vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.03.15 08:55:23
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = kainite_222_600_noD2_0.08_e3_accurate
PREC = Accurate
ENCUT = 600
IBRION = 2
NSW = 600
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-03
EDIFFG = -0.080000000000000002
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32
NPAR = 32
POTCAR: PAW_PBE K_sv 06Sep2000
POTCAR: PAW_PBE Mg 13Apr2007
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE K_sv 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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Mg 13Apr2007
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE S 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 Cl 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 K_sv 06Sep2000 :
energy of atom 1 EATOM= -775.0067
kinetic energy error for atom= 0.0006 (will be added to EATOM!!)
PAW_PBE Mg 13Apr2007 :
energy of atom 2 EATOM= -23.0369
kinetic energy error for atom= 0.0000 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 3 EATOM= -276.8230
kinetic energy error for atom= 0.0009 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0013 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.0168 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0004 (will be added to EATOM!!)
POSCAR: kainite_222_600_noD2_0.08_e3_accurate
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 0.691 0.000 0.419- 45 2.78 48 2.78 57 2.93 60 2.93 29 3.22 32 3.22 26 3.34 28 3.38
17 3.47 20 3.47 9 3.91 4 4.26
2 0.309 0.000 0.581- 47 2.78 46 2.78 58 2.93 59 2.93 30 3.22 31 3.22 25 3.34 27 3.38
19 3.47 18 3.47 9 3.91 3 4.26
3 0.193 0.000 0.939- 52 2.79 49 2.79 61 2.83 64 2.83 27 3.09 25 3.16 30 3.22 31 3.22
22 3.39 23 3.39 10 3.88 7 4.25 6 4.25 2 4.26
4 0.807 0.000 0.061- 50 2.79 51 2.79 62 2.83 63 2.83 28 3.09 26 3.16 32 3.22 29 3.22
21 3.39 24 3.39 10 3.88 8 4.25 5 4.25 1 4.26
5 0.888 0.613 0.848- 33 2.82 61 2.83 63 2.84 41 2.84 69 2.88 83 2.92 57 3.08 29 3.09
85 3.27 22 3.41 17 3.56 11 3.68 7 3.92 14 3.97 4 4.25
6 0.499 0.613 0.152- 34 2.82 62 2.83 64 2.84 42 2.84 70 2.88 84 2.92 58 3.08 30 3.09
86 3.27 21 3.41 18 3.56 12 3.68 8 3.92 13 3.97 3 4.25
7 0.112 0.387 0.152- 35 2.82 63 2.83 61 2.84 43 2.84 71 2.88 81 2.92 59 3.08 31 3.09
86 3.27 24 3.41 19 3.56 11 3.68 5 3.92 16 3.97 3 4.25
8 0.501 0.387 0.848- 36 2.82 64 2.83 62 2.84 44 2.84 72 2.88 82 2.92 60 3.08 32 3.09
85 3.27 23 3.41 20 3.56 12 3.68 6 3.92 15 3.97 4 4.25
9 0.500 0.000 0.500- 46 2.04 48 2.04 47 2.04 45 2.04 67 2.09 68 2.09 1 3.91 2 3.91
10 0.000 0.000 0.000- 49 2.04 51 2.04 50 2.04 52 2.04 65 2.16 66 2.16 3 3.88 4 3.88
11 0.000 0.500 0.500- 81 2.04 83 2.04 57 2.06 59 2.06 69 2.08 71 2.08 5 3.68 7 3.68
12 0.500 0.500 0.500- 82 2.04 84 2.04 58 2.06 60 2.06 70 2.08 72 2.08 6 3.68 8 3.68
13 0.752 0.497 0.248- 34 2.02 37 2.04 42 2.07 53 2.08 73 2.11 78 2.13 6 3.97
14 0.751 0.497 0.752- 33 2.02 38 2.04 41 2.07 54 2.08 74 2.11 77 2.13 5 3.97
15 0.248 0.503 0.752- 36 2.02 39 2.04 44 2.07 55 2.08 75 2.11 80 2.13 8 3.97
16 0.249 0.503 0.248- 35 2.02 40 2.04 43 2.07 56 2.08 76 2.11 79 2.13 7 3.97
17 0.766 0.662 0.517- 37 1.47 41 1.47 45 1.47 57 1.48 1 3.47 5 3.56
18 0.572 0.662 0.483- 38 1.47 42 1.47 46 1.47 58 1.48 2 3.47 6 3.56
19 0.234 0.338 0.483- 39 1.47 43 1.47 47 1.47 59 1.48 2 3.47 7 3.56
20 0.428 0.338 0.517- 40 1.47 44 1.47 48 1.47 60 1.48 1 3.47 8 3.56
21 0.734 0.335 0.986- 62 1.46 34 1.48 50 1.48 54 1.48 4 3.39 6 3.41
22 0.931 0.335 0.014- 61 1.46 33 1.48 49 1.48 53 1.48 3 3.39 5 3.41
23 0.266 0.665 0.014- 64 1.46 36 1.48 52 1.48 56 1.48 3 3.39 8 3.41
24 0.069 0.665 0.986- 63 1.46 35 1.48 51 1.48 55 1.48 4 3.39 7 3.41
25 0.212 0.000 0.274- 3 3.16 2 3.34
26 0.788 0.000 0.726- 4 3.16 1 3.34
27 0.140 0.000 0.623- 3 3.09 2 3.38
28 0.860 0.000 0.377- 4 3.09 1 3.38
29 0.789 0.780 0.136- 5 3.09 4 3.22 1 3.22
30 0.431 0.780 0.864- 6 3.09 3 3.22 2 3.22
31 0.211 0.220 0.864- 7 3.09 3 3.22 2 3.22
32 0.569 0.220 0.136- 8 3.09 4 3.22 1 3.22
33 0.839 0.465 0.915- 22 1.48 14 2.02 5 2.82
34 0.696 0.465 0.085- 21 1.48 13 2.02 6 2.82
35 0.161 0.535 0.085- 24 1.48 16 2.02 7 2.82
36 0.304 0.535 0.915- 23 1.48 15 2.02 8 2.82
37 0.803 0.537 0.414- 17 1.47 13 2.04
38 0.660 0.537 0.586- 18 1.47 14 2.04
39 0.197 0.463 0.586- 19 1.47 15 2.04
40 0.340 0.463 0.414- 20 1.47 16 2.04
41 0.763 0.624 0.657- 17 1.47 14 2.07 5 2.84
42 0.613 0.624 0.343- 18 1.47 13 2.07 6 2.84
43 0.237 0.376 0.343- 19 1.47 16 2.07 7 2.84
44 0.387 0.376 0.657- 20 1.47 15 2.07 8 2.84
45 0.659 0.828 0.471- 17 1.47 9 2.04 1 2.78
46 0.512 0.828 0.529- 18 1.47 9 2.04 2 2.78
47 0.341 0.172 0.529- 19 1.47 9 2.04 2 2.78
48 0.488 0.172 0.471- 20 1.47 9 2.04 1 2.78
49 0.985 0.173 0.963- 22 1.48 10 2.04 3 2.79
50 0.842 0.173 0.037- 21 1.48 10 2.04 4 2.79
51 0.015 0.827 0.037- 24 1.48 10 2.04 4 2.79
52 0.158 0.827 0.963- 23 1.48 10 2.04 3 2.79
53 0.892 0.369 0.156- 22 1.48 13 2.08
54 0.739 0.369 0.844- 21 1.48 14 2.08
55 0.108 0.631 0.844- 24 1.48 15 2.08
56 0.261 0.631 0.156- 23 1.48 16 2.08
57 0.840 0.665 0.526- 17 1.48 11 2.06 1 2.93 5 3.08
58 0.495 0.665 0.474- 18 1.48 12 2.06 2 2.93 6 3.08
59 0.160 0.335 0.474- 19 1.48 11 2.06 2 2.93 7 3.08
60 0.505 0.335 0.526- 20 1.48 12 2.06 1 2.93 8 3.08
61 0.006 0.333 0.018- 22 1.46 5 2.83 3 2.83 7 2.84
62 0.660 0.333 0.982- 21 1.46 6 2.83 4 2.83 8 2.84
63 0.994 0.667 0.982- 24 1.46 7 2.83 4 2.83 5 2.84
64 0.340 0.667 0.018- 23 1.46 8 2.83 3 2.83 6 2.84
65 0.040 0.000 0.219- 87 1.00 89 1.00 10 2.16
66 0.960 0.000 0.781- 88 1.00 90 1.00 10 2.16
67 0.521 0.000 0.720- 93 1.00 91 1.00 9 2.09
68 0.479 0.000 0.280- 94 1.00 92 1.00 9 2.09
69 0.039 0.348 0.652- 99 1.00 95 1.00 11 2.08 5 2.88
70 0.614 0.348 0.348- 100 1.00 96 1.00 12 2.08 6 2.88
71 0.961 0.652 0.348- 101 1.00 97 1.00 11 2.08 7 2.88
72 0.386 0.652 0.652- 102 1.00 98 1.00 12 2.08 8 2.88
73 0.667 0.717 0.147- 103 1.00 107 1.00 13 2.11
74 0.616 0.717 0.853- 104 1.00 108 1.00 14 2.11
75 0.333 0.283 0.853- 105 1.00 109 1.00 15 2.11
76 0.384 0.283 0.147- 106 1.00 110 1.00 16 2.11
77 0.884 0.271 0.648- 111 1.00 115 1.00 14 2.13
78 0.845 0.271 0.352- 112 1.00 116 1.00 13 2.13
79 0.116 0.729 0.352- 113 1.00 117 1.00 16 2.13
80 0.155 0.729 0.648- 114 1.00 118 1.00 15 2.13
81 0.011 0.372 0.343- 123 1.00 119 1.00 11 2.04 7 2.92
82 0.617 0.372 0.657- 124 1.00 120 1.00 12 2.04 8 2.92
83 0.989 0.628 0.657- 125 1.00 121 1.00 11 2.04 5 2.92
84 0.383 0.628 0.343- 126 1.00 122 1.00 12 2.04 6 2.92
85 0.647 0.000 0.842- 129 1.00 127 1.00 5 3.27 8 3.27
86 0.353 0.000 0.158- 130 1.00 128 1.00 6 3.27 7 3.27
87 0.091 0.000 0.231- 65 1.00
88 0.909 0.000 0.769- 66 1.00
89 0.014 0.000 0.305- 65 1.00
90 0.986 0.000 0.695- 66 1.00
91 0.571 0.000 0.753- 67 1.00
92 0.429 0.000 0.247- 68 1.00
93 0.500 0.000 0.812- 67 1.00
94 0.500 0.000 0.188- 68 1.00
95 0.097 0.300 0.724- 69 1.00
96 0.603 0.300 0.276- 70 1.00
97 0.903 0.700 0.276- 71 1.00
98 0.397 0.700 0.724- 72 1.00
99 0.057 0.250 0.634- 69 1.00
100 0.693 0.250 0.366- 70 1.00
101 0.943 0.750 0.366- 71 1.00
102 0.307 0.750 0.634- 72 1.00
103 0.711 0.730 0.140- 73 1.00
104 0.559 0.730 0.860- 74 1.00
105 0.289 0.270 0.860- 75 1.00
106 0.441 0.270 0.140- 76 1.00
107 0.600 0.808 0.198- 73 1.00
108 0.592 0.808 0.802- 74 1.00
109 0.400 0.192 0.802- 75 1.00
110 0.408 0.192 0.198- 76 1.00
111 0.958 0.214 0.651- 77 1.00
112 0.829 0.214 0.349- 78 1.00
113 0.042 0.786 0.349- 79 1.00
114 0.171 0.786 0.651- 80 1.00
115 0.898 0.188 0.695- 77 1.00
116 0.914 0.188 0.305- 78 1.00
117 0.102 0.812 0.305- 79 1.00
118 0.086 0.812 0.695- 80 1.00
119 0.075 0.251 0.327- 81 1.00
120 0.674 0.251 0.673- 82 1.00
121 0.925 0.749 0.673- 83 1.00
122 0.326 0.749 0.327- 84 1.00
123 0.948 0.410 0.293- 81 1.00
124 0.642 0.410 0.707- 82 1.00
125 0.052 0.590 0.707- 83 1.00
126 0.358 0.590 0.293- 84 1.00
127 0.692 0.000 0.801- 85 1.00
128 0.308 0.000 0.199- 86 1.00
129 0.649 0.000 0.947- 85 1.00
130 0.351 0.000 0.053- 86 1.00
LATTYP: Found a base centered monoclinic cell.
ALAT = 19.6742000000
B/A-ratio = 0.8225188318
C/A-ratio = 0.4824287643
COS(beta) = -0.0850691279
Lattice vectors:
A1 = ( 9.8371000000, -8.0912000000, 0.0000000000)
A2 = ( 9.8371000000, 8.0912000000, 0.0000000000)
A3 = ( -0.8074251200, 0.0000000000, 9.4569941600)
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
base centered monoclinic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_2h.
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
base centered monoclinic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_2h.
