iterations/neb0_image04_iter37_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:31:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.525- 76 1.59 78 1.62 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38
17 0.100 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.228 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.38
27 0.605 0.538 0.309- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.37 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39
38 0.349 0.464 0.563- 23 2.38 26 2.38 40 2.38 20 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.602 0.660 0.740- 77 1.59 75 1.60 56 1.64 74 1.68
43 0.357 0.594 0.519- 26 1.63 11 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.753- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.744- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.033 0.623 0.732- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.745 0.654- 79 0.99
74 0.465 0.684 0.633- 11 1.67 42 1.68
75 0.803 0.675 0.721- 42 1.60
76 0.362 0.678 0.388- 11 1.59
77 0.556 0.680 0.876- 42 1.59
78 0.129 0.669 0.553- 11 1.62
79 0.418 0.782 0.676- 73 0.99
80 0.594 0.747 0.508-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848311990 0.307115860 0.062963150
0.848734680 0.385117680 0.444576760
0.098273290 0.307001940 0.192986340
0.098477440 0.383134590 0.317905780
0.855488800 0.541266430 0.436823370
0.104037530 0.537490480 0.307504510
0.849097840 0.458397620 0.065153440
0.844948730 0.229297650 0.442202790
0.099489970 0.458350670 0.192949800
0.094826980 0.228548530 0.313904770
0.334581760 0.658604890 0.525226560
0.848717560 0.307667180 0.564517020
0.849055380 0.383569020 0.938964040
0.098669880 0.308091010 0.693808520
0.099422760 0.386245300 0.812585790
0.849231300 0.537396630 0.948870840
0.099916380 0.541526250 0.823152650
0.850024090 0.464017780 0.562001990
0.844974850 0.228499380 0.942741790
0.099072470 0.465331250 0.693423690
0.095030200 0.229353330 0.814844130
0.348337890 0.307085530 0.063005190
0.348920420 0.385072000 0.444207670
0.598357020 0.307092150 0.192918050
0.599147040 0.383120030 0.317957150
0.354623640 0.540627470 0.435039760
0.605498260 0.538417340 0.308615240
0.350379640 0.458284850 0.066374930
0.344941600 0.229066180 0.442044010
0.600499880 0.458808030 0.194511400
0.594972180 0.228669140 0.313869630
0.348426570 0.307504060 0.564338020
0.349497030 0.383684570 0.939485980
0.598511980 0.307875330 0.693511380
0.599197140 0.385850950 0.812315140
0.348122540 0.536765690 0.950986420
0.596321640 0.540518650 0.822276130
0.349428170 0.464052190 0.562528550
0.344971160 0.228466600 0.942822980
0.599959330 0.464404400 0.692642980
0.594942650 0.229233500 0.814795590
0.601738560 0.660232010 0.740132580
0.357186630 0.594099900 0.518916170
0.111615380 0.589526020 0.211526960
0.333912510 0.177857010 0.541204820
0.083623650 0.176922130 0.215921270
0.362422420 0.588632780 0.046659620
0.129593900 0.599299840 0.753239620
0.333729080 0.176964180 0.041123450
0.083927310 0.178592780 0.714467890
0.853010420 0.594064400 0.525931030
0.614193130 0.589765410 0.211086390
0.833767320 0.178140940 0.541489840
0.583930830 0.177058520 0.215850140
0.861764300 0.589380960 0.044707820
0.594553720 0.595455770 0.743692070
0.833882420 0.177008480 0.041062250
0.583802990 0.178376490 0.714678270
0.011981920 0.593549200 0.151236210
0.933057940 0.174728490 0.601578300
0.182678520 0.173309270 0.155868490
0.262451050 0.593675180 0.106027180
0.032775370 0.622894550 0.732372260
0.932860500 0.173410590 0.101205580
0.183389020 0.174976430 0.654589120
0.942606110 0.621756290 0.521049760
0.513317530 0.593885530 0.151745360
0.433100880 0.174408680 0.601340850
0.682898680 0.173444370 0.155718220
0.762163630 0.594038810 0.104992500
0.432776610 0.173385950 0.101195770
0.683193100 0.174885470 0.654686860
0.437527110 0.744981170 0.653543860
0.464580310 0.684054280 0.633195770
0.803179890 0.674727380 0.720956260
0.361799200 0.678431680 0.387677930
0.556362780 0.680220730 0.875959040
0.129272010 0.668557600 0.552845080
0.417698710 0.782279690 0.675666940
0.594277640 0.746833250 0.507755870
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84831199 0.30711586 0.06296315
0.84873468 0.38511768 0.44457676
0.09827329 0.30700194 0.19298634
0.09847744 0.38313459 0.31790578
0.85548880 0.54126643 0.43682337
0.10403753 0.53749048 0.30750451
0.84909784 0.45839762 0.06515344
0.84494873 0.22929765 0.44220279
0.09948997 0.45835067 0.19294980
0.09482698 0.22854853 0.31390477
0.33458176 0.65860489 0.52522656
0.84871756 0.30766718 0.56451702
0.84905538 0.38356902 0.93896404
0.09866988 0.30809101 0.69380852
0.09942276 0.38624530 0.81258579
0.84923130 0.53739663 0.94887084
0.09991638 0.54152625 0.82315265
0.85002409 0.46401778 0.56200199
0.84497485 0.22849938 0.94274179
0.09907247 0.46533125 0.69342369
0.09503020 0.22935333 0.81484413
0.34833789 0.30708553 0.06300519
0.34892042 0.38507200 0.44420767
0.59835702 0.30709215 0.19291805
0.59914704 0.38312003 0.31795715
0.35462364 0.54062747 0.43503976
0.60549826 0.53841734 0.30861524
0.35037964 0.45828485 0.06637493
0.34494160 0.22906618 0.44204401
0.60049988 0.45880803 0.19451140
0.59497218 0.22866914 0.31386963
0.34842657 0.30750406 0.56433802
0.34949703 0.38368457 0.93948598
0.59851198 0.30787533 0.69351138
0.59919714 0.38585095 0.81231514
0.34812254 0.53676569 0.95098642
0.59632164 0.54051865 0.82227613
0.34942817 0.46405219 0.56252855
0.34497116 0.22846660 0.94282298
0.59995933 0.46440440 0.69264298
0.59494265 0.22923350 0.81479559
0.60173856 0.66023201 0.74013258
0.35718663 0.59409990 0.51891617
0.11161538 0.58952602 0.21152696
0.33391251 0.17785701 0.54120482
0.08362365 0.17692213 0.21592127
0.36242242 0.58863278 0.04665962
0.12959390 0.59929984 0.75323962
0.33372908 0.17696418 0.04112345
0.08392731 0.17859278 0.71446789
0.85301042 0.59406440 0.52593103
0.61419313 0.58976541 0.21108639
0.83376732 0.17814094 0.54148984
0.58393083 0.17705852 0.21585014
0.86176430 0.58938096 0.04470782
0.59455372 0.59545577 0.74369207
0.83388242 0.17700848 0.04106225
0.58380299 0.17837649 0.71467827
0.01198192 0.59354920 0.15123621
0.93305794 0.17472849 0.60157830
0.18267852 0.17330927 0.15586849
0.26245105 0.59367518 0.10602718
0.03277537 0.62289455 0.73237226
0.93286050 0.17341059 0.10120558
0.18338902 0.17497643 0.65458912
0.94260611 0.62175629 0.52104976
0.51331753 0.59388553 0.15174536
0.43310088 0.17440868 0.60134085
0.68289868 0.17344437 0.15571822
0.76216363 0.59403881 0.10499250
0.43277661 0.17338595 0.10119577
0.68319310 0.17488547 0.65468686
