233 0.98928097
0.77308703 0.21792279 0.83155764
0.76857384 0.34430942 0.83818622
0.67255518 0.16837894 0.89053991
0.64428399 0.40489822 0.55590510
0.47336488 0.63172899 0.30104738
0.58587072 0.61950843 0.50398172
0.53620735 0.11405297 0.72521825
0.82688035 0.15730226 0.74578796
0.48058822 0.40129206 0.19031785
0.58679811 0.40581871 0.99796288
0.69894297 0.01252687 0.55271298
0.74417190 0.85807536 0.38859801
0.02697892 0.79436263 0.48860866
0.91984270 0.98203051 0.44434241
0.61303949 0.26007691 0.35726450
0.65815400 0.15686882 0.15035236
0.20966964 0.13467345 0.30927875
0.23383453 0.21898424 0.52946914
0.78619450 0.69292421 0.23129793
0.69517307 0.47253818 0.22073967
0.02657217 0.57402679 0.06885133
0.85386305 0.53287342 0.90332078
0.81015528 0.57381135 0.50136850
0.91770305 0.53029714 0.31238023
0.39028507 0.87986571 0.71292596
0.77715765 0.08123004 0.32349485
0.45544657 0.73955436 0.89187463
0.90403011 0.77342242 0.96252359
0.03232856 0.22229706 0.41321404
0.13581735 0.01801870 0.50206781
0.94380524 0.00345770 0.88820941
0.08037691 0.78307787 0.13846453
0.37579364 0.10055106 0.14464920
0.38473986 0.48161263 0.87690715
0.46210261 0.43258228 0.41297418
0.17217255 0.44144585 0.93348150
0.45117507 0.80038734 0.13706916
0.21046798 0.62733240 0.56752256
0.23310262 0.81482408 0.88985431
0.94245867 0.97362094 0.66702559
0.55466660 0.03104825 0.33131106
0.56224027 0.61558323 0.08987545
0.81804476 0.27370706 0.48471056
0.42437458 0.18738537 0.93289346
position of ions in cartesian coordinates (Angst):
10.81871134 0.87244932 8.71129947
10.89985190 3.46256012 5.71756683
2.90797092 5.99189478 9.65103165
4.23924297 2.89566820 6.31695343
3.25673536 6.05601256 5.75661357
4.64285673 3.89573764 3.45135598
6.10593503 2.26276920 9.55539386
7.82295004 6.12896763 6.45749420
1.64236423 5.52179275 0.78467871
10.07843032 5.56895937 0.43898136
1.69781227 8.03655991 9.68108251
0.23717232 10.63041715 6.23169802
4.06705316 0.87925772 0.07976644
1.94701903 10.08555509 1.97404133
5.10294377 0.50450566 4.88142465
5.75801895 8.80665011 3.09667480
4.06098649 1.58300118 3.24088584
5.21408688 7.94972566 0.36379812
8.02420309 9.13868052 2.96798101
9.28366524 10.26717263 10.47842554
4.20188092 9.70470828 9.62229228
9.04643744 1.52875219 1.05475653
5.92546891 4.71983594 9.83107273
9.72975454 5.16029578 8.80148024
7.64898438 3.14288359 5.65564289
5.26883376 6.59794904 4.93550608
6.69207789 1.14213904 6.67177181
6.60882592 5.44293992 1.39911637
8.89631729 11.21611758 4.96145244
0.76466625 7.59507495 6.24518388
7.36327325 1.48216612 3.31974139
1.74045515 1.66692692 4.97672892
9.17724140 6.32297485 2.47328299
0.27385619 8.16224924 0.20625196
10.70565757 5.86258441 5.31178266
0.77664351 2.25042022 8.14188155
2.70808369 4.81478588 8.13342984
2.32886858 5.36457113 4.26004207
6.52083239 5.90587422 8.54324497
0.75770507 3.99254811 1.52610445
0.72839606 8.56564065 8.02133868
2.16471249 0.83434803 0.04250488
4.32350894 10.20678672 5.32405502
3.22782979 6.21896663 1.41995684
7.98411258 10.13260724 1.40251210
0.23279932 3.33596707 7.30329635
3.71927747 4.76123873 6.99266423
3.00002847 4.47578974 3.34272796
7.84612531 6.30828755 8.20509697
10.87906587 4.11643795 0.74022304
1.39360262 9.87793197 7.61265599
1.51903493 11.00461117 0.59355182
4.54011259 9.58838200 3.99122003
3.61961748 7.17364245 0.24634758
9.08792594 10.95959792 1.04206993
4.62519896 10.78186606 10.89749812
1.51012295 1.64540688 7.58746047
1.31850281 2.73685944 8.97137253
11.02457009 3.97171775 7.85443185
1.71939789 4.91154952 7.65055550
2.66091286 3.82737087 8.63268150
4.63376980 5.05836658 7.33033832
1.91124742 6.30067114 3.82631368
1.51301259 4.86157532 4.83936152