Subroutine INISYM returns: Found 4 space group operations
(whereof 4 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1505.4389
direct lattice vectors reciprocal lattice vectors
19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624
9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000
-0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844
length of vectors
19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844
position of ions in fractional coordinates (direct lattice)
0.691460000 0.000000000 0.419400000
0.308540000 0.000000000 0.580600000
0.192740000 0.000000000 0.939440000
0.807260000 0.000000000 0.060560000
0.888260000 0.612660000 0.847730000
0.499080000 0.612660000 0.152270000
0.111740000 0.387340000 0.152270000
0.500920000 0.387340000 0.847730000
0.500000000 0.000000000 0.500000000
0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.500000000
0.751640000 0.497000000 0.248220000
0.751360000 0.497000000 0.751780000
0.248360000 0.503000000 0.751780000
0.248640000 0.503000000 0.248220000
0.765900000 0.662460000 0.516960000
0.571640000 0.662460000 0.483040000
0.234100000 0.337540000 0.483040000
0.428360000 0.337540000 0.516960000
0.733990000 0.335000000 0.986470000
0.931010000 0.335000000 0.013530000
0.266010000 0.665000000 0.013530000
0.068990000 0.665000000 0.986470000
0.212370000 0.000000000 0.273540000
0.787630000 0.000000000 0.726460000
0.139660000 0.000000000 0.623040000
0.860340000 0.000000000 0.376960000
0.789240000 0.779560000 0.135600000
0.431200000 0.779560000 0.864400000
0.210760000 0.220440000 0.864400000
0.568800000 0.220440000 0.135600000
0.838750000 0.465340000 0.915390000
0.695910000 0.465340000 0.084610000
0.161250000 0.534660000 0.084610000
0.304090000 0.534660000 0.915390000
0.802800000 0.536940000 0.414190000
0.660260000 0.536940000 0.585810000
0.197200000 0.463060000 0.585810000
0.339740000 0.463060000 0.414190000
0.763030000 0.624260000 0.657470000
0.612710000 0.624260000 0.342530000
0.236970000 0.375740000 0.342530000
0.387290000 0.375740000 0.657470000
0.659410000 0.828200000 0.471410000
0.512390000 0.828200000 0.528590000
0.340590000 0.171800000 0.528590000
0.487610000 0.171800000 0.471410000
0.985270000 0.172720000 0.963080000
0.842010000 0.172720000 0.036920000
0.014730000 0.827280000 0.036920000
0.157990000 0.827280000 0.963080000
0.892230000 0.368580000 0.156360000
0.739190000 0.368580000 0.843640000
0.107770000 0.631420000 0.843640000
0.260810000 0.631420000 0.156360000
0.839970000 0.665220000 0.526210000
0.494810000 0.665220000 0.473790000
0.160030000 0.334780000 0.473790000
0.505190000 0.334780000 0.526210000
0.006410000 0.333200000 0.017790000
0.660390000 0.333200000 0.982210000
0.993590000 0.666800000 0.982210000
0.339610000 0.666800000 0.017790000
0.040070000 0.000000000 0.219130000
0.959930000 0.000000000 0.780870000
0.520950000 0.000000000 0.719990000
0.479050000 0.000000000 0.280010000
0.038650000 0.347820000 0.651940000
0.613530000 0.347820000 0.348060000
0.961350000 0.652180000 0.348060000
0.386470000 0.652180000 0.651940000
0.667320000 0.716940000 0.146570000
0.615740000 0.716940000 0.853430000
0.332680000 0.283060000 0.853430000
0.384260000 0.283060000 0.146570000
0.884290000 0.270980000 0.648430000
0.844730000 0.270980000 0.351570000
0.115710000 0.729020000 0.351570000
0.155270000 0.729020000 0.648430000
0.010660000 0.371980000 0.342530000
0.617360000 0.371980000 0.657470000
0.989340000 0.628020000 0.657470000
0.382640000 0.628020000 0.342530000
0.646900000 0.000000000 0.842000000
0.353100000 0.000000000 0.158000000
0.091000000 0.000000000 0.231000000
0.909000000 0.000000000 0.769000000
0.014000000 0.000000000 0.305000000
0.986000000 0.000000000 0.695000000
0.570600000 0.000000000 0.753000000
0.429400000 0.000000000 0.247000000
0.500000000 0.000000000 0.812000000
0.500000000 0.000000000 0.188000000
0.096900000 0.300000000 0.724000000
0.603100000 0.300000000 0.276000000
0.903100000 0.700000000 0.276000000
0.396900000 0.700000000 0.724000000
0.057400000 0.249800000 0.634000000
0.692800000 0.249800000 0.366000000
0.942600000 0.750200000 0.366000000
0.307200000 0.750200000 0.634000000
0.710800000 0.730000000 0.140000000
0.559200000 0.730000000 0.860000000
0.289200000 0.270000000 0.860000000
0.440800000 0.270000000 0.140000000
0.600100000 0.807800000 0.198000000
0.592100000 0.807800000 0.802000000
0.399900000 0.192200000 0.802000000
0.407900000 0.192200000 0.198000000
0.957800000 0.213600000 0.651000000
0.828600000 0.213600000 0.349000000
0.042200000 0.786400000 0.349000000
0.171400000 0.786400000 0.651000000
0.897700000 0.187800000 0.695000000
0.914500000 0.187800000 0.305000000
0.102300000 0.812200000 0.305000000
0.085500000 0.812200000 0.695000000
0.075200000 0.250800000 0.327000000
0.674000000 0.250800000 0.673000000
0.924800000 0.749200000 0.673000000
0.326000000 0.749200000 0.327000000
0.947800000 0.410000000 0.293000000
0.642200000 0.410000000 0.707000000
0.052200000 0.590000000 0.707000000
0.357800000 0.590000000 0.293000000
0.692100000 0.000000000 0.801000000
0.307900000 0.000000000 0.199000000
0.649000000 0.000000000 0.947300000
0.351000000 0.000000000 0.052700000
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
----------------------------------------------------------------------------------------
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)
0.025413994 -0.030897765 0.002169812 0.500000000 -0.000000000 0.000000000
0.000000000 0.061795531 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.052870922 0.000000000 0.000000000 0.500000000
Length of vectors
0.040065585 0.061795531 0.052870922
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 6 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025414 -0.030898 0.002170 2.000000
0.000000 0.061796 0.000000 1.000000
0.000000 0.000000 0.052871 1.000000
0.025414 -0.030898 0.055041 2.000000
0.000000 0.061796 0.052871 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352
number of dos NEDOS = 301 number of ions NIONS = 130
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 42936
dimension x,y,z NGX = 160 NGY = 108 NGZ = 80
dimension x,y,z NGXF= 320 NGYF= 216 NGZF= 160
support grid NGXF= 320 NGYF= 216 NGZF= 160
ions per type = 8 8 8 8 54 44
NGX,Y,Z is equivalent to a cutoff of 13.52, 14.10, 14.01 a.u.
NGXF,Y,Z is equivalent to a cutoff of 27.04, 28.19, 28.02 a.u.
SYSTEM = kainite_222_600_noD2_0.08_e3_accurate
POSCAR = kainite_222_600_noD2_0.08_e3_accurate
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 600.0 eV 44.10 Ry 6.64 a.u. 39.29 25.44 18.96*2*pi/ulx,y,z
ENINI = 600.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-02 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 = -.8E-01 stopping-criterion for IOM
NSW = 600 number of steps for IOM
NBLOCK = 1; KBLOCK = 600 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 = 3 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= -0.885E-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 = 39.10 24.30 32.07 35.45 16.00 1.00
Ionic Valenz
ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 560.0000 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 = 0; SIGMA = 0.05 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 = 0.71E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.58 78.15
Fermi-wavevector in a.u.,A,eV,Ry = 1.177379 2.224925 18.860701 1.386222
Thomas-Fermi vector in A = 2.313727
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
--------------------------------------------------------------------------------------------------------
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 72
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 600.00
volume of cell : 1505.44
direct lattice vectors reciprocal lattice vectors
19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624
9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000
-0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844
length of vectors
19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02541399 -0.03089777 0.00216981 0.250
0.00000000 0.06179553 0.00000000 0.125
0.00000000 0.00000000 0.05287092 0.125
0.02541399 -0.03089777 0.05504073 0.250
0.00000000 0.06179553 0.05287092 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 0.250
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.69146000 0.00000000 0.41940000
0.30854000 0.00000000 0.58060000
0.19274000 0.00000000 0.93944000
0.80726000 0.00000000 0.06056000
0.88826000 0.61266000 0.84773000
0.49908000 0.61266000 0.15227000
0.11174000 0.38734000 0.15227000
0.50092000 0.38734000 0.84773000
0.50000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.75164000 0.49700000 0.24822000
0.75136000 0.49700000 0.75178000
0.24836000 0.50300000 0.75178000
0.24864000 0.50300000 0.24822000
0.76590000 0.66246000 0.51696000
0.57164000 0.66246000 0.48304000
0.23410000 0.33754000 0.48304000
0.42836000 0.33754000 0.51696000
0.73399000 0.33500000 0.98647000
0.93101000 0.33500000 0.01353000
0.26601000 0.66500000 0.01353000
0.06899000 0.66500000 0.98647000
0.21237000 0.00000000 0.27354000
0.78763000 0.00000000 0.72646000
0.13966000 0.00000000 0.62304000
0.86034000 0.00000000 0.37696000
0.78924000 0.77956000 0.13560000
0.43120000 0.77956000 0.86440000
0.21076000 0.22044000 0.86440000
0.56880000 0.22044000 0.13560000
0.83875000 0.46534000 0.91539000
0.69591000 0.46534000 0.08461000
0.16125000 0.53466000 0.08461000
0.30409000 0.53466000 0.91539000
0.80280000 0.53694000 0.41419000
0.66026000 0.53694000 0.58581000
0.19720000 0.46306000 0.58581000
0.33974000 0.46306000 0.41419000
0.76303000 0.62426000 0.65747000
0.61271000 0.62426000 0.34253000
0.23697000 0.37574000 0.34253000
0.38729000 0.37574000 0.65747000
0.65941000 0.82820000 0.47141000
0.51239000 0.82820000 0.52859000
0.34059000 0.17180000 0.52859000
0.48761000 0.17180000 0.47141000
0.98527000 0.17272000 0.96308000
0.84201000 0.17272000 0.03692000
0.01473000 0.82728000 0.03692000
0.15799000 0.82728000 0.96308000
0.89223000 0.36858000 0.15636000
0.73919000 0.36858000 0.84364000
0.10777000 0.63142000 0.84364000
0.26081000 0.63142000 0.15636000
0.83997000 0.66522000 0.52621000
0.49481000 0.66522000 0.47379000
0.16003000 0.33478000 0.47379000
0.50519000 0.33478000 0.52621000
0.00641000 0.33320000 0.01779000
0.66039000 0.33320000 0.98221000
0.99359000 0.66680000 0.98221000
0.33961000 0.66680000 0.01779000
0.04007000 0.00000000 0.21913000
0.95993000 0.00000000 0.78087000
0.52095000 0.00000000 0.71999000
0.47905000 0.00000000 0.28001000
0.03865000 0.34782000 0.65194000
0.61353000 0.34782000 0.34806000
0.96135000 0.65218000 0.34806000
0.38647000 0.65218000 0.65194000
0.66732000 0.71694000 0.14657000
0.61574000 0.71694000 0.85343000
0.33268000 0.28306000 0.85343000
0.38426000 0.28306000 0.14657000
0.88429000 0.27098000 0.64843000
0.84473000 0.27098000 0.35157000