0.43752711 0.74498117 0.65354386
0.46458031 0.68405428 0.63319577
0.80317989 0.67472738 0.72095626
0.36179920 0.67843168 0.38767793
0.55636278 0.68022073 0.87595904
0.12927201 0.66855760 0.55284508
0.41769871 0.78227969 0.67566694
0.59427764 0.74683325 0.50775587
position of ions in cartesian coordinates (Angst):
6.50069961 7.77807769 0.68234803
6.50393873 9.75356739 4.81799394
0.75307805 7.77519253 2.09144314
0.75464247 9.70334325 3.44522759
6.55569622 13.70822186 4.73396843
0.79725000 13.61259139 3.33250633
6.50672166 11.60946980 0.70608477
6.47492661 5.80723814 4.79226661
0.76240159 11.60828074 2.09104715
0.72666863 5.78826578 3.40186761
2.56393349 16.67995917 5.69201679
6.50380753 7.79204053 6.11781772
6.50639628 9.71434571 10.17579743
0.75611716 7.80277454 7.51898332
0.76188655 9.78212572 8.80620348
6.50774438 13.61021453 10.28316000
0.76566921 13.71480211 8.92071929
6.51381960 11.75180710 6.09056169
6.47512677 5.78702100 10.21673789
0.75920224 11.78507230 7.51481282
0.72822593 5.80864831 8.83067770
2.66934808 7.77730955 0.68280363
2.67381207 9.75241049 4.81399401
4.58526968 7.77747721 2.09070307
4.59132368 9.70297450 3.44578430
2.71751642 13.69203943 4.71463899
4.63999372 13.63606524 3.34454360
2.68499422 11.60661377 0.71932237
2.64332197 5.80137589 4.79054587
4.60169063 11.61986393 2.10797061
4.55933131 5.79132037 3.40148679
2.67002765 7.78790932 6.11587785
2.67823069 9.71727216 10.18145383
4.58645715 7.79731218 7.51576314
4.59170760 9.77213833 8.80327037
2.66769784 13.59423522 10.30608709
4.56967236 13.68928343 8.91122021
2.67770301 11.75267857 6.09626815
2.64354850 5.78619080 10.21761777
4.59754834 11.76159872 7.50635206
4.55910502 5.80561347 8.83015166
4.61118276 16.72116793 8.02100920
2.73715686 15.04629289 5.62362945
0.85531982 14.93045389 2.29237266
2.55880496 4.50444221 5.86517735
0.64081639 4.48076525 2.33999494
2.77727925 14.90783151 0.50566243
0.99309102 15.17798761 8.16305360
2.55739931 4.48183022 0.44566552
0.64314337 4.52307646 7.74287429
6.53670415 15.04539381 5.69965131
4.70662337 14.93651673 2.28759809
6.38924235 4.51163307 5.86826618
4.47472034 4.48421949 2.33922409
6.60378601 14.92678007 0.48451027
4.55612461 15.08063192 8.05958432
6.39012437 4.48295217 0.44500228
4.47374069 4.51759866 7.74515423
0.09181865 15.03234575 1.63898613
7.15011630 4.42520868 6.51946045
1.39988377 4.38926523 1.68918735
2.01118864 15.03553634 1.14904412
0.25116094 15.77555195 7.93690860
7.14860330 4.39183128 1.09679118
1.40532840 4.43148806 7.09395249
7.22328488 15.74672415 5.64675172
3.93360356 15.04086371 1.64450392
3.31889535 4.41710911 6.51688714
5.23312087 4.39268680 1.68755884
5.84053611 15.04474571 1.13783102
3.31641044 4.39120725 1.09668487
5.23537704 4.42918439 7.09501172
3.35281400 18.86754211 7.08262473
3.56012537 17.32449551 6.86210719
6.15484782 17.08828057 7.81319044
2.77250345 17.18209641 4.20136652
4.26346362 17.22740625 9.49299587
0.99062434 16.93202349 5.99132587
3.20086698 19.81217188 7.32237830
4.55400898 18.91444826 5.50268238
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089915E+04 (-0.1161235E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -36889.18367929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65942194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00064922
eigenvalues EBANDS = -541.65792093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.91451002 eV
energy without entropy = 2089.91515924 energy(sigma->0) = 2089.91472643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231655E+04 (-0.2140821E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -36889.18367929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65942194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01311104
eigenvalues EBANDS = -2773.30006899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.74009985 eV
energy without entropy = -141.72698882 energy(sigma->0) = -141.73572951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3243519E+03 (-0.3209164E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -36889.18367929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65942194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02814147
eigenvalues EBANDS = -3097.63691343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.09197473 eV
energy without entropy = -466.06383326 energy(sigma->0) = -466.08259424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1240529E+02 (-0.1235065E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -36889.18367929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65942194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03011975
eigenvalues EBANDS = -3110.04022412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.49726371 eV
energy without entropy = -478.46714395 energy(sigma->0) = -478.48722379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4675798E+00 (-0.4673175E+00)
number of electron 326.0000051 magnetization
augmentation part 12.2567791 magnetization
Broyden mixing:
rms(total) = 0.43101E+01 rms(broyden)= 0.43069E+01
rms(prec ) = 0.45057E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -36889.18367929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65942194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03014217
eigenvalues EBANDS = -3110.50778153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.96484352 eV
energy without entropy = -478.93470136 energy(sigma->0) = -478.95479613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3149249E+02 (-0.1460623E+02)
number of electron 326.0000035 magnetization
augmentation part 8.4575923 magnetization
Broyden mixing:
rms(total) = 0.38191E+01 rms(broyden)= 0.38168E+01
rms(prec ) = 0.41058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
0.5905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37286.08256452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34290525
PAW double counting = 19961.76803258 -19293.00924534
entropy T*S EENTRO = -0.02038057
eigenvalues EBANDS = -2702.36295825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.47235200 eV
energy without entropy = -447.45197143 energy(sigma->0) = -447.46555848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7106916E+01 (-0.3080504E+02)
number of electron 326.0000061 magnetization
augmentation part 9.4381220 magnetization
Broyden mixing:
rms(total) = 0.20985E+01 rms(broyden)= 0.20955E+01
rms(prec ) = 0.22147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
1.1573 0.3997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37318.39064279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25411230
