iterations/neb0_image04_iter71_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 2024.09.20 00:04:36
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 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.36
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 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.336 0.658 0.521- 76 1.58 78 1.61 43 1.64 74 1.70
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 15 2.36 1 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 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.694- 15 2.37 18 2.38 38 2.38 17 2.40
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 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.194- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 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 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 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 39 2.36 19 2.36 34 2.39
42 0.605 0.660 0.739- 77 1.59 75 1.59 56 1.64 74 1.71
43 0.354 0.594 0.520- 11 1.64 26 1.65
44 0.111 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 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.753- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 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 0.590 0.045- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
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 0.011 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 0.026 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.517- 51 0.98
67 0.513 0.594 0.153- 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 0.433 0.746 0.656- 79 1.00
74 0.472 0.686 0.627- 11 1.70 42 1.71
75 0.805 0.675 0.719- 42 1.59
76 0.365 0.679 0.385- 11 1.58
77 0.557 0.680 0.873- 42 1.59
78 0.132 0.669 0.548- 11 1.61
79 0.418 0.785 0.674- 73 1.00
80 0.585 0.740 0.523-
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)
0.848390890 0.307260240 0.063042710
0.848566900 0.385291560 0.444880190
0.098397200 0.307093510 0.193204830
0.098283970 0.383351100 0.318088330
0.856109370 0.541001810 0.436801900
0.103300430 0.537352300 0.307258760
0.850002600 0.458806390 0.064526040
0.845253380 0.229289090 0.442164830
0.099314910 0.458351500 0.192543220
0.095155560 0.228554440 0.314030670
0.336059050 0.658201340 0.521135460
0.848931370 0.307724980 0.564579630
0.849343780 0.383864190 0.938948530
0.099010110 0.308252330 0.693721390
0.099282570 0.386381010 0.812272090
0.851001440 0.537875470 0.949200880
0.101795610 0.541625710 0.824522770
0.849930170 0.464031000 0.562741220
0.845177260 0.228500120 0.942579640
0.098902400 0.465194240 0.693528560
0.095296590 0.229427880 0.814736390
0.348327710 0.307018450 0.063062930
0.348851820 0.385273210 0.444220310
0.598300980 0.307225490 0.193245200
0.599149990 0.383570930 0.317874910
0.353835380 0.539834550 0.434046360
0.606319470 0.538266260 0.308815360
0.350835020 0.458031600 0.066976420
0.345206680 0.229261840 0.441992690
0.601862520 0.458922560 0.193538760
0.595225990 0.228621900 0.314026880
0.348629000 0.307741840 0.564188140
0.349117250 0.383618450 0.939318130
0.598611870 0.307913710 0.693375190
0.599226200 0.385800630 0.812444430
0.350734770 0.536771210 0.952022150
0.598390690 0.540162740 0.823734300
0.348991000 0.463772340 0.563392620
0.345113460 0.228391780 0.942694160
0.599683660 0.464265440 0.692706930
0.595063160 0.229241450 0.814755490
0.604911390 0.659977800 0.738625140
0.353838090 0.593724310 0.519856640
0.110746870 0.589733090 0.211861230
0.334129640 0.178043850 0.541193050
0.083875220 0.176901650 0.216018240
0.362943960 0.588886380 0.047731230
0.123650640 0.598742660 0.752576890
0.333993610 0.176872640 0.041056580
0.084184080 0.178561190 0.714562300
0.854194710 0.593554460 0.527439130
0.614430590 0.590016480 0.211933630
0.834038500 0.178077880 0.541389530
0.584163880 0.176965800 0.215996180
0.861772540 0.590121230 0.044780130
0.592894830 0.595406120 0.742576310
0.834057740 0.176957610 0.040929320
0.584127570 0.178316170 0.714745420
0.011125980 0.593527290 0.151407460
0.933281830 0.174675760 0.601527000
0.182843260 0.173261650 0.155889590
0.262176090 0.593902530 0.106497990
0.026152210 0.622431110 0.737030780
0.932986490 0.173349970 0.101124480
0.183576220 0.174935080 0.654618910
0.937620440 0.622615310 0.517413480
0.513168270 0.594067420 0.152853140
0.433386860 0.174479070 0.601230740
0.683072330 0.173396600 0.155779130
0.761657770 0.594246200 0.104790790
0.432979700 0.173339100 0.101218970
0.683467270 0.174818430 0.654703680