2.29611337 3.91888665 2.87139846
5.92324257 6.77943438 8.83563037
6.02518484 5.42514119 7.69518203
8.04776236 7.23676727 8.59570958
0.56295805 3.72827642 2.57592027
1.34537813 3.19508663 1.06900356
10.28857262 3.27256727 0.83211190
1.56555928 10.47216756 8.35905142
11.07673176 8.93701165 8.23877296
2.47523026 9.73520770 7.33214986
1.79552988 0.87738025 10.36613454
1.77907150 1.71930138 0.57901969
0.69083598 10.75722448 0.05316474
3.25265996 10.29602432 5.45532551
4.67095338 9.68625057 6.19703384
3.63938678 9.50210544 3.48071727
3.54152674 6.62502693 2.38585364
3.80978551 5.33075225 1.17173395
3.02470507 8.02456913 0.27720281
7.11012318 10.79877436 1.34362672
7.80022152 9.31998807 0.65118074
9.94275068 10.70470212 1.55005726
5.55361309 10.54644480 11.24576501
8.78815557 2.47726234 9.45282694
8.73685137 3.91397686 9.52817809
7.64534822 1.91406693 10.12331467
7.32397223 4.60272700 6.31931505
5.38102962 7.18125182 3.42219066
6.65995267 7.04233320 5.72907006
6.09539861 1.29651023 8.24400172
9.39965731 1.78815150 8.47783026
5.46314177 4.56173356 2.16346001
6.67049489 4.61319078 11.34445761
7.94531446 0.14240063 6.28302826
8.45945951 9.75427017 4.41743249
0.30668597 9.03000840 5.55431504
10.45641750 11.16334457 5.05111336
6.96879679 2.95645413 4.06124522
7.48164116 1.78322432 1.70914771
2.38344370 1.53091590 3.51576170
2.65814087 2.48932849 6.01880124
8.93715624 7.87689551 2.62930577
7.90245969 5.37163201 2.50928354
0.30206219 6.52531544 0.78267540
9.70638625 6.05749978 10.26860268
9.20953316 6.52286640 5.69936399
10.43209478 6.02821362 3.55101813
4.43661034 10.00197448 8.10426770
8.83442881 0.92339181 3.67736485
5.17734117 8.40696910 10.13848725
10.27666607 8.79196816 10.94159742
0.36749862 2.52698735 4.69725804
1.54391932 0.20482964 5.70731347
10.72881442 0.03930580 10.09682244
0.91369375 8.90172759 1.57401144
4.27187735 1.14302572 1.64431639
4.37357453 5.47478687 9.96834271
5.25300447 4.91742873 4.69453140
1.95719123 5.01818638 10.61145812
5.12878441 9.09849498 1.55814941
2.39251893 7.13127308 6.45137786
2.64982080 9.26260628 10.11552103
10.71350713 11.06774782 7.58248998
6.30523626 0.35294455 3.76621651
6.39133082 6.99771304 1.02166950
9.29921773 3.11139643 5.51000294
4.82412676 2.13012471 10.60477351
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 26745
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 26662
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 26662
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 26662
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 26700
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 26700
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 26700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 26632
maximum and minimum number of plane-waves per node : 26745 26632
maximum number of plane-waves: 26745
maximum index in each direction:
IXMAX= 18 IYMAX= 18 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 514109. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 138233. kBytes
fftplans : 12713. kBytes
grid : 38434. kBytes
one-center: 402. kBytes
wavefun : 294327. 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 527.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 993 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.156
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5320
total energy-change (2. order) : 0.2787092E+04 (-0.2264251E+05)
number of electron 527.0000000 magnetization
augmentation part 527.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -10697.17194225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1324.62133379
PAW double counting = 21435.09572036 -20914.88846958
entropy T*S EENTRO = -0.01621873