PAW double counting = 24047.37208209 -23377.35921685
entropy T*S EENTRO = -0.03076682
eigenvalues EBANDS = -2678.31669468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.57926789 eV
energy without entropy = -454.54850107 energy(sigma->0) = -454.56901228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6068589E+01 (-0.8824523E+00)
number of electron 326.0000062 magnetization
augmentation part 9.5016539 magnetization
Broyden mixing:
rms(total) = 0.12654E+01 rms(broyden)= 0.12652E+01
rms(prec ) = 0.13737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
0.4523 0.9587 2.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37361.20608901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.55483762
PAW double counting = 29281.59589185 -28612.18519911
entropy T*S EENTRO = 0.00327590
eigenvalues EBANDS = -2633.16525451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.51067841 eV
energy without entropy = -448.51395431 energy(sigma->0) = -448.51177038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2594475E+01 (-0.1927006E+01)
number of electron 326.0000059 magnetization
augmentation part 8.9798936 magnetization
Broyden mixing:
rms(total) = 0.92709E+00 rms(broyden)= 0.92229E+00
rms(prec ) = 0.99565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
2.0397 0.9903 0.4309 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37388.42011009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58857983
PAW double counting = 35111.19154825 -34442.77789070
entropy T*S EENTRO = 0.01576927
eigenvalues EBANDS = -2608.40595872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91620331 eV
energy without entropy = -445.93197259 energy(sigma->0) = -445.92145974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7694383E+00 (-0.3994658E+00)
number of electron 326.0000055 magnetization
augmentation part 8.8973378 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.11005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
1.9881 0.9840 0.4410 0.3722 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37389.28243177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67919519
PAW double counting = 35272.41461165 -34603.84795838
entropy T*S EENTRO = 0.04465839
eigenvalues EBANDS = -2607.04669889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14676497 eV
energy without entropy = -445.19142336 energy(sigma->0) = -445.16165110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5919051E+00 (-0.6171831E-01)
number of electron 326.0000057 magnetization
augmentation part 9.0608060 magnetization
Broyden mixing:
rms(total) = 0.61757E+00 rms(broyden)= 0.61656E+00
rms(prec ) = 0.66693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
1.7520 0.9075 0.9075 0.9027 0.4816 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37388.28728446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39687209
PAW double counting = 34928.67510469 -34259.87737628
entropy T*S EENTRO = -0.01177270
eigenvalues EBANDS = -2607.34226206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55485987 eV
energy without entropy = -444.54308717 energy(sigma->0) = -444.55093564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4038723E+00 (-0.9510202E+00)
number of electron 326.0000059 magnetization
augmentation part 9.4780683 magnetization
Broyden mixing:
rms(total) = 0.70580E+00 rms(broyden)= 0.70063E+00
rms(prec ) = 0.81097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
2.1880 0.9962 0.9962 0.7310 0.7310 0.4555 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37387.02499308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02592483
PAW double counting = 34131.82431145 -33462.54269987
entropy T*S EENTRO = 0.00583154
eigenvalues EBANDS = -2609.13896586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95873214 eV
energy without entropy = -444.96456368 energy(sigma->0) = -444.96067599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4569725E+00 (-0.1410513E+00)
number of electron 326.0000042 magnetization
augmentation part 8.8773232 magnetization
Broyden mixing:
rms(total) = 0.81346E+00 rms(broyden)= 0.80967E+00
rms(prec ) = 0.88012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.1784 0.9909 0.9909 0.7327 0.7327 0.4567 0.3019 0.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37387.41495418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29585569
PAW double counting = 35110.42641958 -34441.25337042
entropy T*S EENTRO = -0.09356369
eigenvalues EBANDS = -2609.35400551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50175969 eV
energy without entropy = -444.40819599 energy(sigma->0) = -444.47057179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1823015E+00 (-0.4458788E-01)
number of electron 326.0000047 magnetization
augmentation part 8.9060387 magnetization
Broyden mixing:
rms(total) = 0.65542E+00 rms(broyden)= 0.65452E+00
rms(prec ) = 0.71694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
1.7580 1.7580 0.9041 0.9041 0.5098 0.5098 0.4403 0.3260 0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37387.81903590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24510440
PAW double counting = 35094.43521454 -34425.24065946
entropy T*S EENTRO = -0.09601255
eigenvalues EBANDS = -2608.73592808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31945820 eV
energy without entropy = -444.22344565 energy(sigma->0) = -444.28745402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1411443E-01 (-0.3816235E+00)
number of electron 326.0000052 magnetization
augmentation part 9.3128778 magnetization
Broyden mixing:
rms(total) = 0.67819E+00 rms(broyden)= 0.67486E+00
rms(prec ) = 0.73550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
2.0480 2.0480 0.9913 0.6054 0.6054 0.6037 0.6037 0.3819 0.2849 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37384.52608954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89235467
PAW double counting = 34504.96608302 -33835.46697253
entropy T*S EENTRO = -0.03909885
eigenvalues EBANDS = -2612.05170825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33357263 eV
energy without entropy = -444.29447378 energy(sigma->0) = -444.32053968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1687125E+00 (-0.1298352E-01)
number of electron 326.0000054 magnetization
augmentation part 9.3288741 magnetization
Broyden mixing:
rms(total) = 0.54269E+00 rms(broyden)= 0.54255E+00
rms(prec ) = 0.59040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8781