0.432949070 0.746258410 0.655629540
0.471949070 0.685695880 0.626943440
0.805404320 0.674655370 0.719117890
0.365494860 0.678705950 0.384825710
0.556921990 0.679874150 0.873474290
0.131671830 0.668823820 0.547656860
0.417798140 0.784893810 0.673660830
0.585422550 0.740485530 0.522646350
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)
0.84839089 0.30726024 0.06304271
0.84856690 0.38529156 0.44488019
0.09839720 0.30709351 0.19320483
0.09828397 0.38335110 0.31808833
0.85610937 0.54100181 0.43680190
0.10330043 0.53735230 0.30725876
0.85000260 0.45880639 0.06452604
0.84525338 0.22928909 0.44216483
0.09931491 0.45835150 0.19254322
0.09515556 0.22855444 0.31403067
0.33605905 0.65820134 0.52113546
0.84893137 0.30772498 0.56457963
0.84934378 0.38386419 0.93894853
0.09901011 0.30825233 0.69372139
0.09928257 0.38638101 0.81227209
0.85100144 0.53787547 0.94920088
0.10179561 0.54162571 0.82452277
0.84993017 0.46403100 0.56274122
0.84517726 0.22850012 0.94257964
0.09890240 0.46519424 0.69352856
0.09529659 0.22942788 0.81473639
0.34832771 0.30701845 0.06306293
0.34885182 0.38527321 0.44422031
0.59830098 0.30722549 0.19324520
0.59914999 0.38357093 0.31787491
0.35383538 0.53983455 0.43404636
0.60631947 0.53826626 0.30881536
0.35083502 0.45803160 0.06697642
0.34520668 0.22926184 0.44199269
0.60186252 0.45892256 0.19353876
0.59522599 0.22862190 0.31402688
0.34862900 0.30774184 0.56418814
0.34911725 0.38361845 0.93931813
0.59861187 0.30791371 0.69337519
0.59922620 0.38580063 0.81244443
0.35073477 0.53677121 0.95202215
0.59839069 0.54016274 0.82373430
0.34899100 0.46377234 0.56339262
0.34511346 0.22839178 0.94269416
0.59968366 0.46426544 0.69270693
0.59506316 0.22924145 0.81475549
0.60491139 0.65997780 0.73862514
0.35383809 0.59372431 0.51985664
0.11074687 0.58973309 0.21186123
0.33412964 0.17804385 0.54119305
0.08387522 0.17690165 0.21601824
0.36294396 0.58888638 0.04773123
0.12365064 0.59874266 0.75257689
0.33399361 0.17687264 0.04105658
0.08418408 0.17856119 0.71456230
0.85419471 0.59355446 0.52743913
0.61443059 0.59001648 0.21193363
0.83403850 0.17807788 0.54138953
0.58416388 0.17696580 0.21599618
0.86177254 0.59012123 0.04478013
0.59289483 0.59540612 0.74257631
0.83405774 0.17695761 0.04092932
0.58412757 0.17831617 0.71474542
0.01112598 0.59352729 0.15140746
0.93328183 0.17467576 0.60152700
0.18284326 0.17326165 0.15588959
0.26217609 0.59390253 0.10649799
0.02615221 0.62243111 0.73703078
0.93298649 0.17334997 0.10112448
0.18357622 0.17493508 0.65461891
0.93762044 0.62261531 0.51741348
0.51316827 0.59406742 0.15285314
0.43338686 0.17447907 0.60123074
0.68307233 0.17339660 0.15577913
0.76165777 0.59424620 0.10479079
0.43297970 0.17333910 0.10121897
0.68346727 0.17481843 0.65470368
0.43294907 0.74625841 0.65562954
0.47194907 0.68569588 0.62694344
0.80540432 0.67465537 0.71911789
0.36549486 0.67870595 0.38482571
0.55692199 0.67987415 0.87347429
0.13167183 0.66882382 0.54765686
0.41779814 0.78489381 0.67366083
0.58542255 0.74048553 0.52264635
position of ions in cartesian coordinates (Angst):
6.50130423 7.78173429 0.68321024
6.50265301 9.75797111 4.82128229
0.75402758 7.77751165 2.09381098
0.75315989 9.70882663 3.44720594
6.56045171 13.70152004 4.73373576
0.79160153 13.60909182 3.32984307
6.51365492 11.61982239 0.69928547
6.47726118 5.80702135 4.79185523
0.76106009 11.60830176 2.08664094
0.72918657 5.78841546 3.40323202
2.57525411 16.66973878 5.64768048
6.50544598 7.79350439 6.11849624
6.50860632 9.72182125 10.17562935
0.75872437 7.80686016 7.51803907
0.76081226 9.78556274 8.80280383
6.52130913 13.62234173 10.28673673
0.78006994 13.71732106 8.93556763
6.51309989 11.75214191 6.09857291
6.47667786 5.78703974 10.21498063
0.75789898 11.78160236 7.51594932
0.73026730 5.81053637 8.82951009
2.66927007 7.77561067 0.68342937
2.67328638 9.75750637 4.81413100
4.58484024 7.78085420 2.09424848
4.59134629 9.71439409 3.44489305
2.71147590 13.67195778 4.70387326
4.64628673 13.63223895 3.34671235
2.68848384 11.60019991 0.72584088
2.64535331 5.80633121 4.78998970
4.61213268 11.62276454 2.09742986
4.56127628 5.79012396 3.40319095
2.67157889 7.79393139 6.11425356
2.67532040 9.71559759 10.17963480
4.58722262 7.79828420 7.51428721
4.59193029 9.77086392 8.80467152
2.68771562 13.59437502 10.31731157
4.58552770 13.68026959 8.92702278
2.67435293 11.74559104 6.10563231
2.64463896 5.78429590 10.21622171
4.59543585 11.75807939 7.50704510
4.56002850 5.80581481 8.82971708
4.63549647 16.71472976 8.00467268