eigenvalues EBANDS = -267.96303587
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2787.09150969 eV
energy without entropy = 2787.10772842 energy(sigma->0) = 2787.09691593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6460
total energy-change (2. order) :-0.3436364E+04 (-0.3309394E+04)
number of electron 527.0000000 magnetization
augmentation part 527.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -10697.17194225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1324.62133379
PAW double counting = 21435.09572036 -20914.88846958
entropy T*S EENTRO = -0.04323800
eigenvalues EBANDS = -3704.29953670
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -649.27201041 eV
energy without entropy = -649.22877242 energy(sigma->0) = -649.25759775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) :-0.2967677E+03 (-0.2942019E+03)
number of electron 527.0000000 magnetization
augmentation part 527.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -10697.17194225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1324.62133379
PAW double counting = 21435.09572036 -20914.88846958
entropy T*S EENTRO = -0.05535891
eigenvalues EBANDS = -4001.05514260
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -946.03973722 eV
energy without entropy = -945.98437831 energy(sigma->0) = -946.02128425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) :-0.7044171E+01 (-0.7009314E+01)
number of electron 527.0000000 magnetization
augmentation part 527.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -10697.17194225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1324.62133379
PAW double counting = 21435.09572036 -20914.88846958
entropy T*S EENTRO = -0.05606276
eigenvalues EBANDS = -4008.09860963
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.08390810 eV
energy without entropy = -953.02784534 energy(sigma->0) = -953.06522051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6296
total energy-change (2. order) :-0.2129579E+00 (-0.2125653E+00)
number of electron 527.0000033 magnetization
augmentation part 33.0417240 magnetization
Broyden mixing:
rms(total) = 0.71827E+01 rms(broyden)= 0.71787E+01
rms(prec ) = 0.85253E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -10697.17194225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1324.62133379
PAW double counting = 21435.09572036 -20914.88846958
entropy T*S EENTRO = -0.05607250
eigenvalues EBANDS = -4008.31155782
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.29686603 eV
energy without entropy = -953.24079354 energy(sigma->0) = -953.27817520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) : 0.9729495E+02 (-0.3911747E+02)
number of electron 527.0000023 magnetization
augmentation part 25.6487634 magnetization
Broyden mixing:
rms(total) = 0.35673E+01 rms(broyden)= 0.35656E+01
rms(prec ) = 0.37651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -11732.15000312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1391.49685233
PAW double counting = 36271.03018356 -35767.23406301
entropy T*S EENTRO = -0.05597046
eigenvalues EBANDS = -2926.50303853
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -856.00191728 eV
energy without entropy = -855.94594682 energy(sigma->0) = -855.98326046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6184
total energy-change (2. order) : 0.2365419E+01 (-0.1773721E+01)
number of electron 527.0000020 magnetization
augmentation part 25.1835084 magnetization
Broyden mixing:
rms(total) = 0.15595E+01 rms(broyden)= 0.15593E+01
rms(prec ) = 0.17028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
1.0961 1.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -11851.51754111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1400.65638650