2.1556 2.1556 1.1717 0.8600 0.8600 0.5565 0.5565 0.4286 0.4286 0.3038
0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.80163523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95396558
PAW double counting = 34451.40195939 -33781.82935674
entropy T*S EENTRO = -0.06057951
eigenvalues EBANDS = -2613.72107243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16486009 eV
energy without entropy = -444.10428058 energy(sigma->0) = -444.14466692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1046380E+00 (-0.7734191E-01)
number of electron 326.0000055 magnetization
augmentation part 9.1878374 magnetization
Broyden mixing:
rms(total) = 0.10572E+00 rms(broyden)= 0.92752E-01
rms(prec ) = 0.98273E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
2.5155 1.5804 1.5804 0.8434 0.8434 0.7003 0.7003 0.4368 0.4117 0.4117
0.3057 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.13107479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12170277
PAW double counting = 34602.14053165 -33932.60598636
entropy T*S EENTRO = -0.06656692
eigenvalues EBANDS = -2614.41068725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06022205 eV
energy without entropy = -443.99365513 energy(sigma->0) = -444.03803307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7477964E-01 (-0.5215840E-02)
number of electron 326.0000055 magnetization
augmentation part 9.1622635 magnetization
Broyden mixing:
rms(total) = 0.96764E-01 rms(broyden)= 0.96091E-01
rms(prec ) = 0.10568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9049
2.5547 1.7550 1.7550 0.8164 0.8164 0.8348 0.8348 0.4730 0.4730 0.5150
0.4490 0.3048 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37384.54900238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25968057
PAW double counting = 34823.56299019 -34154.10380181
entropy T*S EENTRO = -0.06344319
eigenvalues EBANDS = -2612.13328392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13500168 eV
energy without entropy = -444.07155849 energy(sigma->0) = -444.11385395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6437286E-02 (-0.2516988E-02)
number of electron 326.0000056 magnetization
augmentation part 9.1946623 magnetization
Broyden mixing:
rms(total) = 0.39455E-01 rms(broyden)= 0.39091E-01
rms(prec ) = 0.41704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
2.6163 1.8747 1.8747 0.8197 0.8197 0.9201 0.9201 0.7490 0.6463 0.4565
0.4565 0.4346 0.3054 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37385.56817330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30070323
PAW double counting = 34886.16998250 -34216.71271898
entropy T*S EENTRO = -0.06683063
eigenvalues EBANDS = -2611.15626063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14143897 eV
energy without entropy = -444.07460834 energy(sigma->0) = -444.11916209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6883372E-02 (-0.5158021E-03)
number of electron 326.0000056 magnetization
augmentation part 9.2106579 magnetization
Broyden mixing:
rms(total) = 0.51072E-01 rms(broyden)= 0.50912E-01
rms(prec ) = 0.57223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
2.6924 1.8603 1.8603 1.6002 0.8310 0.8310 0.8619 0.8619 0.8658 0.6187
0.4618 0.4618 0.4391 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37385.50422337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32542945
PAW double counting = 34898.98249687 -34229.51461078
entropy T*S EENTRO = -0.06544574
eigenvalues EBANDS = -2611.26382761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14832234 eV
energy without entropy = -444.08287660 energy(sigma->0) = -444.12650710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2388872E-02 (-0.9221659E-03)
number of electron 326.0000055 magnetization
augmentation part 9.1787648 magnetization
Broyden mixing:
rms(total) = 0.31053E-01 rms(broyden)= 0.30779E-01
rms(prec ) = 0.33835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9877
2.7448 2.1124 1.6199 1.6199 1.1167 1.1167 0.8101 0.8101 0.8557 0.4646
0.4646 0.5709 0.5709 0.4400 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37384.74520591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35222732
PAW double counting = 34908.37037272 -34238.90761280
entropy T*S EENTRO = -0.06580033
eigenvalues EBANDS = -2612.04655106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15071121 eV
energy without entropy = -444.08491088 energy(sigma->0) = -444.12877777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2825174E-02 (-0.1639890E-03)
number of electron 326.0000055 magnetization
augmentation part 9.1797621 magnetization
Broyden mixing:
rms(total) = 0.23902E-01 rms(broyden)= 0.23832E-01
rms(prec ) = 0.26966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
2.9910 2.3773 1.6387 1.6387 1.3156 0.8077 0.8077 0.8858 0.8858 0.6372
0.6372 0.4623 0.4623 0.5602 0.4390 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37384.32283631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35993793
PAW double counting = 34916.20006841 -34246.74087706
entropy T*S EENTRO = -0.06362452
eigenvalues EBANDS = -2612.47806367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15353639 eV
energy without entropy = -444.08991187 energy(sigma->0) = -444.13232821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1484507E-02 (-0.3369951E-04)
number of electron 326.0000055 magnetization
augmentation part 9.1819920 magnetization
Broyden mixing:
rms(total) = 0.18261E-01 rms(broyden)= 0.18258E-01
rms(prec ) = 0.20704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
3.4399 2.5685 1.6379 1.6379 1.6341 0.8339 0.8339 1.0435 0.8562 0.8562
0.8046 0.6169 0.6169 0.4630 0.4630 0.4395 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37383.94516850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35894710
PAW double counting = 34910.49798758 -34241.03367456
entropy T*S EENTRO = -0.06408004
eigenvalues EBANDS = -2612.86089132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15502089 eV
energy without entropy = -444.09094085 energy(sigma->0) = -444.13366088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1898242E-02 (-0.1919217E-03)
number of electron 326.0000056 magnetization
augmentation part 9.1925227 magnetization
Broyden mixing:
rms(total) = 0.84411E-02 rms(broyden)= 0.82923E-02
rms(prec ) = 0.95645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
3.5726 2.5665 1.6543 1.6543 1.4821 1.2794 0.8344 0.8344 0.8725 0.8725
0.6891 0.6891 0.6745 0.6745 0.4629 0.4629 0.4395 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37383.49826472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35144904