0.11571000 0.72902000 0.35157000
0.15527000 0.72902000 0.64843000
0.01066000 0.37198000 0.34253000
0.61736000 0.37198000 0.65747000
0.98934000 0.62802000 0.65747000
0.38264000 0.62802000 0.34253000
0.64690000 0.00000000 0.84200000
0.35310000 0.00000000 0.15800000
0.09100000 0.00000000 0.23100000
0.90900000 0.00000000 0.76900000
0.01400000 0.00000000 0.30500000
0.98600000 0.00000000 0.69500000
0.57060000 0.00000000 0.75300000
0.42940000 0.00000000 0.24700000
0.50000000 0.00000000 0.81200000
0.50000000 0.00000000 0.18800000
0.09690000 0.30000000 0.72400000
0.60310000 0.30000000 0.27600000
0.90310000 0.70000000 0.27600000
0.39690000 0.70000000 0.72400000
0.05740000 0.24980000 0.63400000
0.69280000 0.24980000 0.36600000
0.94260000 0.75020000 0.36600000
0.30720000 0.75020000 0.63400000
0.71080000 0.73000000 0.14000000
0.55920000 0.73000000 0.86000000
0.28920000 0.27000000 0.86000000
0.44080000 0.27000000 0.14000000
0.60010000 0.80780000 0.19800000
0.59210000 0.80780000 0.80200000
0.39990000 0.19220000 0.80200000
0.40790000 0.19220000 0.19800000
0.95780000 0.21360000 0.65100000
0.82860000 0.21360000 0.34900000
0.04220000 0.78640000 0.34900000
0.17140000 0.78640000 0.65100000
0.89770000 0.18780000 0.69500000
0.91450000 0.18780000 0.30500000
0.10230000 0.81220000 0.30500000
0.08550000 0.81220000 0.69500000
0.07520000 0.25080000 0.32700000
0.67400000 0.25080000 0.67300000
0.92480000 0.74920000 0.67300000
0.32600000 0.74920000 0.32700000
0.94780000 0.41000000 0.29300000
0.64220000 0.41000000 0.70700000
0.05220000 0.59000000 0.70700000
0.35780000 0.59000000 0.29300000
0.69210000 0.00000000 0.80100000
0.30790000 0.00000000 0.19900000
0.64900000 0.00000000 0.94730000
0.35100000 0.00000000 0.05270000
position of ions in cartesian coordinates (Angst):
13.26528824 0.00000000 3.96626335
5.60148664 0.00000000 5.49073081
3.03347785 0.00000000 8.88427859
15.83329703 0.00000000 0.57271557
22.81812408 4.95715459 8.01697766
15.72285080 4.95715459 1.44001650
5.88575080 3.13404541 1.44001650
12.98102408 3.13404541 8.01697766
9.43338744 0.00000000 4.72849708
0.00000000 0.00000000 0.00000000
4.51483744 4.04560000 4.72849708
14.35193744 4.04560000 4.72849708
19.47653532 4.02132640 2.34741509
19.06443956 4.02132640 7.10957907
9.22733956 4.06987360 7.10957907
9.63943532 4.06987360 2.34741509
21.16774856 5.36009635 4.88888770
17.37322632 5.36009635 4.56810646
7.53612632 2.73110365 4.56810646
11.33064856 2.73110365 4.88888770
16.93959390 2.71055200 9.32904103
21.60138098 2.71055200 0.12795313
11.76428098 5.38064800 0.12795313
7.10249390 5.38064800 9.32904103
3.95734679 0.00000000 2.58686618
14.90942809 0.00000000 6.87012798
2.24464063 0.00000000 5.89208564
16.62213425 0.00000000 3.56490852
23.08678844 6.30757587 1.28236841
15.45418644 6.30757587 8.17462575
5.61708644 1.78362413 8.17462575
13.24968844 1.78362413 1.28236841
20.34022248 3.76515901 8.65683788
18.20075240 3.76515901 0.80015628
8.36365240 4.32604099 0.80015628
10.50312248 4.32604099 8.65683788
20.74195282 4.34448893 3.91699241
17.79902206 4.34448893 5.54000175
7.96192206 3.74671107 5.54000175
10.90485282 3.74671107 3.91699241
20.62205508 5.05101251 6.21768995
17.91891980 5.05101251 3.23930421
8.08181980 3.04018749 3.23930421
10.78495508 3.04018749 6.21768995
20.73982217 6.70113184 4.45812162
17.80115271 6.70113184 4.99887254
7.96405271 1.39006816 4.99887254
10.90272217 1.39006816 4.45812162
20.30584796 1.39751206 9.10784194
18.23512692 1.39751206 0.34915222
8.39802692 6.69368794 0.34915222
10.46874796 6.69368794 9.10784194
21.05342079 2.98225450 1.47869561
17.48755409 2.98225450 7.97829855
7.65045409 5.10894550 7.97829855
11.21632079 5.10894550 1.47869561
22.64469826 5.38242806 4.97636490
15.89627662 5.38242806 4.48062926
6.05917662 2.70877194 4.48062926
12.80759826 2.70877194 4.97636490
3.38946925 2.69598784 0.16823993
15.47730563 2.69598784 9.28875423
25.31440563 5.39521216 9.28875423
13.22656925 5.39521216 0.16823993
0.61141413 0.00000000 2.07231113
18.25536075 0.00000000 7.38468303
9.66793648 0.00000000 6.80894123
9.19883840 0.00000000 2.64805293
3.65555522 2.81428118 6.16539277
15.21121966 2.81428118 3.29160139
25.04831966 5.27691882 3.29160139
13.49265522 5.27691882 6.16539277
20.06325332 5.80090493 1.38611163
18.47772156 5.80090493 8.07088253
8.64062156 2.29029507 8.07088253
10.22615332 2.29029507 1.38611163
19.53979701 2.19255338 6.13219872
19.00117787 2.19255338 3.32479544
9.16407787 5.89864662 3.32479544
9.70269701 5.89864662 6.13219872
3.59236410 3.00976458 3.23930421
15.27441078 3.00976458 6.21768995
25.11151078 5.08143542 6.21768995
13.42946410 5.08143542 3.23930421
12.04738803 0.00000000 7.96278908
6.81938685 0.00000000 1.49420508
1.60383700 0.00000000 2.18456565
17.26293788 0.00000000 7.27242851
0.02917414 0.00000000 2.88438322
18.83760074 0.00000000 6.57261094
10.61810740 0.00000000 7.12111660
8.24866748 0.00000000 2.33587756
9.18147080 0.00000000 7.67907926
9.68530408 0.00000000 1.77791490
4.27298419 2.42736000 6.84686377
14.59379069 2.42736000 2.61013039
24.43089069 5.66384000 2.61013039
14.11008419 5.66384000 6.84686377
3.07469913 2.02118176 5.99573430
15.79207575 2.02118176 3.46125986
25.62917575 6.07001824 3.46125986
12.91179913 6.07001824 5.99573430
21.05246484 5.90657600 1.32397918
17.48851004 5.90657600 8.13301498
7.65141004 2.18462400 8.13301498
11.21536484 2.18462400 1.32397918
19.59302663 6.53607136 1.87248484
18.94794825 6.53607136 7.58450932
9.11084825 1.55512864 7.58450932
9.75592663 1.55512864 1.87248484
20.41951957 1.72828032 6.15650320
18.12145531 1.72828032 3.30049096
8.28435531 6.36291968 3.30049096
10.58241957 6.36291968 6.15650320
18.94777626 1.51952736 6.57261094
19.59319862 1.51952736 2.88438322
9.75609862 6.57167264 2.88438322
9.11067626 6.57167264 6.57261094
3.68261651 2.02927296 3.09243709
15.18415837 2.02927296 6.36455707
25.02125837 6.06192704 6.36455707
13.51971651 6.06192704 3.09243709
22.44384220 3.31739200 2.77089929
16.09713268 3.31739200 6.68609487
6.26003268 4.77380800 6.68609487
12.60674220 4.77380800 2.77089929
12.96976630 0.00000000 7.57505232
5.89700858 0.00000000 1.88194184
12.00368198 0.00000000 8.95861057
6.86309290 0.00000000 0.49838359
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50293
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 50200
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 50192
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 50288
k-point 5 : 0.5000 0.0000 0.5000 plane waves: 50258
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 50230
maximum and minimum number of plane-waves per node : 50293 50192
maximum number of plane-waves: 50293
maximum index in each direction:
IXMAX= 39 IYMAX= 25 IZMAX= 18
IXMIN= -39 IYMIN= -25 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
NGX is ok and might be reduce to 160
NGY is ok and might be reduce to 108
NGZ is ok and might be reduce to 80
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 481894. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 292970. kBytes
fftplans : 17395. kBytes
grid : 86307. kBytes
one-center: 1054. kBytes
wavefun : 54168. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 79 NGY = 51 NGZ = 37
(NGX =320 NGY =216 NGZ =160)
gives a total of 149073 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1367 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 3x 4x 3
Maximum number of reciprocal cells 4x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.4466425E+04 (-0.3070461E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -13033.94705628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1785.90888258
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.02232480
eigenvalues EBANDS = -672.47954151
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4466.42491425 eV
energy without entropy = 4466.44723905 energy(sigma->0) = 4466.43607665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.4820321E+04 (-0.4707687E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -13033.94705628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1785.90888258
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5492.82247800
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.89569744 eV
energy without entropy = -353.89569744 energy(sigma->0) = -353.89569744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5568
total energy-change (2. order) :-0.3892733E+03 (-0.3876854E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -13033.94705628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1785.90888258
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5882.09579703
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -743.16901647 eV
energy without entropy = -743.16901647 energy(sigma->0) = -743.16901647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) :-0.7972638E+01 (-0.7951858E+01)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -13033.94705628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1785.90888258
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5890.06843465
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -751.14165409 eV
energy without entropy = -751.14165409 energy(sigma->0) = -751.14165409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.5103764E+00 (-0.5102237E+00)
number of electron 559.9999988 magnetization
augmentation part 42.6892157 magnetization
Broyden mixing:
rms(total) = 0.13262E+02 rms(broyden)= 0.13262E+02
rms(prec ) = 0.13766E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -13033.94705628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1785.90888258
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5890.57881103
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -751.65203048 eV
energy without entropy = -751.65203048 energy(sigma->0) = -751.65203048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) : 0.7782670E+02 (-0.3254821E+02)
number of electron 559.9999989 magnetization
augmentation part 35.3918188 magnetization
Broyden mixing:
rms(total) = 0.76876E+01 rms(broyden)= 0.76874E+01
rms(prec ) = 0.77324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
1.7233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -13882.55362062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.13949725
PAW double counting = 41948.62685745 -41589.08312732
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5000.56509933
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.82533414 eV
energy without entropy = -673.82533414 energy(sigma->0) = -673.82533414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5344
total energy-change (2. order) :-0.8230645E-01 (-0.2151825E+01)
number of electron 559.9999989 magnetization
augmentation part 35.0194189 magnetization
Broyden mixing:
rms(total) = 0.12417E+01 rms(broyden)= 0.12417E+01
rms(prec ) = 0.12958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