PAW double counting = 51584.90492404 -51081.15472914
entropy T*S EENTRO = -0.04398757
eigenvalues EBANDS = -2813.89567306
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -853.63649839 eV
energy without entropy = -853.59251082 energy(sigma->0) = -853.62183587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) : 0.8867290E+00 (-0.3533154E+00)
number of electron 527.0000019 magnetization
augmentation part 25.3724674 magnetization
Broyden mixing:
rms(total) = 0.65336E+00 rms(broyden)= 0.65329E+00
rms(prec ) = 0.73037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
2.2681 1.0407 1.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -11917.75426962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1406.00957052
PAW double counting = 59869.89968236 -59366.80696017
entropy T*S EENTRO = -0.07103520
eigenvalues EBANDS = -2751.44087928
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.74976944 eV
energy without entropy = -852.67873424 energy(sigma->0) = -852.72609104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6368
total energy-change (2. order) : 0.4372235E-01 (-0.7025600E-01)
number of electron 527.0000020 magnetization
augmentation part 25.2723075 magnetization
Broyden mixing:
rms(total) = 0.17368E+00 rms(broyden)= 0.17362E+00
rms(prec ) = 0.24102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
2.3675 1.1523 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -11985.15704641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1411.10371245
PAW double counting = 65055.27317240 -64552.87539649
entropy T*S EENTRO = -0.05014017
eigenvalues EBANDS = -2688.41447082
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.70604709 eV
energy without entropy = -852.65590692 energy(sigma->0) = -852.68933370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6120
total energy-change (2. order) : 0.3769961E-01 (-0.1610846E-01)
number of electron 527.0000021 magnetization
augmentation part 25.2542025 magnetization
Broyden mixing:
rms(total) = 0.99618E-01 rms(broyden)= 0.99595E-01
rms(prec ) = 0.14789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
2.3840 1.3052 0.9603 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -11997.61132197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1411.98413575
PAW double counting = 65809.20941589 -65306.83677754
entropy T*S EENTRO = -0.03695244
eigenvalues EBANDS = -2676.79096912
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.66834748 eV
energy without entropy = -852.63139504 energy(sigma->0) = -852.65603000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6832
total energy-change (2. order) :-0.3055625E-01 (-0.6539613E-02)
number of electron 527.0000019 magnetization
augmentation part 25.2733118 magnetization
Broyden mixing:
rms(total) = 0.13720E+00 rms(broyden)= 0.13711E+00
rms(prec ) = 0.27747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
2.3835 1.4364 0.9503 0.9503 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -12001.12278919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.14416990
PAW double counting = 65722.35155390 -65219.89931908
entropy T*S EENTRO = -0.07296598
eigenvalues EBANDS = -2673.51367524
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.69890373 eV
energy without entropy = -852.62593775 energy(sigma->0) = -852.67458174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6216
total energy-change (2. order) : 0.2533121E-01 (-0.3021252E-02)
number of electron 527.0000020 magnetization
augmentation part 25.2729442 magnetization
Broyden mixing:
rms(total) = 0.49200E-01 rms(broyden)= 0.49079E-01