PAW double counting = 34903.83070392 -34234.36139351
entropy T*S EENTRO = -0.06547840
eigenvalues EBANDS = -2613.30579431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15691914 eV
energy without entropy = -444.09144074 energy(sigma->0) = -444.13509300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5515048E-03 (-0.1719393E-04)
number of electron 326.0000056 magnetization
augmentation part 9.1939699 magnetization
Broyden mixing:
rms(total) = 0.89164E-02 rms(broyden)= 0.89042E-02
rms(prec ) = 0.10269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
4.8309 2.4894 2.4894 1.8041 1.8041 1.0706 1.0706 0.8387 0.8387 0.8443
0.8443 0.8438 0.6578 0.6578 0.6533 0.4630 0.4630 0.4395 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37383.37244133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34850858
PAW double counting = 34903.28380558 -34233.81555949
entropy T*S EENTRO = -0.06517631
eigenvalues EBANDS = -2613.42846651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15747064 eV
energy without entropy = -444.09229433 energy(sigma->0) = -444.13574520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1082378E-02 (-0.2673310E-04)
number of electron 326.0000056 magnetization
augmentation part 9.1938405 magnetization
Broyden mixing:
rms(total) = 0.10401E-01 rms(broyden)= 0.10354E-01
rms(prec ) = 0.11275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
5.5710 2.5236 2.5236 1.7838 1.7838 1.0640 1.0640 0.8370 0.8370 0.9063
0.9063 0.9445 0.7121 0.7121 0.4629 0.4629 0.6108 0.6108 0.4395 0.3052
0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37383.08629622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35152261
PAW double counting = 34908.39031932 -34238.92735696
entropy T*S EENTRO = -0.06391602
eigenvalues EBANDS = -2613.71468460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15855302 eV
energy without entropy = -444.09463700 energy(sigma->0) = -444.13724768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1016961E-03 (-0.2285322E-04)
number of electron 326.0000056 magnetization
augmentation part 9.1892151 magnetization
Broyden mixing:
rms(total) = 0.73736E-02 rms(broyden)= 0.73398E-02
rms(prec ) = 0.76849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
5.8488 2.5879 2.5879 1.7726 1.7726 1.0181 1.0181 0.8327 0.8327 1.0402
1.0402 0.8985 0.8985 0.4629 0.4629 0.7100 0.7100 0.6164 0.6164 0.4395
0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.96895806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35280298
PAW double counting = 34909.49733467 -34240.03478359
entropy T*S EENTRO = -0.06380547
eigenvalues EBANDS = -2613.83310408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15865472 eV
energy without entropy = -444.09484924 energy(sigma->0) = -444.13738622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1344835E-03 (-0.3740512E-05)
number of electron 326.0000056 magnetization
augmentation part 9.1895023 magnetization
Broyden mixing:
rms(total) = 0.28692E-02 rms(broyden)= 0.27994E-02
rms(prec ) = 0.29440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
6.3483 2.9055 2.3882 1.8352 1.6976 1.6976 1.0719 1.0719 0.8328 0.8328
0.8908 0.8908 0.9337 0.9337 0.7149 0.7149 0.4629 0.4629 0.6202 0.6202
0.4395 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.91823401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35205698
PAW double counting = 34908.75349091 -34239.29042852
entropy T*S EENTRO = -0.06469524
eigenvalues EBANDS = -2613.88283816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15878920 eV
energy without entropy = -444.09409396 energy(sigma->0) = -444.13722412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1929842E-03 (-0.2882547E-05)
number of electron 326.0000056 magnetization
augmentation part 9.1902724 magnetization
Broyden mixing:
rms(total) = 0.16547E-02 rms(broyden)= 0.16516E-02
rms(prec ) = 0.17005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
6.7724 3.1378 2.2198 2.2198 1.6925 1.6925 1.0609 1.0609 0.8319 0.8319
0.9248 0.9248 0.9194 0.8793 0.8793 0.4629 0.4629 0.7358 0.7358 0.6217
0.6217 0.4395 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.82512011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34832942
PAW double counting = 34905.98392428 -34236.51980101
entropy T*S EENTRO = -0.06456570
eigenvalues EBANDS = -2613.97360790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15898218 eV
energy without entropy = -444.09441648 energy(sigma->0) = -444.13746028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4819709E-04 (-0.5235062E-06)
number of electron 326.0000056 magnetization
augmentation part 9.1901624 magnetization
Broyden mixing:
rms(total) = 0.10634E-02 rms(broyden)= 0.10596E-02
rms(prec ) = 0.11185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
7.0504 3.3370 2.4069 2.4069 1.7285 1.7285 1.1439 1.1439 1.0835 1.0835
1.0880 0.8330 0.8330 0.8679 0.8679 0.4629 0.4629 0.7284 0.7284 0.7299
0.6216 0.6216 0.4395 0.3052 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.77543461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34697887
PAW double counting = 34904.60832703 -34235.14380426
entropy T*S EENTRO = -0.06463781
eigenvalues EBANDS = -2614.02231845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15903038 eV
energy without entropy = -444.09439257 energy(sigma->0) = -444.13748444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4064175E-04 (-0.4343545E-06)
number of electron 326.0000056 magnetization
augmentation part 9.1899619 magnetization
Broyden mixing:
rms(total) = 0.99091E-03 rms(broyden)= 0.98695E-03
rms(prec ) = 0.11041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
7.0996 3.8107 2.4908 2.1715 1.6919 1.6919 1.8193 1.0748 1.0748 1.1045
1.1045 0.8323 0.8323 0.9100 0.9100 0.1817 0.3052 0.4629 0.4629 0.4395
0.7711 0.7711 0.7236 0.7236 0.6222 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.75543930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34697354
PAW double counting = 34905.00495832 -34235.54070247
entropy T*S EENTRO = -0.06468299
eigenvalues EBANDS = -2614.04203697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15907102 eV
energy without entropy = -444.09438803 energy(sigma->0) = -444.13751003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1685639E-04 (-0.5379737E-06)
number of electron 326.0000056 magnetization
augmentation part 9.1906847 magnetization
Broyden mixing:
rms(total) = 0.81726E-03 rms(broyden)= 0.80919E-03
rms(prec ) = 0.88419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