1.1392 1.6693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -14054.09327445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1857.53562407
PAW double counting = 61849.13513614 -61491.90290450
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4839.19238029
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.90764059 eV
energy without entropy = -673.90764059 energy(sigma->0) = -673.90764059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.1645508E+00 (-0.1242309E+00)
number of electron 559.9999989 magnetization
augmentation part 35.2746109 magnetization
Broyden mixing:
rms(total) = 0.40236E+00 rms(broyden)= 0.40236E+00
rms(prec ) = 0.44772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
1.0713 2.0558 1.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -14066.26502236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1858.43447406
PAW double counting = 64889.23989484 -64532.82000885
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4826.94258593
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.74308980 eV
energy without entropy = -673.74308980 energy(sigma->0) = -673.74308980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.2644029E-02 (-0.2401557E-01)
number of electron 559.9999989 magnetization
augmentation part 35.2252418 magnetization
Broyden mixing:
rms(total) = 0.10529E+00 rms(broyden)= 0.10529E+00
rms(prec ) = 0.12867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
2.3938 1.6411 1.0947 1.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -14109.14838722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1861.42939276
PAW double counting = 66435.81113133 -66080.51352789
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4785.92921320
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.74044578 eV
energy without entropy = -673.74044578 energy(sigma->0) = -673.74044578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5856
total energy-change (2. order) :-0.7697192E-02 (-0.5859867E-02)
number of electron 559.9999989 magnetization
augmentation part 35.1992558 magnetization
Broyden mixing:
rms(total) = 0.53664E-01 rms(broyden)= 0.53662E-01
rms(prec ) = 0.64318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.3235 1.9948 1.1986 1.1986 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -14120.74157762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.17885178
PAW double counting = 66757.16880710 -66401.97488423
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4774.98949844
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.74814297 eV
energy without entropy = -673.74814297 energy(sigma->0) = -673.74814297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5024
total energy-change (2. order) :-0.2644517E-02 (-0.1184001E-02)
number of electron 559.9999989 magnetization
augmentation part 35.2087376 magnetization
Broyden mixing:
rms(total) = 0.25619E-01 rms(broyden)= 0.25618E-01
rms(prec ) = 0.33780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
2.5766 2.2092 1.4331 1.0449 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -14122.83612453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.24312777
PAW double counting = 66695.40716274 -66340.08970874
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4773.08540317
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.75078748 eV
energy without entropy = -673.75078748 energy(sigma->0) = -673.75078748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.2800126E-03 (-0.4161454E-03)
number of electron 559.9999989 magnetization
augmentation part 35.2087376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.99627707
Ewald energy TEWEN = -20916.12196329
-Hartree energ DENC = -14126.16482767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1862.39514572
PAW double counting = 66682.29202848 -66326.93579477
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4769.94777771
atomic energy EATOM = 35773.73584466
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.75106750 eV
energy without entropy = -673.75106750 energy(sigma->0) = -673.75106750
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -35.2620 2 -35.2620 3 -34.9271 4 -34.9271 5 -34.8723
6 -34.8723 7 -34.8723 8 -34.8723 9 -39.3427 10 -39.2660
11 -38.7723 12 -38.7723 13 -38.6816 14 -38.6816 15 -38.6816
16 -38.6816 17 -94.7991 18 -94.7991 19 -94.7991 20 -94.7991
21 -94.5614 22 -94.5614 23 -94.5614 24 -94.5614 25 -93.8939
26 -93.8939 27 -93.6364 28 -93.6364 29 -93.2070 30 -93.2070
31 -93.2070 32 -93.2070 33 -74.0584 34 -74.0584 35 -74.0584
36 -74.0584 37 -74.1982 38 -74.1982 39 -74.1982 40 -74.1982
41 -74.3565 42 -74.3565 43 -74.3565 44 -74.3565 45 -74.4985
46 -74.4985 47 -74.4985 48 -74.4985 49 -74.3294 50 -74.3294
51 -74.3294 52 -74.3294 53 -74.2711 54 -74.2710 55 -74.2711
56 -74.2710 57 -74.4203 58 -74.4203 59 -74.4203 60 -74.4203
61 -73.9319 62 -73.9319 63 -73.9319 64 -73.9319 65 -76.4228
66 -76.4228 67 -76.2421 68 -76.2421 69 -75.1030 70 -75.1030
71 -75.1030 72 -75.1030 73 -74.5652 74 -74.5652 75 -74.5652
76 -74.5652 77 -74.9779 78 -74.9779 79 -74.9779 80 -74.9779
81 -74.9615 82 -74.9615 83 -74.9615 84 -74.9615 85 -75.1383
86 -75.1383 87 -39.5871 88 -39.5871 89 -40.4969 90 -40.4969
91 -38.9886 92 -38.9886 93 -40.3529 94 -40.3529 95 -38.3548
96 -38.3548 97 -38.3548 98 -38.3548 99 -38.5993 100 -38.5993
101 -38.5993 102 -38.5993 103 -37.9542 104 -37.9541 105 -37.9542
106 -37.9541 107 -38.5804 108 -38.5804 109 -38.5804 110 -38.5804
111 -38.5226 112 -38.5226 113 -38.5226 114 -38.5226 115 -38.8475
116 -38.8474 117 -38.8475 118 -38.8474 119 -38.4350 120 -38.4350
121 -38.4350 122 -38.4350 123 -38.2418 124 -38.2419 125 -38.2418
126 -38.2419 127 -38.5993 128 -38.5993 129 -38.6611 130 -38.6611
E-fermi : -0.1547 XC(G=0): -8.6074 alpha+bet : -7.8258
Fermi energy: -0.1547189317
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9862 2.00000
2 -27.9862 2.00000
3 -27.6706 2.00000
4 -27.6704 2.00000
5 -27.6090 2.00000
6 -27.6089 2.00000
7 -27.6011 2.00000
8 -27.6010 2.00000
9 -23.4722 2.00000
10 -23.4614 2.00000
11 -23.4106 2.00000
12 -23.4070 2.00000
13 -23.2160 2.00000
14 -23.2080 2.00000
15 -23.1575 2.00000
16 -23.1513 2.00000
17 -21.0619 2.00000
18 -21.0460 2.00000
19 -21.0075 2.00000
20 -20.9932 2.00000
21 -19.8342 2.00000
22 -19.8293 2.00000
23 -19.7663 2.00000
24 -19.7650 2.00000
25 -19.6874 2.00000
26 -19.6193 2.00000
27 -19.6120 2.00000
28 -19.5660 2.00000
29 -19.5582 2.00000
30 -19.5573 2.00000
31 -19.5446 2.00000
32 -19.5260 2.00000
33 -19.5195 2.00000
34 -19.5152 2.00000
35 -19.2858 2.00000
36 -19.2373 2.00000
37 -19.2321 2.00000
38 -19.2278 2.00000
39 -19.2025 2.00000
40 -19.1703 2.00000
41 -19.1260 2.00000
42 -19.1081 2.00000
43 -19.1060 2.00000
44 -19.0903 2.00000
45 -19.0662 2.00000
46 -19.0641 2.00000
47 -19.0323 2.00000
48 -19.0167 2.00000
49 -19.0144 2.00000
50 -19.0083 2.00000
51 -18.9900 2.00000
52 -18.9607 2.00000
53 -18.9595 2.00000
54 -18.9208 2.00000
55 -18.8791 2.00000
56 -18.8620 2.00000
57 -18.8603 2.00000
58 -18.8602 2.00000
59 -18.7694 2.00000
60 -18.7693 2.00000
61 -18.7479 2.00000
62 -18.7421 2.00000
63 -13.5149 2.00000
64 -13.5138 2.00000
65 -13.2050 2.00000
66 -13.2043 2.00000
67 -12.9572 2.00000
68 -12.9542 2.00000
69 -12.8222 2.00000
70 -12.8212 2.00000
71 -11.5141 2.00000
72 -11.5138 2.00000
73 -11.4883 2.00000
74 -11.4858 2.00000
75 -11.4689 2.00000
76 -11.4689 2.00000
77 -11.2134 2.00000
78 -11.2134 2.00000
79 -11.2029 2.00000
80 -11.2025 2.00000
81 -11.1869 2.00000
82 -11.1851 2.00000
83 -11.1847 2.00000
84 -11.1738 2.00000
85 -11.1518 2.00000
86 -11.1507 2.00000
87 -11.1147 2.00000
88 -11.1125 2.00000
89 -11.1034 2.00000
90 -11.1024 2.00000
91 -11.0985 2.00000
92 -11.0928 2.00000
93 -11.0778 2.00000
94 -11.0771 2.00000
95 -9.6153 2.00000
96 -9.6141 2.00000
97 -9.3536 2.00000
98 -9.1343 2.00000
99 -9.1105 2.00000
100 -8.9152 2.00000
101 -8.9114 2.00000
102 -8.8048 2.00000
103 -8.7982 2.00000
104 -8.5895 2.00000
105 -8.5824 2.00000
106 -8.4776 2.00000
107 -7.9866 2.00000
108 -7.9801 2.00000
109 -7.7478 2.00000
110 -7.6984 2.00000
111 -7.6760 2.00000
112 -7.5821 2.00000
113 -7.5814 2.00000
114 -7.5527 2.00000
115 -7.4836 2.00000
116 -7.4625 2.00000
117 -7.4348 2.00000
118 -7.3528 2.00000
119 -7.2479 2.00000
120 -7.2148 2.00000
121 -7.2015 2.00000
122 -7.1969 2.00000
123 -7.1932 2.00000
124 -7.1753 2.00000
125 -7.0718 2.00000
126 -6.9657 2.00000
127 -6.8716 2.00000
128 -6.8364 2.00000
129 -6.7740 2.00000
130 -6.7308 2.00000
131 -6.6345 2.00000
132 -6.6322 2.00000
133 -6.5554 2.00000
134 -6.5490 2.00000
135 -6.5181 2.00000
136 -6.3840 2.00000
137 -6.3378 2.00000
138 -6.3082 2.00000
139 -6.2488 2.00000
140 -6.2126 2.00000
141 -6.1671 2.00000
142 -6.1344 2.00000
143 -6.0776 2.00000
144 -6.0709 2.00000
145 -6.0698 2.00000
146 -6.0344 2.00000
147 -5.9069 2.00000
148 -5.8878 2.00000
149 -5.7200 2.00000
150 -5.6540 2.00000
151 -5.3862 2.00000
152 -5.3715 2.00000
153 -5.3469 2.00000
154 -5.3166 2.00000
155 -5.1639 2.00000
156 -5.0809 2.00000
157 -4.9471 2.00000
158 -4.7062 2.00000
159 -4.6978 2.00000
160 -4.6230 2.00000
161 -4.6090 2.00000
162 -4.4895 2.00000
163 -4.4258 2.00000
164 -4.3059 2.00000
165 -4.2088 2.00000
166 -4.0740 2.00000
167 -3.9517 2.00000
168 -3.9014 2.00000
169 -3.8692 2.00000
170 -3.7512 2.00000
171 -3.6969 2.00000
172 -3.5768 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 1146.99628 1146.99628 1146.99628
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Total 16.1462469 27.5493584 24.3445814 0.0000000 0.0000000 7.4659756
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.590E-10 -.224E-09 0.314E-09 -.236E-12 0.157E-12 0.156E-12 0.596E-13 -.222E-14 0.977E-14 -.277E-11 0.365E-11 0.587E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.26529 0.00000 3.96626 0.006469 -0.000000 -0.023285
5.60149 0.00000 5.49073 -0.006469 -0.000000 0.023285
3.03348 0.00000 8.88428 0.051266 -0.000000 -0.008383
15.83330 0.00000 0.57272 -0.051266 -0.000000 0.008383
22.81812 4.95715 8.01698 -0.035624 -0.022729 0.007359
15.72285 4.95715 1.44002 0.035624 -0.022729 -0.007359
5.88575 3.13405 1.44002 0.035624 0.022729 -0.007359
12.98102 3.13405 8.01698 -0.035624 0.022729 0.007359
9.43339 0.00000 4.72850 0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000
4.51484 4.04560 4.72850 0.000000 -0.000000 -0.000000
14.35194 4.04560 4.72850 0.000000 -0.000000 -0.000000
19.47654 4.02133 2.34742 -0.005719 0.048042 -0.043636
19.06444 4.02133 7.10958 0.005719 0.048042 0.043636
9.22734 4.06987 7.10958 0.005719 -0.048042 0.043636
9.63944 4.06987 2.34742 -0.005719 -0.048042 -0.043636
21.16775 5.36010 4.88889 -0.103704 -0.684242 -0.346091
17.37323 5.36010 4.56811 0.103704 -0.684242 0.346091
7.53613 2.73110 4.56811 0.103704 0.684242 0.346091
11.33065 2.73110 4.88889 -0.103704 0.684242 -0.346091