rms(prec ) = 0.81050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.4153 1.8695 0.9999 0.9999 0.9758 0.4873 0.4873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -12001.61250030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.18551768
PAW double counting = 65714.76155409 -65212.30364669
entropy T*S EENTRO = -0.04397660
eigenvalues EBANDS = -2673.07464265
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.67357252 eV
energy without entropy = -852.62959592 energy(sigma->0) = -852.65891365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5888
total energy-change (2. order) :-0.2292874E-02 (-0.9103443E-03)
number of electron 527.0000020 magnetization
augmentation part 25.2726780 magnetization
Broyden mixing:
rms(total) = 0.26844E-01 rms(broyden)= 0.26835E-01
rms(prec ) = 0.45992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.4191 2.4191 1.0607 1.0607 0.9386 0.9386 0.5976 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -12004.88220998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.35131987
PAW double counting = 65652.70560274 -65150.21437997
entropy T*S EENTRO = -0.06096266
eigenvalues EBANDS = -2669.98935735
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.67586539 eV
energy without entropy = -852.61490273 energy(sigma->0) = -852.65554451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6440
total energy-change (2. order) :-0.7161556E-03 (-0.4342771E-03)
number of electron 527.0000020 magnetization
augmentation part 25.2712497 magnetization
Broyden mixing:
rms(total) = 0.83077E-02 rms(broyden)= 0.82871E-02
rms(prec ) = 0.13546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.5853 2.4568 1.0065 1.0065 1.1164 1.1164 0.9837 0.5769 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -12007.12922796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.46059330
PAW double counting = 65584.32898873 -65081.81112485
entropy T*S EENTRO = -0.05413159
eigenvalues EBANDS = -2667.88580114
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.67658155 eV
energy without entropy = -852.62244996 energy(sigma->0) = -852.65853768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6560
total energy-change (2. order) :-0.2046318E-03 (-0.1182553E-03)
number of electron 527.0000020 magnetization
augmentation part 25.2721570 magnetization
Broyden mixing:
rms(total) = 0.58667E-02 rms(broyden)= 0.58629E-02
rms(prec ) = 0.95514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.7041 2.4550 1.2997 1.0733 1.0733 1.0071 0.9034 0.9034 0.5906 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -12007.70999574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.48482347
PAW double counting = 65567.16449459 -65064.63692875
entropy T*S EENTRO = -0.05618915
eigenvalues EBANDS = -2667.33711256
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.67678618 eV
energy without entropy = -852.62059703 energy(sigma->0) = -852.65805646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6024
total energy-change (2. order) :-0.1577981E-04 (-0.3516528E-04)
number of electron 527.0000020 magnetization
augmentation part 25.2717709 magnetization
Broyden mixing:
rms(total) = 0.33359E-02 rms(broyden)= 0.33332E-02
rms(prec ) = 0.54242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.9253 2.4408 1.6599 1.1180 1.1180 1.0942 0.9600 0.9600 0.9084 0.5903
0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -12007.99521445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.49903697
PAW double counting = 65566.90145023 -65064.37238236
entropy T*S EENTRO = -0.05446231
eigenvalues EBANDS = -2667.06935199
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.67680196 eV