7.1702 3.9698 2.4804 2.1740 2.1740 1.7071 1.7071 1.1041 1.1041 1.1286
1.1286 0.8328 0.8328 0.9078 0.9078 0.1817 0.3052 0.4629 0.4629 0.8532
0.8532 0.4395 0.7793 0.7133 0.7133 0.6223 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.75002306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34662848
PAW double counting = 34904.83244967 -34235.36814684
entropy T*S EENTRO = -0.06461955
eigenvalues EBANDS = -2614.04723542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15908788 eV
energy without entropy = -444.09446833 energy(sigma->0) = -444.13754803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5235830E-05 (-0.1846484E-06)
number of electron 326.0000056 magnetization
augmentation part 9.1906847 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.00998464
-Hartree energ DENC = -37382.73389093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34678322
PAW double counting = 34904.90363345 -34235.43917506
entropy T*S EENTRO = -0.06462563
eigenvalues EBANDS = -2614.06367701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15909311 eV
energy without entropy = -444.09446748 energy(sigma->0) = -444.13755124
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9314 2 -89.9640 3 -89.9306 4 -89.9311 5 -90.0766
6 -90.0937 7 -89.8099 8 -90.2702 9 -89.8026 10 -90.2631
11 -90.3334 12 -89.9041 13 -89.9342 14 -89.9142 15 -89.9909
16 -90.0864 17 -90.0672 18 -89.9172 19 -90.2595 20 -89.9384
21 -90.2715 22 -89.9294 23 -89.9782 24 -89.9315 25 -89.9309
26 -90.1494 27 -90.0832 28 -89.7754 29 -90.2747 30 -89.7999
31 -90.2628 32 -89.9099 33 -89.9346 34 -89.9115 35 -89.9839
36 -90.0227 37 -90.1510 38 -89.9410 39 -90.2598 40 -89.9469
41 -90.2706 42 -90.2913 43 -76.6063 44 -76.8534 45 -77.0428
46 -77.0437 47 -76.7856 48 -76.5338 49 -77.0438 50 -77.0463
51 -76.5455 52 -76.8175 53 -77.0366 54 -77.0413 55 -76.8319
56 -76.6474 57 -77.0431 58 -77.0403 59 -40.0501 60 -40.3457
61 -40.3776 62 -40.0036 63 -40.3527 64 -40.3739 65 -40.3510
66 -40.3051 67 -39.9784 68 -40.3532 69 -40.3740 70 -39.9898
71 -40.3770 72 -40.3453 73 -37.4451 74 -68.2450 75 -80.6811
76 -80.3277 77 -80.3852 78 -80.9537 79 -77.7613 80 -77.7143
E-fermi : -0.9833 XC(G=0): -5.5450 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1871 2.00000
2 -25.0139 2.00000
3 -24.4502 2.00000
4 -24.4197 2.00000
5 -21.9927 2.00000
6 -21.7850 2.00000
7 -21.7413 2.00000
8 -21.6402 2.00000
9 -21.2531 2.00000
10 -21.2525 2.00000
11 -21.2502 2.00000
12 -21.2489 2.00000
13 -21.0664 2.00000
14 -21.0392 2.00000
15 -20.8485 2.00000
16 -20.8135 2.00000
17 -20.7545 2.00000
18 -20.7529 2.00000
19 -20.7205 2.00000
20 -20.6433 2.00000
21 -20.4858 2.00000
22 -20.3961 2.00000
23 -15.3728 2.00000
24 -12.4386 2.00000
25 -11.7516 2.00000
26 -11.4418 2.00000
27 -11.3612 2.00000
28 -11.0044 2.00000
29 -10.9949 2.00000
30 -10.8067 2.00000
31 -10.6835 2.00000
32 -10.4998 2.00000
33 -10.4779 2.00000
34 -10.3729 2.00000
35 -10.3673 2.00000
36 -10.2613 2.00000
37 -10.2248 2.00000
38 -10.1430 2.00000
39 -10.1228 2.00000
40 -10.1036 2.00000
41 -9.7764 2.00000
42 -9.7234 2.00000
43 -9.7110 2.00000
44 -9.6863 2.00000
45 -9.5601 2.00000
46 -9.3801 2.00000
47 -9.3206 2.00000
48 -9.2353 2.00000
49 -9.1486 2.00000
50 -8.9251 2.00000
51 -8.9021 2.00000
52 -8.7635 2.00000
53 -8.7326 2.00000
54 -8.5279 2.00000
55 -8.3683 2.00000
56 -8.1764 2.00000
57 -8.0697 2.00000
58 -7.9806 2.00000
59 -7.8721 2.00000
60 -7.8589 2.00000
61 -7.7450 2.00000
62 -7.7096 2.00000
63 -7.6358 2.00000
64 -7.5329 2.00000
65 -7.2059 2.00000
66 -7.1125 2.00000
67 -7.0554 2.00000
68 -7.0008 2.00000
69 -6.9549 2.00000
70 -6.9363 2.00000
71 -6.8978 2.00000
72 -6.8408 2.00000
73 -6.8288 2.00000
74 -6.7210 2.00000
75 -6.6577 2.00000
76 -6.5943 2.00000
77 -6.4598 2.00000
78 -6.3586 2.00000
79 -6.3117 2.00000
80 -6.1381 2.00000
81 -5.9895 2.00000
82 -5.9044 2.00000
83 -5.8189 2.00000
84 -5.7869 2.00000
85 -5.7587 2.00000
86 -5.7468 2.00000
87 -5.6652 2.00000
88 -5.6314 2.00000
89 -5.6008 2.00000
90 -5.5062 2.00000
91 -5.3961 2.00000
92 -5.3414 2.00000
93 -5.2087 2.00000
94 -5.1564 2.00000
95 -5.1052 2.00000
96 -5.0687 2.00000
97 -5.0670 2.00000
98 -5.0003 2.00000
99 -4.9262 2.00000
100 -4.8751 2.00000
101 -4.8248 2.00000
102 -4.7940 2.00000
103 -4.7669 2.00000
104 -4.7422 2.00000
105 -4.7059 2.00000
106 -4.6955 2.00000
107 -4.6698 2.00000
108 -4.5992 2.00000
109 -4.5786 2.00000
110 -4.5363 2.00000
111 -4.5147 2.00000
112 -4.4800 2.00000
113 -4.4446 2.00000
114 -4.4399 2.00000
115 -4.4062 2.00000
116 -4.2773 2.00000
117 -4.2515 2.00000
118 -4.1893 2.00000
119 -4.1846 2.00000
120 -4.1258 2.00000
121 -4.1178 2.00000
122 -4.0525 2.00000
123 -3.8212 2.00000
124 -3.8095 2.00000
125 -3.7833 2.00000
126 -3.7708 2.00000
127 -3.6569 2.00000
128 -3.6047 2.00000
129 -3.5685 2.00000
130 -3.5543 2.00000
131 -3.5156 2.00000
132 -3.5110 2.00000
133 -3.2752 2.00000
134 -3.2313 2.00000
135 -2.9886 2.00000
136 -2.7199 2.00000
137 -2.6977 2.00000
138 -2.6248 2.00000
139 -2.5323 2.00000
140 -2.4148 2.00000
141 -2.4026 2.00000
142 -2.3919 2.00000
143 -2.3685 2.00000
144 -2.3222 2.00000
145 -2.3148 2.00000
146 -2.3132 2.00000
147 -2.3014 2.00000
148 -2.2507 2.00000
149 -2.2090 2.00000
150 -2.1727 2.00000
151 -2.0393 2.00000
152 -2.0240 2.00000
153 -1.9849 2.00000
154 -1.9567 2.00000
155 -1.8754 2.00000
156 -1.8188 2.00000
157 -1.7135 2.00000
158 -1.5226 2.00092
159 -1.4330 2.00661
160 -1.2700 2.06097
161 -1.0971 1.81113
162 -1.0489 1.52308
163 -0.9699 0.88662
164 -0.7253 -0.06970
165 0.2291 -0.00000
166 0.5477 -0.00000
167 0.5551 -0.00000
168 0.6235 -0.00000
169 0.6265 -0.00000
170 0.6328 -0.00000
171 0.8102 -0.00000
172 0.8345 -0.00000
173 0.8773 -0.00000
174 0.9148 -0.00000
175 0.9783 -0.00000
176 1.1181 -0.00000
177 1.1369 -0.00000
178 1.2894 -0.00000
179 1.4821 -0.00000
180 1.5078 -0.00000
181 1.6180 -0.00000
182 1.6263 -0.00000
183 1.9868 -0.00000
184 1.9939 -0.00000
185 2.0578 -0.00000
186 2.1374 -0.00000
187 2.1727 -0.00000
188 2.1977 -0.00000
189 2.3207 -0.00000
190 2.3642 -0.00000
191 2.3828 -0.00000
192 2.4049 -0.00000
193 2.4413 -0.00000
194 2.4741 -0.00000
195 2.4996 -0.00000
196 2.7234 -0.00000
197 2.7274 -0.00000
198 2.7857 -0.00000
199 2.9052 -0.00000
200 3.0641 -0.00000
201 3.0907 -0.00000
202 3.0987 -0.00000
203 3.1058 -0.00000
204 3.1226 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1858 2.00000
2 -25.0139 2.00000
3 -24.4495 2.00000
4 -24.4193 2.00000
5 -21.9921 2.00000
6 -21.6283 2.00000
7 -21.6256 2.00000
8 -21.5947 2.00000
9 -21.5923 2.00000
10 -21.4772 2.00000