16.93959 2.71055 9.32904 0.033059 0.564586 0.249004
21.60138 2.71055 0.12795 -0.033059 0.564586 -0.249004
11.76428 5.38065 0.12795 -0.033059 -0.564586 -0.249004
7.10249 5.38065 9.32904 0.033059 -0.564586 0.249004
3.95735 0.00000 2.58687 -0.089417 -0.000000 0.015625
14.90943 0.00000 6.87013 0.089417 -0.000000 -0.015625
2.24464 0.00000 5.89209 -0.109599 -0.000000 -0.002824
16.62213 0.00000 3.56491 0.109599 -0.000000 0.002824
23.08679 6.30758 1.28237 -0.010461 0.079151 0.003777
15.45419 6.30758 8.17463 0.010461 0.079151 -0.003777
5.61709 1.78362 8.17463 0.010461 -0.079151 -0.003777
13.24969 1.78362 1.28237 -0.010461 -0.079151 0.003777
20.34022 3.76516 8.65684 0.041517 0.146956 -0.195571
18.20075 3.76516 0.80016 -0.041517 0.146956 0.195571
8.36365 4.32604 0.80016 -0.041517 -0.146956 0.195571
10.50312 4.32604 8.65684 0.041517 -0.146956 -0.195571
20.74195 4.34449 3.91699 0.053072 -0.106066 -0.171752
17.79902 4.34449 5.54000 -0.053072 -0.106066 0.171752
7.96192 3.74671 5.54000 -0.053072 0.106066 0.171752
10.90485 3.74671 3.91699 0.053072 0.106066 -0.171752
20.62206 5.05101 6.21769 -0.204361 0.000162 0.703852
17.91892 5.05101 3.23930 0.204361 0.000162 -0.703852
8.08182 3.04019 3.23930 0.204361 -0.000162 -0.703852
10.78496 3.04019 6.21769 -0.204361 -0.000162 0.703852
20.73982 6.70113 4.45812 -0.228099 0.915164 -0.098513
17.80115 6.70113 4.99887 0.228099 0.915164 0.098513
7.96405 1.39007 4.99887 0.228099 -0.915164 0.098513
10.90272 1.39007 4.45812 -0.228099 -0.915164 -0.098513
20.30585 1.39751 9.10784 -0.214568 -0.840900 -0.132435
18.23513 1.39751 0.34915 0.214568 -0.840900 0.132435
8.39803 6.69369 0.34915 0.214568 0.840900 0.132435
10.46875 6.69369 9.10784 -0.214568 0.840900 -0.132435
21.05342 2.98225 1.47870 -0.113968 0.047387 0.680168
17.48755 2.98225 7.97830 0.113968 0.047387 -0.680168
7.65045 5.10895 7.97830 0.113968 -0.047387 -0.680168
11.21632 5.10895 1.47870 -0.113968 -0.047387 0.680168
22.64470 5.38243 4.97636 0.611737 0.182517 0.056216
15.89628 5.38243 4.48063 -0.611737 0.182517 -0.056216
6.05918 2.70877 4.48063 -0.611737 -0.182517 -0.056216
12.80760 2.70877 4.97636 0.611737 -0.182517 0.056216
3.38947 2.69599 0.16824 0.645892 -0.115315 0.043237
15.47731 2.69599 9.28875 -0.645892 -0.115315 -0.043237
25.31441 5.39521 9.28875 -0.645892 0.115315 -0.043237
13.22657 5.39521 0.16824 0.645892 0.115315 0.043237
0.61141 0.00000 2.07231 -0.493686 -0.000000 -0.013132
18.25536 0.00000 7.38468 0.493686 -0.000000 0.013132
9.66794 0.00000 6.80894 -0.195503 -0.000000 1.333302
9.19884 0.00000 2.64805 0.195503 -0.000000 -1.333302
3.65556 2.81428 6.16539 -0.433398 -0.784435 0.143409
15.21122 2.81428 3.29160 0.433398 -0.784435 -0.143409
25.04832 5.27692 3.29160 0.433398 0.784435 -0.143409
13.49266 5.27692 6.16539 -0.433398 0.784435 0.143409
20.06325 5.80090 1.38611 -0.634157 0.024194 0.373657
18.47772 5.80090 8.07088 0.634157 0.024194 -0.373657
8.64062 2.29030 8.07088 0.634157 -0.024194 -0.373657
10.22615 2.29030 1.38611 -0.634157 -0.024194 0.373657
19.53980 2.19255 6.13220 0.075674 -0.910597 0.647694
19.00118 2.19255 3.32480 -0.075674 -0.910597 -0.647694
9.16408 5.89865 3.32480 -0.075674 0.910597 -0.647694
9.70270 5.89865 6.13220 0.075674 0.910597 0.647694
3.59236 3.00976 3.23930 -0.181773 0.005678 -0.242501
15.27441 3.00976 6.21769 0.181773 0.005678 0.242501
25.11151 5.08144 6.21769 0.181773 -0.005678 0.242501
13.42946 5.08144 3.23930 -0.181773 -0.005678 -0.242501
12.04739 0.00000 7.96279 -0.509266 -0.000000 -0.070323
6.81939 0.00000 1.49421 0.509266 -0.000000 0.070323
1.60384 0.00000 2.18457 -0.523917 -0.000000 0.821471
17.26294 0.00000 7.27243 0.523917 -0.000000 -0.821471
0.02917 0.00000 2.88438 1.360283 -0.000000 -0.485129
18.83760 0.00000 6.57261 -1.360283 -0.000000 0.485129
10.61811 0.00000 7.12112 0.722299 -0.000000 0.192605
8.24867 0.00000 2.33588 -0.722299 -0.000000 -0.192605
9.18147 0.00000 7.67908 0.082449 -0.000000 -0.959024
9.68530 0.00000 1.77791 -0.082449 -0.000000 0.959024
4.27298 2.42736 6.84686 0.394949 0.289632 0.228765
14.59379 2.42736 2.61013 -0.394949 0.289632 -0.228765
24.43089 5.66384 2.61013 -0.394949 -0.289632 -0.228765
14.11008 5.66384 6.84686 0.394949 -0.289632 0.228765
3.07470 2.02118 5.99573 0.056350 0.432771 -0.265862
15.79208 2.02118 3.46126 -0.056350 0.432771 0.265862
25.62918 6.07002 3.46126 -0.056350 -0.432771 0.265862
12.91180 6.07002 5.99573 0.056350 -0.432771 -0.265862
21.05246 5.90658 1.32398 -0.281859 0.474670 0.278789
17.48851 5.90658 8.13301 0.281859 0.474670 -0.278789
7.65141 2.18462 8.13301 0.281859 -0.474670 -0.278789
11.21536 2.18462 1.32398 -0.281859 -0.474670 0.278789
19.59303 6.53607 1.87248 1.043111 -1.049571 -0.129644
18.94795 6.53607 7.58451 -1.043111 -1.049571 0.129644
9.11085 1.55513 7.58451 -1.043111 1.049571 0.129644
9.75593 1.55513 1.87248 1.043111 1.049571 -0.129644
20.41952 1.72828 6.15650 -0.327417 0.369778 -0.135071
18.12146 1.72828 3.30049 0.327417 0.369778 0.135071
8.28436 6.36292 3.30049 0.327417 -0.369778 0.135071
10.58242 6.36292 6.15650 -0.327417 -0.369778 -0.135071
18.94778 1.51953 6.57261 0.303684 1.256153 -0.143418
19.59320 1.51953 2.88438 -0.303684 1.256153 0.143418
9.75610 6.57167 2.88438 -0.303684 -1.256153 0.143418
9.11068 6.57167 6.57261 0.303684 -1.256153 -0.143418
3.68262 2.02927 3.09244 -0.222802 0.337571 -0.011215
15.18416 2.02927 6.36456 0.222802 0.337571 0.011215
25.02126 6.06193 6.36456 0.222802 -0.337571 0.011215
13.51972 6.06193 3.09244 -0.222802 -0.337571 -0.011215
22.44384 3.31739 2.77090 0.288830 -0.450120 0.161639
16.09713 3.31739 6.68609 -0.288830 -0.450120 -0.161639
6.26003 4.77381 6.68609 -0.288830 0.450120 -0.161639
12.60674 4.77381 2.77090 0.288830 0.450120 0.161639
12.96977 0.00000 7.57505 -0.186877 -0.000000 0.639450
5.89701 0.00000 1.88194 0.186877 -0.000000 -0.639450
12.00368 0.00000 8.95861 0.624483 -0.000000 -0.683482
6.86309 0.00000 0.49838 -0.624483 -0.000000 0.683482
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -673.7510674975 eV
energy without entropy= -673.7510674975 energy(sigma->0) = -673.75106750
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.2868530E+00 (-0.4997151E+02)
number of electron 559.9999987 magnetization
augmentation part 35.9372293 magnetization
free energy = -0.674037640457E+03 energy without entropy= -0.674037640457E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) : 0.1002357E+01 (-0.1659759E+01)
number of electron 559.9999987 magnetization
augmentation part 35.2166850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
1.3486
free energy = -0.673035283325E+03 energy without entropy= -0.673035283325E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.3955148E+00 (-0.2782566E+00)
number of electron 559.9999987 magnetization
augmentation part 34.7825904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
1.1490 1.7900
free energy = -0.672639768549E+03 energy without entropy= -0.672639768549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.6525010E-01 (-0.4399584E-01)
number of electron 559.9999987 magnetization
augmentation part 35.0670954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.5285 1.0289 1.0289
free energy = -0.672574518446E+03 energy without entropy= -0.672574518446E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.3703333E-02 (-0.5011082E-02)
number of electron 559.9999987 magnetization
augmentation part 35.0821413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
2.1795 1.0401 1.0401 1.3744
free energy = -0.672570815113E+03 energy without entropy= -0.672570815113E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.1641345E-02 (-0.1556622E-02)
number of electron 559.9999987 magnetization
augmentation part 35.0736516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
2.3640 0.8980 0.8980 1.3747 1.3747
free energy = -0.672569173768E+03 energy without entropy= -0.672569173768E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.3341968E-03 (-0.2030813E-03)
number of electron 559.9999987 magnetization
augmentation part 35.0736516 magnetization
free energy = -0.672568839571E+03 energy without entropy= -0.672568839571E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -35.3129 2 -35.3129 3 -34.9718 4 -34.9718 5 -35.1083
6 -35.1083 7 -35.1083 8 -35.1083 9 -39.1834 10 -39.0512
11 -39.1691 12 -39.1691 13 -39.1172 14 -39.1172 15 -39.1172
16 -39.1172 17 -95.1759 18 -95.1759 19 -95.1759 20 -95.1759
21 -94.8671 22 -94.8671 23 -94.8671 24 -94.8671 25 -93.8823
26 -93.8823 27 -93.4886 28 -93.4886 29 -93.3859 30 -93.3859
31 -93.3859 32 -93.3859 33 -74.6859 34 -74.6859 35 -74.6859
36 -74.6859 37 -74.9900 38 -74.9900 39 -74.9900 40 -74.9900
41 -74.5767 42 -74.5767 43 -74.5767 44 -74.5767 45 -74.3549
46 -74.3549 47 -74.3549 48 -74.3549 49 -74.1558 50 -74.1558
51 -74.1558 52 -74.1558 53 -74.4565 54 -74.4565 55 -74.4565
56 -74.4565 57 -74.6441 58 -74.6441 59 -74.6441 60 -74.6441
61 -74.1194 62 -74.1194 63 -74.1194 64 -74.1194 65 -76.2818
66 -76.2818 67 -75.8920 68 -75.8920 69 -75.2496 70 -75.2496
71 -75.2496 72 -75.2496 73 -74.8635 74 -74.8635 75 -74.8635
76 -74.8635 77 -75.2682 78 -75.2682 79 -75.2682 80 -75.2682
81 -75.2395 82 -75.2395 83 -75.2395 84 -75.2395 85 -75.3726
86 -75.3726 87 -39.3417 88 -39.3417 89 -41.0603 90 -41.0603
91 -38.4489 92 -38.4489 93 -41.4932 94 -41.4932 95 -38.2792
96 -38.2791 97 -38.2792 98 -38.2791 99 -39.3074 100 -39.3074
101 -39.3074 102 -39.3074 103 -37.9409 104 -37.9409 105 -37.9409
106 -37.9409 107 -39.7725 108 -39.7725 109 -39.7725 110 -39.7725
111 -39.2077 112 -39.2076 113 -39.2077 114 -39.2076 115 -40.2247
116 -40.2248 117 -40.2247 118 -40.2248 119 -38.7242 120 -38.7242
121 -38.7242 122 -38.7242 123 -38.7977 124 -38.7976 125 -38.7977
126 -38.7976 127 -38.6750 128 -38.6750 129 -39.0976 130 -39.0976
E-fermi : -0.2626 XC(G=0): -8.4962 alpha+bet : -7.6316
Fermi energy: -0.2625839141
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.0350 2.00000
2 -28.0350 2.00000
3 -27.8400 2.00000
4 -27.8398 2.00000
5 -27.8329 2.00000
6 -27.8328 2.00000
7 -27.7108 2.00000
8 -27.7107 2.00000
9 -23.1823 2.00000
10 -23.1739 2.00000
11 -23.1175 2.00000
12 -23.1157 2.00000
13 -22.8498 2.00000
14 -22.8438 2.00000
15 -22.7901 2.00000
16 -22.7849 2.00000
17 -21.2218 2.00000
18 -21.2062 2.00000
19 -21.0899 2.00000
20 -21.0776 2.00000
21 -20.4641 2.00000
22 -20.4049 2.00000
23 -20.3239 2.00000
24 -20.2706 2.00000
25 -20.0645 2.00000
26 -20.0619 2.00000
27 -19.9761 2.00000
28 -19.9738 2.00000
29 -19.9406 2.00000
30 -19.9362 2.00000
31 -19.8984 2.00000
32 -19.8964 2.00000
33 -19.8760 2.00000
34 -19.8754 2.00000
35 -19.7958 2.00000
36 -19.7481 2.00000
37 -19.6816 2.00000
38 -19.6452 2.00000
39 -19.5339 2.00000
40 -19.5333 2.00000
41 -19.5196 2.00000
42 -19.5165 2.00000
43 -19.1553 2.00000
44 -19.1504 2.00000
45 -19.1368 2.00000
46 -19.1313 2.00000
47 -18.9341 2.00000
48 -18.9330 2.00000
49 -18.9246 2.00000