energy without entropy = -852.62233965 energy(sigma->0) = -852.65864786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) : 0.7792791E-05 (-0.9709928E-05)
number of electron 527.0000020 magnetization
augmentation part 25.2717709 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.97831578
Ewald energy TEWEN = -15782.68591808
-Hartree energ DENC = -12008.21168766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.50757168
PAW double counting = 65569.31726254 -65066.78647429
entropy T*S EENTRO = -0.05519512
eigenvalues EBANDS = -2666.86239327
atomic energy EATOM = 27033.12172426
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.67679417 eV
energy without entropy = -852.62159905 energy(sigma->0) = -852.65839580
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.5201 0.7672 0.7215
(the norm of the test charge is 1.0000)
1 -86.3732 2 -86.5734 3 -85.6642 4 -85.6777 5 -86.0693
6 -85.9659 7 -86.5016 8 -87.2191 9 -86.5065 10 -86.8629
11 -85.4512 12 -86.6428 13 -85.7588 14 -85.1916 15 -85.1688
16 -85.9285 17 -85.8610 18 -86.8856 19 -86.2570 20 -86.2025
21 -85.1725 22 -86.7072 23 -86.3076 24 -86.4944 25 -86.6847
26 -86.2423 27 -86.1359 28 -87.1784 29 -86.5856 30 -86.5582
31 -86.9594 32 -86.6200 33 -86.6945 34 -86.8955 35 -86.8430
36 -51.2700 37 -50.7053 38 -51.4953 39 -51.5711 40 -51.2785
41 -50.9628 42 -50.7035 43 -50.2113 44 -51.0429 45 -51.6514
46 -65.2695 47 -66.3966 48 -65.0277 49 -66.8120 50 -65.4666
51 -66.3483 52 -64.9066 53 -64.6763 54 -65.3497 55 -66.6509
56 -64.2904 57 -34.1663 58 -34.0953 59 -35.8610 60 -33.7747
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 656.97832 656.97832 656.97832
Ewald -4932.46266 -5552.34365 -5298.06092 -746.29821 207.11797 105.21048
Hartree 4087.54065 3965.97748 3954.75200 -486.26553 36.75455 128.95664
E(xc) -2271.21443 -2272.79684 -2272.86190 -0.65106 0.55632 0.34908
Local -6362.15800 -5718.60914 -5951.61233 1201.18197 -205.66239 -226.50294
n-local -101.31268 -115.12426 -94.11197 1.04097 -0.96713 -3.99929
augment 111.11563 116.11059 113.10194 0.47420 -0.57489 -0.11774
Kinetic 8827.87927 8927.38261 8877.09373 27.71807 -34.17346 -18.06407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.3660758 7.5750887 -14.7211255 -2.7995802 3.0509578 -14.1678455
in kB 17.8503647 8.2620964 -16.0562289 -3.0534826 3.3276583 -15.4527703
external PRESSURE = 3.3520774 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1468.95
direct lattice vectors reciprocal lattice vectors
11.367614810 0.000000000 0.000000000 0.087969202 0.000000000 0.000000000
0.000000000 11.367614810 0.000000000 0.000000000 0.087969202 0.000000000
0.000000000 0.000000000 11.367614810 0.000000000 0.000000000 0.087969202
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.330E+02 -.467E+02 -.117E+03 0.654E-12 -.355E-12 -.121E-12 0.331E+02 0.467E+02 0.117E+03 -.563E-01 0.306E-02 0.570E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81871 0.87245 8.71130 -0.799564 1.093571 -1.416731
10.89985 3.46256 5.71757 -0.741176 0.635032 0.893858
2.90797 5.99189 9.65103 -1.069235 -0.286924 -1.092469
4.23924 2.89567 6.31695 0.069063 0.607786 0.066652
3.25674 6.05601 5.75661 2.757179 -2.230799 -1.447140
4.64286 3.89574 3.45136 0.534892 0.912132 0.270300
6.10594 2.26277 9.55539 -0.541845 1.640634 0.444968
7.82295 6.12897 6.45749 0.078561 1.116648 -1.264599
1.64236 5.52179 0.78468 0.436057 -1.993983 1.154615
10.07843 5.56896 0.43898 0.760912 1.534697 0.097637
1.69781 8.03656 9.68108 -1.299248 -0.940373 -1.424425
0.23717 10.63042 6.23170 0.543450 -0.696145 -1.211483
4.06705 0.87926 0.07977 -1.195063 0.682115 -0.636091
1.94702 10.08556 1.97404 0.546894 1.254457 -0.011443
5.10294 0.50451 4.88142 -0.459311 -0.507246 3.202477
5.75802 8.80665 3.09667 -1.573840 -0.576436 -0.092858