11 -21.4562 2.00000
12 -20.9346 2.00000
13 -20.9317 2.00000
14 -20.8952 2.00000
15 -20.8918 2.00000
16 -20.8388 2.00000
17 -20.7761 2.00000
18 -20.7176 2.00000
19 -20.6662 2.00000
20 -20.6514 2.00000
21 -20.6118 2.00000
22 -20.3954 2.00000
23 -15.3720 2.00000
24 -11.9096 2.00000
25 -11.9046 2.00000
26 -11.2740 2.00000
27 -11.2627 2.00000
28 -11.0506 2.00000
29 -11.0175 2.00000
30 -10.9000 2.00000
31 -10.8930 2.00000
32 -10.7985 2.00000
33 -10.6903 2.00000
34 -10.6058 2.00000
35 -10.5820 2.00000
36 -10.4181 2.00000
37 -10.3690 2.00000
38 -10.3609 2.00000
39 -10.3114 2.00000
40 -9.7809 2.00000
41 -9.7723 2.00000
42 -9.7430 2.00000
43 -9.6455 2.00000
44 -9.6255 2.00000
45 -9.4817 2.00000
46 -9.4680 2.00000
47 -9.4656 2.00000
48 -9.3991 2.00000
49 -9.3277 2.00000
50 -8.7451 2.00000
51 -8.7370 2.00000
52 -8.6836 2.00000
53 -8.5334 2.00000
54 -8.5231 2.00000
55 -8.4361 2.00000
56 -8.3294 2.00000
57 -8.1051 2.00000
58 -7.9029 2.00000
59 -7.8109 2.00000
60 -7.6179 2.00000
61 -7.6105 2.00000
62 -7.5339 2.00000
63 -7.5117 2.00000
64 -7.4005 2.00000
65 -7.2853 2.00000
66 -7.0284 2.00000
67 -6.9490 2.00000
68 -6.8880 2.00000
69 -6.8134 2.00000
70 -6.7523 2.00000
71 -6.7331 2.00000
72 -6.6638 2.00000
73 -6.5689 2.00000
74 -6.4345 2.00000
75 -6.2011 2.00000
76 -6.0933 2.00000
77 -6.0740 2.00000
78 -6.0372 2.00000
79 -5.9897 2.00000
80 -5.9363 2.00000
81 -5.8787 2.00000
82 -5.8589 2.00000
83 -5.7309 2.00000
84 -5.6877 2.00000
85 -5.6506 2.00000
86 -5.5915 2.00000
87 -5.5435 2.00000
88 -5.5207 2.00000
89 -5.4749 2.00000
90 -5.4453 2.00000
91 -5.4356 2.00000
92 -5.3955 2.00000
93 -5.3237 2.00000
94 -5.2672 2.00000
95 -5.2414 2.00000
96 -5.1684 2.00000
97 -5.0755 2.00000
98 -5.0596 2.00000
99 -5.0109 2.00000
100 -4.9969 2.00000
101 -4.9620 2.00000
102 -4.9456 2.00000
103 -4.9224 2.00000
104 -4.7867 2.00000
105 -4.7502 2.00000
106 -4.7178 2.00000
107 -4.7119 2.00000
108 -4.6984 2.00000
109 -4.6026 2.00000
110 -4.5834 2.00000
111 -4.5704 2.00000
112 -4.5013 2.00000
113 -4.4892 2.00000
114 -4.4001 2.00000
115 -4.3712 2.00000
116 -4.3121 2.00000
117 -4.2810 2.00000
118 -4.2628 2.00000
119 -4.2374 2.00000
120 -4.1284 2.00000
121 -4.1191 2.00000
122 -4.0458 2.00000
123 -4.0026 2.00000
124 -3.9683 2.00000
125 -3.9026 2.00000
126 -3.8986 2.00000
127 -3.8720 2.00000
128 -3.7541 2.00000
129 -3.7090 2.00000
130 -3.5262 2.00000
131 -3.5030 2.00000
132 -3.4302 2.00000
133 -3.4057 2.00000
134 -3.3359 2.00000
135 -3.3292 2.00000
136 -3.1697 2.00000
137 -3.1635 2.00000
138 -3.1513 2.00000
139 -3.0957 2.00000
140 -3.0063 2.00000
141 -2.9603 2.00000
142 -2.9225 2.00000
143 -2.7621 2.00000
144 -2.6859 2.00000
145 -2.4116 2.00000
146 -2.4085 2.00000
147 -2.3235 2.00000
148 -2.2985 2.00000
149 -2.2879 2.00000
150 -2.2403 2.00000
151 -2.2269 2.00000
152 -2.1304 2.00000
153 -2.1182 2.00000
154 -2.0393 2.00000
155 -1.9916 2.00000
156 -1.9792 2.00000
157 -1.9570 2.00000
158 -1.9245 2.00000
159 -1.9009 2.00000
160 -1.7744 2.00000
161 -1.7454 2.00000
162 -1.4308 2.00691
163 -1.0931 1.79133
164 -0.9789 0.96228
165 0.2980 -0.00000
166 0.3077 -0.00000
167 0.7663 -0.00000
168 0.7696 -0.00000
169 1.4513 -0.00000
170 1.4823 -0.00000
171 1.5440 -0.00000
172 1.5486 -0.00000
173 1.5622 -0.00000
174 1.5765 -0.00000
175 1.7116 -0.00000
176 1.7176 -0.00000
177 1.9019 -0.00000
178 1.9142 -0.00000
179 2.1187 -0.00000
180 2.1341 -0.00000
181 2.1734 -0.00000
182 2.1880 -0.00000
183 2.2844 -0.00000
184 2.2871 -0.00000
185 2.3028 -0.00000
186 2.3147 -0.00000
187 2.3314 -0.00000
188 2.3371 -0.00000
189 2.5228 -0.00000
190 2.5271 -0.00000
191 2.5526 -0.00000
192 2.5619 -0.00000
193 2.7323 -0.00000
194 2.7550 -0.00000
195 3.2460 -0.00000
196 3.2553 -0.00000
197 3.3410 -0.00000
198 3.3529 -0.00000
199 3.4089 -0.00000
200 3.4222 -0.00000
201 3.4435 -0.00000
202 3.4532 -0.00000
203 3.5507 -0.00000
204 3.5789 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1866 2.00000
2 -25.0133 2.00000
3 -24.4497 2.00000
4 -24.4195 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 33140.86645-27919.57963 32161.48993 68.82323 -44.64389 -52.48364
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Total -4.4572624 -18.1702396 -18.4126325 -1.1113389 1.3093722 -0.8855587
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.616E+01 -.130E-04 -.889E-03 0.550E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.210E+02 -.644E+01 -.165E-04 -.152E-02 -.473E-03
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0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.134E-04 -.173E-02 0.698E-04
0.261E+02 0.620E+03 -.505E+02 -.498E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 0.133E-05 -.113E-02 0.342E-03
0.401E+02 -.858E+02 0.314E+02 -.452E+02 0.868E+02 -.359E+02 0.510E+01 -.941E+00 0.450E+01 -.115E-03 0.490E-03 -.759E-04
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0.421E+02 -.858E+02 -.288E+02 -.473E+02 0.869E+02 0.333E+02 0.515E+01 -.113E+01 -.446E+01 -.587E-04 0.498E-03 0.460E-04
0.498E+02 -.114E+03 -.508E+01 -.558E+02 0.119E+03 0.319E+01 0.599E+01 -.519E+01 0.196E+01 0.125E-03 0.687E-03 -.265E-03
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0.375E+02 -.824E+02 0.299E+02 -.426E+02 0.834E+02 -.343E+02 0.514E+01 -.960E+00 0.440E+01 -.105E-03 0.541E-03 -.641E-04
-.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.846E+00 -.467E+01 0.429E-05 -.154E-03 0.335E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 0.261E-05 -.261E-03 -.605E-04
0.346E+02 -.856E+02 -.330E+02 -.397E+02 0.866E+02 0.375E+02 0.505E+01 -.104E+01 -.444E+01 -.152E-03 0.502E-03 0.744E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.874E+00 -.470E+01 0.400E-05 -.275E-03 -.223E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.851E+00 0.465E+01 0.925E-05 -.163E-03 0.376E-04
0.507E+01 -.558E+02 -.129E+01 -.407E+01 0.501E+02 -.351E+00 -.106E+01 0.623E+01 0.170E+01 0.106E-02 -.277E-02 -.140E-02
0.174E+02 -.488E+03 -.283E+02 -.195E+02 0.499E+03 0.305E+02 0.241E+01 -.110E+02 -.231E+01 0.296E-02 0.208E-02 -.347E-02
-.214E+03 -.755E+03 -.723E+02 0.257E+03 0.769E+03 0.655E+02 -.427E+02 -.141E+02 0.677E+01 -.393E-02 0.356E-02 -.385E-02
-.256E+01 -.756E+03 0.348E+03 0.103E+02 0.774E+03 -.394E+03 -.778E+01 -.178E+02 0.451E+02 0.303E-02 0.430E-02 0.640E-02
0.480E+02 -.782E+03 -.335E+03 -.588E+02 0.799E+03 0.379E+03 0.109E+02 -.168E+02 -.437E+02 -.109E-02 0.164E-02 -.611E-02
0.194E+03 -.744E+03 0.391E+02 -.233E+03 0.756E+03 -.302E+02 0.397E+02 -.119E+02 -.903E+01 0.392E-02 0.352E-02 0.196E-02