50 -18.9218 2.00000
51 -18.6929 2.00000
52 -18.6636 2.00000
53 -18.6618 2.00000
54 -18.6457 2.00000
55 -18.6446 2.00000
56 -18.6039 2.00000
57 -18.5793 2.00000
58 -18.5131 2.00000
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60 -18.3707 2.00000
61 -18.3557 2.00000
62 -18.2864 2.00000
63 -13.4761 2.00000
64 -13.4750 2.00000
65 -13.1042 2.00000
66 -13.0984 2.00000
67 -13.0566 2.00000
68 -13.0557 2.00000
69 -12.9773 2.00000
70 -12.9751 2.00000
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72 -11.5479 2.00000
73 -11.5424 2.00000
74 -11.5393 2.00000
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77 -11.4254 2.00000
78 -11.4217 2.00000
79 -11.3852 2.00000
80 -11.3808 2.00000
81 -11.3522 2.00000
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83 -11.3431 2.00000
84 -11.3393 2.00000
85 -11.3373 2.00000
86 -11.3335 2.00000
87 -11.3127 2.00000
88 -11.3058 2.00000
89 -11.2352 2.00000
90 -11.2336 2.00000
91 -11.2096 2.00000
92 -11.2093 2.00000
93 -11.2080 2.00000
94 -11.2072 2.00000
95 -9.8104 2.00000
96 -9.6230 2.00000
97 -9.5834 2.00000
98 -9.4298 2.00000
99 -9.4008 2.00000
100 -9.3928 2.00000
101 -9.2906 2.00000
102 -9.0658 2.00000
103 -9.0365 2.00000
104 -8.9551 2.00000
105 -8.9405 2.00000
106 -8.9124 2.00000
107 -8.4738 2.00000
108 -8.4072 2.00000
109 -8.1786 2.00000
110 -8.1427 2.00000
111 -8.0201 2.00000
112 -8.0144 2.00000
113 -7.9793 2.00000
114 -7.9497 2.00000
115 -7.9432 2.00000
116 -7.9098 2.00000
117 -7.8822 2.00000
118 -7.8266 2.00000
119 -7.7603 2.00000
120 -7.7480 2.00000
121 -7.7320 2.00000
122 -7.7300 2.00000
123 -7.6298 2.00000
124 -7.5963 2.00000
125 -7.2896 2.00000
126 -7.2320 2.00000
127 -7.2106 2.00000
128 -7.0018 2.00000
129 -6.9002 2.00000
130 -6.8730 2.00000
131 -6.8414 2.00000
132 -6.7926 2.00000
133 -6.7789 2.00000
134 -6.7295 2.00000
135 -6.6716 2.00000
136 -6.5238 2.00000
137 -6.4817 2.00000
138 -6.3696 2.00000
139 -6.3475 2.00000
140 -6.3422 2.00000
141 -6.3202 2.00000
142 -6.2498 2.00000
143 -6.2479 2.00000
144 -6.2120 2.00000
145 -6.0185 2.00000
146 -6.0071 2.00000
147 -5.8527 2.00000
148 -5.7894 2.00000
149 -5.7815 2.00000
150 -5.7703 2.00000
151 -5.4341 2.00000
152 -5.4312 2.00000
153 -5.4102 2.00000
154 -5.3849 2.00000
155 -5.0574 2.00000
156 -5.0091 2.00000
157 -4.9984 2.00000
158 -4.8287 2.00000
159 -4.7984 2.00000
160 -4.7003 2.00000
161 -4.6852 2.00000
162 -4.5508 2.00000
163 -4.5418 2.00000
164 -4.4293 2.00000
165 -4.3799 2.00000
166 -4.2833 2.00000
167 -4.2035 2.00000
168 -4.0648 2.00000
169 -4.0549 2.00000
170 -3.9544 2.00000
171 -3.7190 2.00000
172 -3.7107 2.00000
173 -3.6849 2.00000
174 -3.6493 2.00000
175 -3.6268 2.00000
176 -3.4922 2.00000
177 -3.4629 2.00000
178 -3.4277 2.00000
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180 -3.3756 2.00000
181 -3.3736 2.00000
182 -3.3707 2.00000
183 -3.2685 2.00000
184 -3.2677 2.00000
185 -3.1924 2.00000
186 -3.1776 2.00000
187 -3.1685 2.00000
188 -3.1655 2.00000
189 -3.1246 2.00000
190 -3.0982 2.00000
191 -3.0540 2.00000
192 -3.0146 2.00000
193 -2.9880 2.00000
194 -2.9589 2.00000
195 -2.9036 2.00000
196 -2.8939 2.00000
197 -2.8874 2.00000
198 -2.8553 2.00000
199 -2.8382 2.00000
200 -2.8199 2.00000
201 -2.7406 2.00000
202 -2.7087 2.00000
203 -2.6709 2.00000
204 -2.6553 2.00000
205 -2.6343 2.00000
206 -2.6092 2.00000
207 -2.5521 2.00000
208 -2.5280 2.00000
209 -2.4832 2.00000
210 -2.4793 2.00000
211 -2.4762 2.00000
212 -2.4675 2.00000
213 -2.4336 2.00000
214 -2.3910 2.00000
215 -2.3750 2.00000
216 -2.3699 2.00000
217 -2.3581 2.00000
218 -2.3493 2.00000
219 -2.3263 2.00000
220 -2.2721 2.00000
221 -2.2694 2.00000
222 -2.2386 2.00000
223 -2.2289 2.00000
224 -2.1948 2.00000
225 -1.9842 2.00000
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227 -1.9711 2.00000
228 -1.9363 2.00000
229 -1.7599 2.00000
230 -1.7333 2.00000
231 -1.7037 2.00000
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233 -1.6522 2.00000
234 -1.6286 2.00000
235 -1.6267 2.00000
236 -1.6216 2.00000
237 -1.5679 2.00000
238 -1.4989 2.00000
239 -1.4794 2.00000
240 -1.4513 2.00000
241 -1.4358 2.00000
242 -1.4261 2.00000
243 -1.4152 2.00000
244 -1.3586 2.00000
245 -1.3574 2.00000
246 -1.3282 2.00000
247 -1.3152 2.00000
248 -1.2748 2.00000
249 -1.2430 2.00000
250 -1.2181 2.00000
251 -1.2171 2.00000
252 -1.2086 2.00000
253 -1.1878 2.00000
254 -1.1451 2.00000
255 -1.1392 2.00000
256 -1.1103 2.00000
257 -1.0650 2.00000
258 -1.0375 2.00000
259 -1.0278 2.00000
260 -1.0173 2.00000
261 -1.0091 2.00000
262 -1.0089 2.00000
263 -0.9845 2.00000
264 -0.9831 2.00000
265 -0.9353 2.00000
266 -0.9345 2.00000
267 -0.8872 2.00000
268 -0.8739 2.00000
269 -0.8464 2.00000
270 -0.8326 2.00000
271 -0.8190 2.00000
272 -0.7953 2.00000
273 -0.7674 2.00000
274 -0.7595 2.00000
275 -0.7107 2.00000
276 -0.6778 2.00000
277 -0.6624 2.00000
278 -0.6283 2.00000
279 -0.6135 2.00000
280 -0.5053 2.00000
281 4.1865 0.00000
282 5.0815 0.00000
283 5.4696 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.183E-09 -.673E-10 -.873E-10 -.107E-13 -.648E-13 0.270E-12 0.178E-14 0.222E-14 0.124E-13 0.722E-11 -.784E-11 0.264E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.35607 -0.00000 4.03772 -0.014893 0.000000 0.014627
5.64995 -0.00000 5.55699 0.014893 0.000000 -0.014627
3.07876 -0.00000 8.97254 -0.079985 0.000000 -0.029058
15.92727 -0.00000 0.62216 0.079985 0.000000 0.029058
22.97533 5.00673 8.15298 -0.007657 0.004344 -0.010869
15.82278 5.00673 1.49623 0.007657 0.004344 0.010869
5.92673 3.16719 1.46898 0.007657 -0.004344 0.010869
13.07929 3.16719 8.12572 -0.007657 -0.004344 -0.010869
9.50301 -0.00000 4.79735 -0.000000 0.000000 0.000000
0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000
4.55499 4.08696 4.78372 -0.000000 0.000000 0.000000
14.45103 4.08696 4.81098 -0.000000 0.000000 0.000000
19.59946 4.06478 2.42046 -0.032021 -0.054062 -0.056770
19.19865 4.06478 7.22875 0.032021 -0.054062 0.056770
9.30261 4.10914 7.20150 0.032021 0.054062 0.056770
9.70341 4.10914 2.39320 -0.032021 0.054062 -0.056770
21.30305 5.38155 4.97484 0.271963 2.710353 1.366972
17.49506 5.38155 4.67437 -0.271963 2.710353 -1.366972
7.59902 2.79237 4.64712 -0.271963 -2.710353 -1.366972
11.40701 2.79237 4.94759 0.271963 -2.710353 1.366972
17.06858 2.76578 9.47238 -0.388141 -2.249374 -0.810353
21.72953 2.76578 0.17683 0.388141 -2.249374 0.810353
11.83349 5.40814 0.14958 0.388141 2.249374 0.810353
7.17254 5.40814 9.44513 -0.388141 2.249374 -0.810353
3.98389 -0.00000 2.62195 -0.010983 0.000000 -0.004241
15.02213 -0.00000 6.97275 0.010983 0.000000 0.004241
2.26910 -0.00000 5.95138 -0.078774 0.000000 -0.033623
16.73693 -0.00000 3.64332 0.078774 0.000000 0.033623
23.22817 6.37592 1.35810 -0.071108 0.008250 0.033524
15.56994 6.37592 8.29111 0.071108 0.008250 -0.033524
5.67390 1.79800 8.26386 0.071108 -0.008250 -0.033524
13.33212 1.79800 1.33085 -0.071108 -0.008250 0.033524
20.48807 3.81081 8.78189 0.130561 -0.065006 0.132030
18.31004 3.81081 0.86733 -0.130561 -0.065006 -0.132030
8.41399 4.36311 0.84007 -0.130561 0.065006 -0.132030
10.59203 4.36311 8.75463 0.130561 0.065006 0.132030
20.87964 4.38374 4.00149 -0.005067 -0.226367 -0.119366
17.91847 4.38374 5.64772 0.005067 -0.226367 0.119366
8.02242 3.79018 5.62046 0.005067 0.226367 0.119366
10.98360 3.79018 3.97424 -0.005067 0.226367 -0.119366
20.75302 5.10266 6.36523 0.555450 0.102688 -1.452751
18.04509 5.10266 3.28398 -0.555450 0.102688 1.452751
8.14904 3.07126 3.25673 -0.555450 -0.102688 1.452751
10.85698 3.07126 6.33798 0.555450 -0.102688 -1.452751
20.86536 6.81424 4.55103 0.824741 -2.330272 0.555202
17.93275 6.81424 5.09818 -0.824741 -2.330272 -0.555202
8.03671 1.35968 5.07092 -0.824741 2.330272 -0.555202
10.96932 1.35968 4.52378 0.824741 2.330272 0.555202
20.44232 1.37082 9.23991 0.858805 2.091084 0.587504
18.35579 1.37082 0.40930 -0.858805 2.091084 -0.587504
8.45974 6.80310 0.38205 -0.858805 -2.091084 -0.587504
10.54628 6.80310 9.21265 0.858805 -2.091084 0.587504
21.17823 3.01505 1.58348 0.456830 -0.017279 -1.167312
17.61988 3.01505 8.06573 -0.456830 -0.017279 1.167312
7.72384 5.15887 8.03848 -0.456830 0.017279 1.167312
11.28218 5.15887 1.55622 0.456830 0.017279 -1.167312
22.82387 5.44635 5.08688 -1.364940 -0.150555 -0.203772
15.97424 5.44635 4.56233 1.364940 -0.150555 0.203772
6.07820 2.72757 4.53508 1.364940 0.150555 0.203772
12.92782 2.72757 5.05963 -1.364940 0.150555 -0.203772
3.44160 2.71793 0.18134 -1.450434 0.184072 -0.174984
15.56443 2.71793 9.41336 1.450434 0.184072 0.174984
25.46047 5.45599 9.44062 1.450434 -0.184072 0.174984
13.33764 5.45599 0.20860 -1.450434 -0.184072 -0.174984
0.59686 -0.00000 2.09202 2.060279 0.000000 -1.933018
18.40916 -0.00000 7.50268 -2.060279 0.000000 1.933018
9.73542 -0.00000 6.96212 3.652465 0.000000 -3.892065
9.27060 -0.00000 2.63259 -3.652465 0.000000 3.892065
3.67353 2.80482 6.23814 1.504316 1.335738 0.743472
15.33250 2.80482 3.35656 -1.504316 1.335738 -0.743472
25.22854 5.36910 3.38381 -1.504316 -1.335738 -0.743472
13.56957 5.36910 6.26540 1.504316 -1.335738 0.743472
20.15658 5.86139 1.47233 2.427693 -2.852862 -1.681083
18.64152 5.86139 8.17689 -2.427693 -2.852862 1.681083
8.74548 2.31253 8.14963 -2.427693 2.852862 1.681083
10.26054 2.31253 1.44507 2.427693 2.852862 -1.681083
19.67763 2.17059 6.27327 1.265586 3.445630 -1.503973
19.12048 2.17059 3.37594 -1.265586 3.445630 1.503973
9.22444 6.00333 3.34868 -1.265586 -3.445630 1.503973
9.78158 6.00333 6.24602 1.265586 -3.445630 -1.503973
3.61401 3.04081 3.26669 0.777252 0.019537 0.470696
15.39201 3.04081 6.32801 -0.777252 0.019537 -0.470696
25.28806 5.13311 6.35526 -0.777252 -0.019537 -0.470696
13.51005 5.13311 3.29395 0.777252 -0.019537 0.470696
12.11691 -0.00000 8.06461 0.366799 0.000000 -0.777918
6.88911 -0.00000 1.53009 -0.366799 0.000000 0.777918
1.59418 -0.00000 2.24866 -0.958210 0.000000 0.246723
17.41184 -0.00000 7.34604 0.958210 0.000000 -0.246723
0.10329 -0.00000 2.88709 -0.657413 0.000000 1.931032
18.90273 -0.00000 6.70761 0.657413 0.000000 -1.931032
10.73654 -0.00000 7.22434 -0.774556 0.000000 0.255955
8.26948 -0.00000 2.37036 0.774556 0.000000 -0.255955
9.26163 -0.00000 7.72722 -2.449943 0.000000 3.880200
9.74439 -0.00000 1.86748 2.449943 0.000000 -3.880200
4.33676 2.46629 6.93175 -0.307516 0.173713 -0.303521
14.66927 2.46629 2.66296 0.307516 0.173713 0.303521
24.56531 5.70763 2.69021 0.307516 -0.173713 0.303521
14.23280 5.70763 6.95900 -0.307516 -0.173713 -0.303521
3.11243 2.06294 6.04549 -1.006997 -1.416531 -0.425965
15.89359 2.06294 3.54922 1.006997 -1.416531 0.425965
25.78963 6.11098 3.57647 1.006997 1.416531 0.425965
13.00848 6.11098 6.07274 -1.006997 1.416531 -0.425965
21.16863 5.99010 1.40780 -1.093394 0.109187 0.191723
17.62947 5.99010 8.24141 1.093394 0.109187 -0.191723
7.73343 2.18383 8.21416 1.093394 -0.109187 -0.191723
11.27259 2.18383 1.38055 -1.093394 -0.109187 0.191723