4.06099 1.58300 3.24089 -1.134718 0.990639 -1.153028
5.21409 7.94973 0.36380 -1.645509 0.024788 -0.375616
8.02420 9.13868 2.96798 -1.427201 0.873437 1.190732
9.28367 10.26717 10.47843 1.805645 -0.226365 0.001893
4.20188 9.70471 9.62229 0.668272 -0.144474 -0.198248
9.04644 1.52875 1.05476 -1.279221 -0.873474 0.124293
5.92547 4.71984 9.83107 -0.729813 -1.227167 0.975324
9.72975 5.16030 8.80148 -2.303825 0.428487 1.640462
7.64898 3.14288 5.65564 -0.470134 -0.789514 -0.160571
5.26883 6.59795 4.93551 0.792889 -1.101731 -0.439447
6.69208 1.14214 6.67177 -1.528428 1.393344 -0.448301
6.60883 5.44294 1.39912 -0.549307 -2.603761 1.327271
8.89632 11.21612 4.96145 -0.290028 -0.281735 0.195027
0.76467 7.59507 6.24518 0.026271 1.798093 2.244426
7.36327 1.48217 3.31974 -0.620806 2.186763 -0.821734
1.74046 1.66693 4.97673 -0.700556 -0.918914 0.310562
9.17724 6.32297 2.47328 3.079722 -0.853162 0.116215
0.27386 8.16225 0.20625 1.082701 1.013577 -0.433851
10.70566 5.86258 5.31178 -0.885430 0.268235 -2.241648
0.77664 2.25042 8.14188 -0.561558 -0.792964 0.525219
2.70808 4.81479 8.13343 -0.280008 0.119044 -0.780732
2.32887 5.36457 4.26004 0.377363 0.074777 0.876835
6.52083 5.90587 8.54324 -1.368886 0.461870 1.514412
0.75771 3.99255 1.52610 -0.243093 0.847518 -1.113638
0.72840 8.56564 8.02134 0.484259 -0.189737 0.878791
2.16471 0.83435 0.04250 -0.450643 0.031020 -0.904132
4.32351 10.20679 5.32406 0.488598 0.217965 -1.763664
3.22783 6.21897 1.41996 0.021226 1.398178 -2.187851
7.98411 10.13261 1.40251 -1.022628 0.294950 0.418166
0.23280 3.33597 7.30330 -0.244287 -1.478163 -0.789958
3.71928 4.76124 6.99266 -1.134626 0.367902 0.076894
3.00003 4.47579 3.34273 -0.615678 0.355899 1.083285
7.84613 6.30829 8.20510 1.990122 0.160560 -0.802884
10.87907 4.11644 0.74022 -0.301673 -0.902863 0.021436
1.39360 9.87793 7.61266 2.721539 -2.691400 -3.230348
1.51903 11.00461 0.59355 1.061304 1.134303 0.671755
4.54011 9.58838 3.99122 -0.424458 0.046979 0.853496
3.61962 7.17364 0.24635 -0.586996 -0.325399 2.295812
9.08793 10.95960 1.04207 1.677875 0.931793 -1.459658
4.62520 10.78187 10.89750 0.751266 0.048318 -0.329765
1.51012 1.64541 7.58746 0.026223 0.379497 0.154031
1.31850 2.73686 8.97137 -0.214218 -0.381572 0.060065
11.02457 3.97172 7.85443 0.119272 0.328719 0.429190
1.71940 4.91155 7.65056 0.234468 -0.058069 0.131565
2.66091 3.82737 8.63268 0.419630 0.211491 -0.192775
4.63377 5.05837 7.33034 0.022854 0.062083 0.257620
1.91125 6.30067 3.82631 -0.161174 -0.210107 -0.280596
1.51301 4.86158 4.83936 -0.122157 -0.026509 -0.464707
2.29611 3.91889 2.87140 0.293948 -0.365722 -0.003362
5.92324 6.77943 8.83563 0.006209 0.293036 -0.313895
6.02518 5.42514 7.69518 0.124321 0.204892 -0.088129
8.04776 7.23677 8.59571 0.103133 -0.034888 -0.108521
0.56296 3.72828 2.57592 0.044407 0.404628 -0.020150
1.34538 3.19509 1.06900 0.113776 -0.448516 0.037645
10.28857 3.27257 0.83211 0.116028 -0.052571 -0.271449
1.56556 10.47217 8.35905 -0.069863 1.560468 2.439083
11.07673 8.93701 8.23877 0.004599 -0.650591 0.258906
2.47523 9.73521 7.33215 -1.940207 -0.015765 0.440476
1.79553 0.87738 10.36613 0.121394 0.407187 0.111037
1.77907 1.71930 0.57902 0.120898 0.039525 -0.341409
0.69084 10.75722 0.05316 -0.015149 0.097532 -0.202720
3.25266 10.29602 5.45533 -0.344816 0.285842 -0.004007
4.67095 9.68625 6.19703 0.679432 -0.403422 0.475822
3.63939 9.50211 3.48072 0.262914 0.224521 -0.058959
3.54153 6.62503 2.38585 -0.489144 -0.174038 -0.155602
3.80979 5.33075 1.17173 0.365191 -0.098882 0.305673
3.02471 8.02457 0.27720 0.104622 -0.264744 0.302802
7.11012 10.79877 1.34363 -0.332121 -0.390306 0.253440
7.80022 9.31999 0.65118 0.079991 0.215709 -0.022891