0.876E+02 -.858E+03 -.124E+03 -.936E+02 0.902E+03 0.134E+03 0.570E+01 -.438E+02 -.919E+01 0.312E-02 -.700E-02 -.454E-02
-.158E+03 -.812E+03 0.214E+03 0.160E+03 0.816E+03 -.217E+03 -.231E+01 -.516E+01 0.270E+01 -.167E-02 -.643E-02 0.351E-02
-----------------------------------------------------------------------------------------------
-.719E+02 0.521E+02 0.224E+02 0.568E-13 0.227E-12 0.000E+00 0.719E+02 -.521E+02 -.224E+02 0.703E-02 0.405E-01 -.911E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50070 7.77808 0.68235 0.002936 -0.009380 0.001187
6.50394 9.75357 4.81799 0.007747 0.002219 0.016509
0.75308 7.77519 2.09144 0.002020 0.000638 0.004713
0.75464 9.70334 3.44523 0.005912 0.004420 -0.005739
6.55570 13.70822 4.73397 0.032630 0.008278 -0.010557
0.79725 13.61259 3.33251 -0.031973 -0.009748 -0.023293
6.50672 11.60947 0.70608 0.010334 0.048861 -0.033201
6.47493 5.80724 4.79227 0.002146 0.001343 -0.004204
0.76240 11.60828 2.09105 0.001348 0.018697 0.009144
0.72667 5.78827 3.40187 0.001808 0.002901 0.003045
2.56393 16.67996 5.69202 0.253396 0.096493 -0.220422
6.50381 7.79204 6.11782 0.000604 -0.000021 -0.004370
6.50640 9.71435 10.17580 0.002515 0.009785 0.008075
0.75612 7.80277 7.51898 0.004164 0.017310 0.006102
0.76189 9.78213 8.80620 0.004795 0.032989 -0.030007
6.50774 13.61021 10.28316 -0.017404 0.026746 0.010363
0.76567 13.71480 8.92072 0.066960 0.326590 -0.107849
6.51382 11.75181 6.09056 0.003628 -0.001298 0.046594
6.47513 5.78702 10.21674 -0.000696 -0.001090 -0.003802
0.75920 11.78507 7.51481 0.008041 -0.076370 -0.052107
0.72823 5.80865 8.83068 0.001685 0.004825 0.004667
2.66935 7.77731 0.68280 -0.001954 -0.003235 -0.000556
2.67381 9.75241 4.81399 -0.012076 0.033989 0.033384
4.58527 7.77748 2.09070 -0.002594 -0.010159 0.002826
4.59132 9.70297 3.44578 -0.010184 0.019134 -0.009259
2.71752 13.69204 4.71464 -0.039101 -0.138362 -0.089363
4.63999 13.63607 3.34454 0.030673 -0.005886 -0.037982
2.68499 11.60661 0.71932 0.003007 -0.009842 0.001928
2.64332 5.80138 4.79055 0.002321 0.009656 -0.003265
4.60169 11.61986 2.10797 0.009153 0.016661 -0.016726
4.55933 5.79132 3.40149 0.004118 -0.004280 0.007667
2.67003 7.78791 6.11588 0.002249 0.020996 -0.012193
2.67823 9.71727 10.18145 -0.005401 -0.007730 -0.001396
4.58646 7.79731 7.51576 -0.001236 0.006752 0.004064
4.59171 9.77214 8.80327 -0.009965 0.005457 -0.007819
2.66770 13.59424 10.30609 0.087525 -0.015334 0.031737
4.56967 13.68928 8.91122 0.031609 -0.150261 0.132642
2.67770 11.75268 6.09627 -0.006832 -0.027302 0.033072
2.64355 5.78619 10.21762 0.001781 0.000834 -0.004809
4.59755 11.76160 7.50635 -0.021609 0.005455 -0.025300
4.55911 5.80561 8.83015 0.002546 0.002671 0.003332
4.61118 16.72117 8.02101 -0.021857 0.188592 -0.173662
2.73716 15.04629 5.62363 -0.154899 -0.208339 0.088936
0.85532 14.93045 2.29237 0.006010 -0.000842 0.019897
2.55880 4.50444 5.86518 0.000606 0.004983 -0.000666
0.64082 4.48077 2.33999 -0.000526 -0.003205 0.001407
2.77728 14.90783 0.50566 0.005198 -0.000378 -0.007946
0.99309 15.17799 8.16305 -0.181870 -0.312966 0.130157
2.55740 4.48183 0.44567 0.000290 -0.003726 -0.000170
0.64314 4.52308 7.74287 0.000377 -0.004457 0.001816
6.53670 15.04539 5.69965 0.054414 -0.014459 0.027094
4.70662 14.93652 2.28760 0.011420 -0.012379 0.016494
6.38924 4.51163 5.86827 -0.000491 -0.002852 -0.000461
4.47472 4.48422 2.33922 -0.000683 -0.005027 0.001024
6.60379 14.92678 0.48451 0.008392 0.015914 -0.010610
4.55612 15.08063 8.05958 0.007069 -0.151227 -0.034540
6.39012 4.48295 0.44500 -0.001700 -0.005531 0.000027
4.47374 4.51760 7.74515 0.001459 -0.002289 0.001237
0.09182 15.03235 1.63899 -0.017362 -0.006287 0.000741
7.15012 4.42521 6.51946 0.002990 -0.004237 0.000738
1.39988 4.38927 1.68919 0.002479 -0.004462 -0.001424
2.01119 15.03554 1.14904 -0.022099 0.025527 0.028645
0.25116 15.77555 7.93691 -0.006315 -0.020288 0.071224
7.14860 4.39183 1.09679 0.003041 -0.004358 0.001068
1.40533 4.43149 7.09395 0.003256 -0.005991 -0.002028
7.22328 15.74672 5.64675 -0.089276 0.028959 -0.048762
3.93360 15.04086 1.64450 -0.011354 0.013190 0.008470
3.31890 4.41711 6.51689 0.003805 -0.001943 0.000849
5.23312 4.39269 1.68756 0.003094 -0.003732 -0.000657
5.84054 15.04475 1.13783 -0.010746 0.002876 -0.000676
3.31641 4.39121 1.09668 0.003637 -0.004502 0.002686
5.23538 4.42918 7.09501 0.003584 -0.005638 -0.001614
3.35281 18.86754 7.08262 -0.057983 0.558895 0.052664
3.56013 17.32450 6.86211 0.241704 0.247088 -0.141950
6.15485 17.08828 7.81319 0.176371 0.019236 -0.035600
2.77250 17.18210 4.20137 -0.082327 0.070933 -0.146498
4.26346 17.22741 9.49300 -0.035652 0.014992 0.040619
0.99062 16.93202 5.99133 0.012628 -0.002084 -0.085967
3.20087 19.81217 7.32238 -0.314680 0.175110 0.401348
4.55401 18.91445 5.50268 0.031367 -0.828498 0.139261
-----------------------------------------------------------------------------------
total drift: 0.010752 -0.001149 -0.009942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1590931143 eV
energy without entropy= -444.0944674846 energy(sigma->0) = -444.13755124
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.921 0.166 1.793
6 0.711 0.922 0.152 1.785
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.772
11 0.627 0.956 0.487 2.071
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.920 0.152 1.783
17 0.706 0.917 0.161 1.784
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.912 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.725 0.925 0.057 1.707
25 0.723 0.933 0.062 1.718
26 0.704 0.922 0.176 1.802
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.914 0.149 1.769
30 0.726 0.936 0.058 1.721
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.927 0.154 1.792
37 0.704 0.920 0.175 1.798
38 0.726 0.916 0.055 1.696
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.626 0.959 0.492 2.077
43 1.238 2.975 0.005 4.218
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.246 2.935 0.010 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.975 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 0.994 2.120 0.006 3.120
75 1.472 3.755 0.005 5.233
76 1.475 3.751 0.006 5.232
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.231
79 1.474 3.733 0.006 5.213
80 1.495 3.570 0.000 5.065
--------------------------------------------------
tot 61.83 110.39 5.04 177.26
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 813.094
User time (sec): 811.058
System time (sec): 2.036
Elapsed time (sec): 813.160
Maximum memory used (kb): 1594612.
Average memory used (kb): N/A
Minor page faults: 182907
Major page faults: 0
Voluntary context switches: 8801