19.76622 6.55174 1.93751 -1.095846 2.226140 1.951180
19.03189 6.55174 7.71170 1.095846 2.226140 -1.951180
9.13585 1.62218 7.68444 1.095846 -2.226140 -1.951180
9.87018 1.62218 1.91026 -1.095846 -2.226140 1.951180
20.54302 1.76397 6.26208 1.003964 -0.657563 0.002341
18.25509 1.76397 3.38713 -1.003964 -0.657563 -0.002341
8.35905 6.40995 3.35988 -1.003964 0.657563 -0.002341
10.64698 6.40995 6.23482 1.003964 0.657563 0.002341
19.09424 1.59628 6.67755 -2.253976 -2.041359 1.876064
19.70387 1.59628 2.97167 2.253976 -2.041359 -1.876064
9.80783 6.57764 2.94441 2.253976 2.041359 -1.876064
9.19820 6.57764 6.65029 -2.253976 2.041359 1.876064
3.70244 2.06647 3.13000 -0.135613 -0.017050 -0.042657
15.30359 2.06647 6.46470 0.135613 -0.017050 0.042657
25.19963 6.10745 6.49196 0.135613 0.017050 0.042657
13.59848 6.10745 3.15726 -0.135613 0.017050 -0.042657
22.60004 3.32937 2.86602 -0.610988 -0.056642 -0.410954
16.19807 3.32937 6.78319 0.610988 -0.056642 0.410954
6.30203 4.84455 6.75594 0.610988 0.056642 0.410954
12.70400 4.84455 2.83877 -0.610988 0.056642 -0.410954
13.05948 -0.00000 7.71052 -0.462796 0.000000 0.317653
5.94654 -0.00000 1.88418 0.462796 0.000000 -0.317653
12.13064 -0.00000 9.03961 0.169062 0.000000 0.287225
6.87538 -0.00000 0.55509 -0.169062 0.000000 -0.287225
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -672.5688395710 eV
energy without entropy= -672.5688395710 energy(sigma->0) = -672.56883957
d Force =-0.1715430E+01[-0.674E+01, 0.331E+01] d Energy =-0.1182228E+01-0.533E+00
d Force = 0.1454330E+03[ 0.119E+03, 0.172E+03] d Ewald =-0.3566749E+02 0.181E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 1.182228 1 .order 1.296103 -3.919077 6.511283
(g-gl).g = 0.392E+01 g.g = 0.392E+01 gl.gl = 0.000E+00
g(Force) = 0.328E+01 g(Stress)= 0.640E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.39134 (harmonic = 0.37574) maximal distance =0.02568119
next E = -674.524739 (d E = -0.77367)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.2613076E+01 (-0.1860013E+02)
number of electron 559.9999976 magnetization
augmentation part 34.6855399 magnetization
free energy = -0.675182249704E+03 energy without entropy= -0.675182249704E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.5120834E+00 (-0.6997092E+00)
number of electron 559.9999976 magnetization
augmentation part 35.1427604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
1.3472
free energy = -0.674670166284E+03 energy without entropy= -0.674670166284E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) : 0.1243069E+00 (-0.7260038E-01)
number of electron 559.9999976 magnetization
augmentation part 35.3071598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
1.0312 1.8611
free energy = -0.674545859341E+03 energy without entropy= -0.674545859341E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.1983498E-01 (-0.1254321E-01)
number of electron 559.9999976 magnetization
augmentation part 35.1675604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.1337 1.0505 1.0505
free energy = -0.674526024361E+03 energy without entropy= -0.674526024361E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.3460238E-03 (-0.1068735E-02)
number of electron 559.9999976 magnetization
augmentation part 35.1650579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
1.9999 1.5028 1.0330 1.0330
free energy = -0.674525678337E+03 energy without entropy= -0.674525678337E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.1280724E-03 (-0.1882737E-03)
number of electron 559.9999976 magnetization
augmentation part 35.1650579 magnetization
free energy = -0.674525550264E+03 energy without entropy= -0.674525550264E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -35.2745 2 -35.2745 3 -34.9264 4 -34.9264 5 -34.9647
6 -34.9647 7 -34.9647 8 -34.9647 9 -39.2664 10 -39.1472
11 -38.9334 12 -38.9334 13 -38.8611 14 -38.8611 15 -38.8611
16 -38.8611 17 -94.9551 18 -94.9551 19 -94.9551 20 -94.9551
21 -94.6759 22 -94.6759 23 -94.6759 24 -94.6759 25 -93.8797
26 -93.8797 27 -93.5715 28 -93.5715 29 -93.2704 30 -93.2704
31 -93.2704 32 -93.2704 33 -74.3000 34 -74.3000 35 -74.3000
36 -74.3000 37 -74.5209 38 -74.5209 39 -74.5209 40 -74.5209
41 -74.4495 42 -74.4495 43 -74.4495 44 -74.4495 45 -74.4370
46 -74.4370 47 -74.4370 48 -74.4370 49 -74.2427 50 -74.2427
51 -74.2427 52 -74.2427 53 -74.3430 54 -74.3430 55 -74.3430
56 -74.3430 57 -74.5132 58 -74.5132 59 -74.5132 60 -74.5132
61 -73.9968 62 -73.9968 63 -73.9968 64 -73.9968 65 -76.3657
66 -76.3657 67 -76.1134 68 -76.1134 69 -75.1694 70 -75.1694
71 -75.1694 72 -75.1694 73 -74.6877 74 -74.6877 75 -74.6877
76 -74.6877 77 -75.1053 78 -75.1053 79 -75.1053 80 -75.1053
81 -75.0776 82 -75.0776 83 -75.0776 84 -75.0776 85 -75.2298
86 -75.2298 87 -39.4754 88 -39.4754 89 -40.6640 90 -40.6640
91 -38.7632 92 -38.7632 93 -40.6825 94 -40.6825 95 -38.3270
96 -38.3270 97 -38.3270 98 -38.3270 99 -38.8593 100 -38.8594
101 -38.8593 102 -38.8594 103 -37.9454 104 -37.9454 105 -37.9454
106 -37.9454 107 -38.9792 108 -38.9792 109 -38.9792 110 -38.9792
111 -38.7949 112 -38.7949 113 -38.7949 114 -38.7949 115 -39.3193
116 -39.3193 117 -39.3193 118 -39.3193 119 -38.5524 120 -38.5524
121 -38.5524 122 -38.5524 123 -38.4602 124 -38.4602 125 -38.4602
126 -38.4602 127 -38.6236 128 -38.6236 129 -38.8269 130 -38.8269
E-fermi : -0.1067 XC(G=0): -8.5619 alpha+bet : -7.7490
Fermi energy: -0.1067225029
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9952 2.00000
2 -27.9952 2.00000
3 -27.6975 2.00000
4 -27.6971 2.00000
5 -27.6897 2.00000
6 -27.6895 2.00000
7 -27.6650 2.00000
8 -27.6648 2.00000
9 -23.3344 2.00000
10 -23.3244 2.00000
11 -23.2713 2.00000
12 -23.2685 2.00000
13 -23.0418 2.00000
14 -23.0346 2.00000
15 -22.9828 2.00000
16 -22.9770 2.00000
17 -21.0737 2.00000
18 -21.0593 2.00000
19 -21.0562 2.00000
20 -21.0420 2.00000
21 -20.0068 2.00000
22 -19.9376 2.00000
23 -19.9284 2.00000
24 -19.9184 2.00000
25 -19.9017 2.00000
26 -19.8618 2.00000
27 -19.8488 2.00000
28 -19.8310 2.00000
29 -19.7073 2.00000
30 -19.7033 2.00000
31 -19.6888 2.00000
32 -19.6875 2.00000
33 -19.6693 2.00000
34 -19.6671 2.00000
35 -19.4350 2.00000
36 -19.3963 2.00000
37 -19.3628 2.00000
38 -19.3346 2.00000
39 -19.2661 2.00000
40 -19.2551 2.00000
41 -19.2425 2.00000
42 -19.2173 2.00000
43 -19.0594 2.00000
44 -19.0589 2.00000
45 -19.0531 2.00000
46 -19.0445 2.00000
47 -19.0179 2.00000
48 -18.9591 2.00000
49 -18.9574 2.00000
50 -18.9510 2.00000
51 -18.9484 2.00000
52 -18.9483 2.00000
53 -18.9251 2.00000
54 -18.8779 2.00000
55 -18.8124 2.00000
56 -18.7910 2.00000
57 -18.7858 2.00000
58 -18.7648 2.00000
59 -18.7270 2.00000
60 -18.6750 2.00000
61 -18.6605 2.00000
62 -18.6139 2.00000
63 -13.4900 2.00000
64 -13.4889 2.00000
65 -13.1412 2.00000
66 -13.1402 2.00000
67 -13.0063 2.00000
68 -13.0032 2.00000
69 -12.8768 2.00000
70 -12.8754 2.00000
71 -11.5168 2.00000
72 -11.5165 2.00000
73 -11.5004 2.00000
74 -11.4977 2.00000
75 -11.4811 2.00000
76 -11.4810 2.00000
77 -11.2930 2.00000
78 -11.2893 2.00000
79 -11.2471 2.00000
80 -11.2411 2.00000
81 -11.2209 2.00000
82 -11.2122 2.00000
83 -11.2088 2.00000
84 -11.2060 2.00000
85 -11.2049 2.00000
86 -11.1964 2.00000
87 -11.1918 2.00000
88 -11.1785 2.00000
89 -11.1776 2.00000
90 -11.1718 2.00000
91 -11.1584 2.00000
92 -11.1563 2.00000
93 -11.1496 2.00000
94 -11.1484 2.00000
95 -9.5560 2.00000
96 -9.5229 2.00000
97 -9.4945 2.00000
98 -9.3276 2.00000
99 -9.2923 2.00000
100 -9.1162 2.00000
101 -9.0501 2.00000
102 -8.8778 2.00000
103 -8.8671 2.00000
104 -8.7548 2.00000
105 -8.7319 2.00000
106 -8.6498 2.00000
107 -7.9925 2.00000
108 -7.9841 2.00000
109 -7.9163 2.00000
110 -7.8436 2.00000
111 -7.8270 2.00000
112 -7.7976 2.00000
113 -7.7877 2.00000
114 -7.7167 2.00000
115 -7.7029 2.00000
116 -7.6402 2.00000
117 -7.5796 2.00000
118 -7.5601 2.00000
119 -7.5121 2.00000
120 -7.4788 2.00000
121 -7.4492 2.00000
122 -7.4305 2.00000
123 -7.3882 2.00000
124 -7.3664 2.00000
125 -7.2036 2.00000
126 -7.0721 2.00000
127 -7.0161 2.00000
128 -6.9270 2.00000
129 -6.8277 2.00000
130 -6.7739 2.00000
131 -6.7009 2.00000
132 -6.6912 2.00000
133 -6.6483 2.00000
134 -6.6229 2.00000
135 -6.6014 2.00000
136 -6.4407 2.00000
137 -6.3941 2.00000
138 -6.3251 2.00000
139 -6.2837 2.00000
140 -6.2480 2.00000
141 -6.2227 2.00000
142 -6.1575 2.00000
143 -6.1304 2.00000
144 -6.1298 2.00000
145 -5.9639 2.00000
146 -5.9554 2.00000
147 -5.9203 2.00000
148 -5.9110 2.00000
149 -5.7589 2.00000
150 -5.6862 2.00000
151 -5.3994 2.00000
152 -5.3831 2.00000
153 -5.3715 2.00000
154 -5.3353 2.00000
155 -5.1174 2.00000
156 -5.0476 2.00000
157 -4.9703 2.00000
158 -4.7651 2.00000
159 -4.7075 2.00000
160 -4.7049 2.00000
161 -4.6716 2.00000
162 -4.5292 2.00000
163 -4.4808 2.00000
164 -4.3533 2.00000
165 -4.2850 2.00000
166 -4.0998 2.00000
167 -4.0808 2.00000
168 -3.9782 2.00000
169 -3.9574 2.00000
170 -3.7214 2.00000
171 -3.7022 2.00000
172 -3.6903 2.00000
173 -3.6049 2.00000
174 -3.5858 2.00000
175 -3.5639 2.00000
176 -3.4622 2.00000
177 -3.4458 2.00000
178 -3.3622 2.00000
179 -3.3506 2.00000
180 -3.3242 2.00000
181 -3.3102 2.00000
182 -3.2728 2.00000
183 -3.2638 2.00000
184 -3.2137 2.00000
185 -3.1531 2.00000
186 -3.1354 2.00000
187 -3.1240 2.00000
188 -3.1170 2.00000
189 -3.0914 2.00000
190 -3.0906 2.00000
191 -3.0212 2.00000
192 -2.9763 2.00000
193 -2.9669 2.00000
194 -2.9541 2.00000
195 -2.8962 2.00000
196 -2.8621 2.00000
197 -2.8252 2.00000
198 -2.8241 2.00000
199 -2.7982 2.00000
200 -2.7856 2.00000
201 -2.7450 2.00000
202 -2.6678 2.00000
203 -2.6515 2.00000
204 -2.6348 2.00000
205 -2.6093 2.00000
206 -2.5507 2.00000
207 -2.5191 2.00000
208 -2.5093 2.00000
209 -2.5065 2.00000
210 -2.4893 2.00000
211 -2.4185 2.00000
212 -2.3924 2.00000
213 -2.3689 2.00000
214 -2.3651 2.00000
215 -2.3545 2.00000
216 -2.3013 2.00000
217 -2.2867 2.00000
218 -2.2779 2.00000
219 -2.2519 2.00000
220 -2.2289 2.00000
221 -2.1832 2.00000
222 -2.1751 2.00000
223 -2.1401 2.00000
224 -2.0680 2.00000
225 -1.8782 2.00000
226 -1.8715 2.00000
227 -1.8596 2.00000
228 -1.8274 2.00000
229 -1.7355 2.00000
230 -1.6944 2.00000
231 -1.6615 2.00000
232 -1.6542 2.00000
233 -1.6281 2.00000
234 -1.5947 2.00000
235 -1.5159 2.00000
236 -1.4745 2.00000
237 -1.4725 2.00000
238 -1.4575 2.00000
239 -1.4396 2.00000
240 -1.4226 2.00000
241 -1.3567 2.00000
242 -1.3450 2.00000
243 -1.3274 2.00000
244 -1.3132 2.00000
245 -1.2519 2.00000
246 -1.2019 2.00000
247 -1.1926 2.00000
248 -1.1791 2.00000
249 -1.1218 2.00000
250 -1.1034 2.00000
251 -1.0914 2.00000
252 -1.0905 2.00000
253 -1.0560 2.00000
254 -1.0317 2.00000
255 -1.0228 2.00000
256 -0.9783 2.00000
257 -0.9704 2.00000
258 -0.9631 2.00000
259 -0.9110 2.00000
260 -0.9013 2.00000
261 -0.9008 2.00000
262 -0.8996 2.00000
263 -0.8743 2.00000
264 -0.8523 2.00000
265 -0.8393 2.00000
266 -0.7777 2.00000
267 -0.7742 2.00000
268 -0.7718 2.00000
269 -0.7519 2.00000