9.94275 10.70470 1.55006 0.277043 0.028373 -0.116349
5.55361 10.54644 11.24577 0.060602 0.127081 -0.024993
8.78816 2.47726 9.45283 -3.052628 2.078423 -0.183206
8.73685 3.91398 9.52818 1.432994 -1.350170 -0.788073
7.64535 1.91407 10.12331 1.078796 -0.132885 0.618020
7.32397 4.60273 6.31932 0.541599 -0.571927 -0.234111
5.38103 7.18125 3.42219 0.446638 0.489819 -0.052334
6.65995 7.04233 5.72907 -0.113153 -0.111844 0.403088
6.09540 1.29651 8.24400 0.476059 -0.530359 -1.046580
9.39966 1.78815 8.47783 1.202412 -0.600052 0.798773
5.46314 4.56173 2.16346 0.258605 0.082743 -0.299987
6.67049 4.61319 11.34446 0.283955 1.052421 -0.346150
7.94531 0.14240 6.28303 1.114248 -0.518015 -0.254120
8.45946 9.75427 4.41743 -0.316529 -0.518116 -0.624494
0.30669 9.03001 5.55432 0.202281 0.049703 -0.716755
10.45642 11.16334 5.05111 2.477561 -0.149260 1.866849
6.96880 2.95645 4.06125 1.455431 -0.977398 0.751753
7.48164 1.78322 1.70915 0.699777 -0.310799 -0.267584
2.38344 1.53092 3.51576 0.843586 0.049363 -1.052833
2.65814 2.48933 6.01880 0.220340 0.301999 0.013530
8.93716 7.87690 2.62931 0.123130 0.508679 -0.181767
7.90246 5.37163 2.50928 -2.201276 -0.522591 -0.711186
0.30206 6.52532 0.78268 -1.902381 0.810650 -0.477683
9.70639 6.05750 10.26860 0.625744 -0.401816 0.709428
9.20953 6.52287 5.69936 -0.155734 -0.442959 1.101093
10.43209 6.02821 3.55102 -0.124302 -0.707824 0.915368
4.43661 10.00197 8.10427 -0.790538 -0.029865 0.277933
8.83443 0.92339 3.67736 -0.261948 -0.015906 0.748143
5.17734 8.40697 10.13849 1.431506 -0.086694 1.087576
10.27667 8.79197 10.94160 -0.608028 0.847988 0.761651
0.36750 2.52699 4.69726 0.106387 -0.115269 -0.133172
1.54392 0.20483 5.70731 -1.149356 0.423386 -0.131961
10.72881 0.03931 10.09682 -0.810264 -0.486621 0.987687
0.91369 8.90173 1.57401 -2.035599 -2.603552 -0.837007
4.27188 1.14303 1.64432 0.675393 0.192452 1.996942
4.37357 5.47479 9.96834 4.729910 -1.846845 0.254942
5.25300 4.91743 4.69453 -0.342014 -0.153096 -0.320906
1.95719 5.01819 10.61146 -0.914127 0.364432 1.243713
5.12878 9.09849 1.55815 0.574150 -0.658911 -0.534745
2.39252 7.13127 6.45138 -3.185129 2.581883 0.667010
2.64982 9.26261 10.11552 1.181932 1.326441 -0.714018
10.71351 11.06775 7.58249 -0.248786 0.569588 -0.905273
6.30524 0.35294 3.76622 1.780570 -0.802438 -1.316936
6.39133 6.99771 1.02167 -0.012061 0.445512 -1.286464
9.29922 3.11140 5.51000 -0.103926 -0.116062 -0.032007
4.82413 2.13012 10.60477 0.075405 -1.021875 0.018513
-----------------------------------------------------------------------------------
total drift: -0.004973 0.038174 0.010478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -852.6767941675 eV
energy without entropy= -852.6215990518 energy(sigma->0) = -852.65839580
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) : 0.1175758E+02 (-0.2558696E+03)
number of electron 527.0000003 magnetization
augmentation part 25.5590842 magnetization
free energy = -0.840919219608E+03 energy without entropy= -0.840875547432E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) :-0.1031644E+02 (-0.1222881E+02)
number of electron 526.9999997 magnetization
augmentation part 25.8421898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
0.8006
free energy = -0.851235657700E+03 energy without entropy= -0.851190749463E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6256
total energy-change (2. order) : 0.1377717E+01 (-0.3227780E+00)
number of electron 526.9999996 magnetization
augmentation part 25.5673091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
1.2389 1.2389
free energy = -0.849857940682E+03 energy without entropy= -0.849809403549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------