270 -0.7161 2.00000
271 -0.7043 2.00000
272 -0.7001 2.00000
273 -0.6611 2.00000
274 -0.6441 2.00000
275 -0.5604 2.00000
276 -0.5528 2.00000
277 -0.5451 2.00000
278 -0.5327 2.00000
279 -0.4971 2.00000
280 -0.4434 2.00000
281 4.2160 0.00000
282 4.9004 0.00000
283 5.4763 0.00000
284 5.8180 0.00000
285 5.8651 0.00000
286 6.1788 0.00000
287 6.3772 0.00000
288 6.4158 0.00000
289 6.4209 0.00000
290 6.4490 0.00000
291 6.8395 0.00000
292 6.9633 0.00000
293 6.9742 0.00000
294 7.0833 0.00000
295 7.1402 0.00000
296 7.1768 0.00000
297 7.2858 0.00000
298 7.3221 0.00000
299 7.3643 0.00000
300 7.4770 0.00000
301 7.5379 0.00000
302 7.5388 0.00000
303 7.5935 0.00000
304 7.5951 0.00000
305 7.6427 0.00000
306 7.6665 0.00000
307 7.7600 0.00000
308 7.7621 0.00000
309 7.7796 0.00000
310 7.7825 0.00000
311 7.8605 0.00000
312 7.9019 0.00000
313 7.9244 0.00000
314 7.9668 0.00000
315 8.0386 0.00000
316 8.0786 0.00000
317 8.0966 0.00000
318 8.1038 0.00000
319 8.1167 0.00000
320 8.1229 0.00000
321 8.1833 0.00000
322 8.1837 0.00000
323 8.1969 0.00000
324 8.2963 0.00000
325 8.3010 0.00000
326 8.3169 0.00000
327 8.3485 0.00000
328 8.3697 0.00000
329 8.4350 0.00000
330 8.4484 0.00000
331 8.4640 0.00000
332 8.4808 0.00000
333 8.5685 0.00000
334 8.6234 0.00000
335 8.6264 0.00000
336 8.6641 0.00000
337 8.7151 0.00000
338 8.7496 0.00000
339 8.7735 0.00000
340 8.7967 0.00000
341 8.8199 0.00000
342 8.8744 0.00000
343 8.8922 0.00000
344 8.9007 0.00000
345 8.9733 0.00000
346 9.0019 0.00000
347 9.0046 0.00000
348 9.0350 0.00000
349 9.0416 0.00000
350 9.1095 0.00000
351 9.1302 0.00000
352 9.1955 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -27.9952 2.00000
2 -27.9952 2.00000
3 -27.6973 2.00000
4 -27.6973 2.00000
5 -27.6896 2.00000
6 -27.6896 2.00000
7 -27.6649 2.00000
8 -27.6649 2.00000
9 -23.3334 2.00000
10 -23.3254 2.00000
11 -23.2723 2.00000
12 -23.2675 2.00000
13 -23.0424 2.00000
14 -23.0341 2.00000
15 -22.9822 2.00000
16 -22.9776 2.00000
17 -21.0737 2.00000
18 -21.0593 2.00000
19 -21.0562 2.00000
20 -21.0421 2.00000
21 -20.0069 2.00000
22 -19.9376 2.00000
23 -19.9242 2.00000
24 -19.9211 2.00000
25 -19.9050 2.00000
26 -19.8567 2.00000
27 -19.8484 2.00000
28 -19.8344 2.00000
29 -19.7060 2.00000
30 -19.7057 2.00000
31 -19.6882 2.00000
32 -19.6876 2.00000
33 -19.6679 2.00000
34 -19.6678 2.00000
35 -19.4354 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Hartree 5682.62974 4162.37943 4247.89814 -0.00003 0.00000 117.83208
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Total 6.7145555 19.7758875 17.4169129 0.0000000 0.0000000 2.6279811
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-----------------------------------------------------------------------------------------------
0.726E-10 -.895E-10 -.270E-10 0.300E-12 0.422E-12 -.483E-12 0.000E+00 -.178E-14 0.169E-13 -.214E-10 -.159E-11 -.387E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.30081 -0.00000 3.99422 -0.000722 -0.000000 -0.009907
5.62045 -0.00000 5.51666 0.000722 -0.000000 0.009907
3.05120 -0.00000 8.91882 0.003975 -0.000000 -0.016419
15.87007 -0.00000 0.59206 -0.003975 -0.000000 0.016419
22.87964 4.97655 8.07020 -0.025608 -0.011972 0.000692
15.76196 4.97655 1.46202 0.025608 -0.011972 -0.000692
5.90179 3.14702 1.45135 0.025608 0.011972 -0.000692
13.01948 3.14702 8.05953 -0.025608 0.011972 0.000692
9.46063 -0.00000 4.75544 0.000000 -0.000000 -0.000000
0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000
4.53055 4.06179 4.75011 0.000000 -0.000000 -0.000000
14.39072 4.06179 4.76078 0.000000 -0.000000 -0.000000
19.52464 4.03834 2.37599 -0.017352 0.001239 -0.053394
19.11696 4.03834 7.15622 0.017352 0.001239 0.053394
9.25680 4.08523 7.14556 0.017352 -0.001239 0.053394
9.66447 4.08523 2.36533 -0.017352 -0.001239 -0.053394
21.22067 5.36837 4.92246 0.014650 0.831793 0.331379
17.42093 5.36837 4.60975 -0.014650 0.831793 -0.331379
7.56077 2.75520 4.59909 -0.014650 -0.831793 -0.331379
11.36050 2.75520 4.91180 0.014650 -0.831793 0.331379
16.99009 2.73227 9.38518 -0.115254 -0.696913 -0.160052
21.65152 2.73227 0.14704 0.115254 -0.696913 0.160052
11.79135 5.39131 0.13637 0.115254 0.696913 0.160052
7.12992 5.39131 9.37451 -0.115254 0.696913 -0.160052
3.96772 -0.00000 2.60059 -0.057125 -0.000000 0.013093
14.95354 -0.00000 6.91029 0.057125 -0.000000 -0.013093
2.25420 -0.00000 5.91529 -0.106528 -0.000000 -0.026731
16.66707 -0.00000 3.59560 0.106528 -0.000000 0.026731
23.14211 6.33434 1.31201 -0.041678 0.049874 0.014749
15.49949 6.33434 8.22021 0.041678 0.049874 -0.014749
5.63932 1.78924 8.20955 0.041678 -0.049874 -0.014749
13.28195 1.78924 1.30134 -0.041678 -0.049874 0.014749
20.39808 3.78305 8.70574 0.075102 0.061484 -0.060768
18.24352 3.78305 0.82647 -0.075102 0.061484 0.060768
8.38336 4.34052 0.81581 -0.075102 -0.061484 0.060768
10.53791 4.34052 8.69508 0.075102 -0.061484 -0.060768
20.79583 4.35983 3.95004 0.032060 -0.143992 -0.135337
17.84577 4.35983 5.58218 -0.032060 -0.143992 0.135337
7.98560 3.76374 5.57151 -0.032060 0.143992 0.135337
10.93567 3.76374 3.93937 0.032060 0.143992 -0.135337
20.67332 5.07122 6.27553 0.127232 0.056159 -0.228275
17.96828 5.07122 3.25669 -0.127232 0.056159 0.228275
8.10811 3.05235 3.24602 -0.127232 -0.056159 0.228275
10.81315 3.05235 6.26487 0.127232 -0.056159 -0.228275
20.78892 6.74556 4.49445 0.251002 -0.570174 0.227557
17.85268 6.74556 5.03776 -0.251002 -0.570174 -0.227557
7.99251 1.37801 5.02710 -0.251002 0.570174 -0.227557
10.92875 1.37801 4.48379 0.251002 0.570174 0.227557
20.35923 1.38691 9.15949 0.266928 0.479862 0.211662
18.28238 1.38691 0.37272 -0.266928 0.479862 -0.211662
8.42221 6.73666 0.36206 -0.266928 -0.479862 -0.211662
10.49906 6.73666 9.14883 0.266928 -0.479862 0.211662
21.10228 2.99510 1.51980 0.132978 0.015198 -0.105906
17.53932 2.99510 8.01241 -0.132978 0.015198 0.105906
7.67915 5.12847 8.00175 -0.132978 -0.015198 0.105906
11.24212 5.12847 1.50914 0.132978 -0.015198 -0.105906
22.71488 5.40748 5.01965 -0.242054 0.047767 -0.050116
15.92672 5.40748 4.51256 0.242054 0.047767 0.050116
6.06655 2.71610 4.50190 0.242054 -0.047767 0.050116
12.85471 2.71610 5.00899 -0.242054 -0.047767 -0.050116
3.40994 2.70455 0.17341 -0.242341 0.005232 -0.041278
15.51133 2.70455 9.33748 0.242341 0.005232 0.041278
25.37150 5.41902 9.34815 0.242341 -0.005232 0.041278
13.27011 5.41902 0.18407 -0.242341 -0.005232 -0.041278
0.60566 -0.00000 2.08000 0.450442 -0.000000 -0.604472
18.31560 -0.00000 7.43089 -0.450442 -0.000000 0.604472
9.69439 -0.00000 6.86909 1.050003 -0.000000 -0.330547
9.22688 -0.00000 2.64180 -1.050003 -0.000000 0.330547
3.66255 2.81044 6.19386 0.268919 -0.018170 0.336593
15.25872 2.81044 3.31702 -0.268919 -0.018170 -0.336593
25.11889 5.31313 3.32769 -0.268919 0.018170 -0.336593
13.52272 5.31313 6.20453 0.268919 0.018170 0.336593
20.09973 5.82458 1.41988 0.505807 -0.892325 -0.278143
18.54187 5.82458 8.11234 -0.505807 -0.892325 0.278143
8.68171 2.29899 8.10167 -0.505807 0.892325 0.278143
10.23956 2.29899 1.40921 0.505807 0.892325 -0.278143
19.59377 2.18379 6.18751 0.343160 0.632632 -0.065562
19.04783 2.18379 3.34470 -0.343160 0.632632 0.065562
9.18766 5.93978 3.33404 -0.343160 -0.632632 0.065562
9.73361 5.93978 6.17685 0.343160 -0.632632 -0.065562
3.60080 3.02192 3.24997 0.173759 0.019879 0.036666
15.32046 3.02192 6.26091 -0.173759 0.019879 -0.036666
25.18063 5.10166 6.27158 -0.173759 -0.019879 -0.036666
13.46097 5.10166 3.26064 0.173759 -0.019879 0.036666
12.07454 -0.00000 8.00260 -0.160487 -0.000000 -0.340861
6.84673 -0.00000 1.50828 0.160487 -0.000000 0.340861
1.60004 -0.00000 2.20976 -0.707529 -0.000000 0.605044
17.32123 -0.00000 7.30113 0.707529 -0.000000 -0.605044
0.05830 -0.00000 2.88543 0.643122 -0.000000 0.296781
18.86297 -0.00000 6.62545 -0.643122 -0.000000 -0.296781
10.66454 -0.00000 7.16158 0.114347 -0.000000 0.194372
8.25673 -0.00000 2.34931 -0.114347 -0.000000 -0.194372
9.21280 -0.00000 7.69777 -0.625848 -0.000000 0.558484
9.70846 -0.00000 1.81312 0.625848 -0.000000 -0.558484
4.29799 2.44265 6.88014 0.122543 0.252089 0.020769
14.62327 2.44265 2.63075 -0.122543 0.252089 -0.020769
24.48344 5.68092 2.64141 -0.122543 -0.252089 -0.020769
14.15816 5.68092 6.89080 0.122543 -0.252089 0.020769
3.08946 2.03760 6.01516 -0.303791 -0.228258 -0.295727
15.83181 2.03760 3.49572 0.303791 -0.228258 0.295727
25.69198 6.08597 3.50639 0.303791 0.228258 0.295727
12.94963 6.08597 6.02583 -0.303791 0.228258 -0.295727
21.09791 5.93935 1.35681 -0.622656 0.334991 0.248307
17.54369 5.93935 8.17540 0.622656 0.334991 -0.248307
7.68352 2.18423 8.16474 0.622656 -0.334991 -0.248307
11.23774 2.18423 1.34615 -0.622656 -0.334991 0.248307
19.66091 6.54201 1.89796 0.291754 0.017954 0.529423
18.98069 6.54201 7.63425 -0.291754 0.017954 -0.529423
9.12053 1.58156 7.62359 -0.291754 -0.017954 -0.529423
9.80074 1.58156 1.88730 0.291754 -0.017954 0.529423
20.46781 1.74231 6.19778 0.157151 -0.029112 -0.069698
18.17379 1.74231 3.33444 -0.157151 -0.029112 0.069698
8.31363 6.38126 3.32377 -0.157151 0.029112 0.069698
10.60764 6.38126 6.18712 0.157151 0.029112 -0.069698
19.00512 1.54979 6.61367 -0.461176 0.127144 0.508842
19.63648 1.54979 2.91855 0.461176 0.127144 -0.508842
9.77632 6.57378 2.90788 0.461176 -0.127144 -0.508842
9.14495 6.57378 6.60300 -0.461176 -0.127144 0.508842
3.69035 2.04389 3.10713 -0.188389 0.194561 -0.026122
15.23092 2.04389 6.40376 0.188389 0.194561 0.026122
25.09109 6.07968 6.41443 0.188389 -0.194561 0.026122
13.55051 6.07968 3.11779 -0.188389 -0.194561 -0.026122
22.50501 3.32200 2.80816 -0.042679 -0.301741 -0.057732
16.13659 3.32200 6.72405 0.042679 -0.301741 0.057732
6.27643 4.80157 6.71339 0.042679 0.301741 0.057732
12.64484 4.80157 2.79750 -0.042679 0.301741 -0.057732
13.00489 -0.00000 7.62816 -0.291996 -0.000000 0.519742
5.91638 -0.00000 1.88272 0.291996 -0.000000 -0.519742
12.05340 -0.00000 8.99023 0.440989 -0.000000 -0.312327
6.86787 -0.00000 0.52065 -0.440989 -0.000000 0.312327
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -674.5255502644 eV
energy without entropy= -674.5255502644 energy(sigma->0) = -674.52555026
d Force = 0.2163522E+01[ 0.279E+00, 0.405E+01] d Energy = 0.1956711E+01 0.207E+00
d Force =-0.8082705E+02[-0.906E+02,-0.711E+02] d Ewald = 0.2851158E+02-0.109E+03
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--------------------------------------- Iteration 4( 1) ---------------------------------------
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eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.2565207E+01 (-0.1713174E+02)
number of electron 559.9999969 magnetization
augmentation part 35.8114558 magnetization
free energy = -0.677090885529E+03 energy without entropy= -0.677090885529E+03
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--------------------------------------- Iteration 4( 2) ---------------------------------------