2.71149667 15.03678062 5.63382157
0.84866434 14.93569818 2.29599523
2.56046884 4.50917415 5.86504979
0.64274420 4.48024657 2.34104583
2.78127586 14.91425424 0.51727575
0.94754722 15.16387636 8.15587143
2.55942643 4.47951186 0.44494083
0.64511102 4.52227641 7.74389743
6.54577948 15.03247896 5.71599499
4.70844305 14.94287538 2.29677985
6.39132043 4.51003600 5.86717910
4.47650623 4.48187124 2.34080676
6.60384915 14.94552830 0.48529391
4.54341237 15.07937448 8.04749254
6.39146787 4.48166382 0.44356168
4.47622798 4.51607098 7.74588195
0.08525950 15.03179085 1.64084201
7.15183199 4.42387323 6.51890450
1.40114619 4.38805920 1.68941602
2.00908160 15.04129426 1.15414641
0.20040700 15.76381478 7.98739419
7.14956877 4.39029601 1.09591228
1.40676293 4.43044082 7.09427533
7.18507919 15.76847986 5.60734441
3.93245977 15.04547029 1.65650922
3.32108685 4.41889182 6.51569385
5.23445157 4.39147697 1.68821893
5.83665966 15.04999811 1.13564504
3.31796674 4.39002071 1.09693629
5.23747804 4.42748652 7.09519400
3.31773202 18.89988974 7.10522779
3.61659292 17.36607100 6.79434906
6.17189384 17.08645683 7.79326754
2.80082366 17.18904263 4.17045627
4.26774890 17.21862870 9.46606798
1.00901440 16.93876583 5.93509978
3.20162893 19.87837761 7.30063757
4.48615154 18.75368463 5.66405438
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2349
Maximum index for augmentation-charges 4210 (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) : 0.2091103E+04 (-0.1160992E+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 = 22811.70831698
-Hartree energ DENC = -36991.99173081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71709322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00276950
eigenvalues EBANDS = -538.42069996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.10310181 eV
energy without entropy = 2091.10033231 energy(sigma->0) = 2091.10217865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230117E+04 (-0.2140777E+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 = 22811.70831698
-Hartree energ DENC = -36991.99173081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71709322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00325977
eigenvalues EBANDS = -2768.53859163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.01429958 eV
energy without entropy = -139.01755935 energy(sigma->0) = -139.01538617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3253635E+03 (-0.3208292E+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 = 22811.70831698
-Hartree energ DENC = -36991.99173081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71709322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03067436
eigenvalues EBANDS = -3093.86815190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.37779399 eV
energy without entropy = -464.34711962 energy(sigma->0) = -464.36756920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1305079E+02 (-0.1299987E+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 = 22811.70831698
-Hartree energ DENC = -36991.99173081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71709322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02992437
eigenvalues EBANDS = -3106.91969685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.42858894 eV
energy without entropy = -477.39866457 energy(sigma->0) = -477.41861415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4487699E+00 (-0.4485224E+00)
number of electron 325.9999793 magnetization
augmentation part 12.2523262 magnetization
Broyden mixing:
rms(total) = 0.43035E+01 rms(broyden)= 0.43003E+01
rms(prec ) = 0.45018E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -36991.99173081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71709322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02989990
eigenvalues EBANDS = -3107.36849123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.87735885 eV
energy without entropy = -477.84745895 energy(sigma->0) = -477.86739222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2885873E+02 (-0.1485806E+02)
number of electron 325.9999880 magnetization
augmentation part 8.4378811 magnetization
Broyden mixing:
rms(total) = 0.37547E+01 rms(broyden)= 0.37526E+01
rms(prec ) = 0.40507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
0.6001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37392.59675059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38473162
PAW double counting = 19933.25566327 -19264.49936122
entropy T*S EENTRO = 0.00113119
eigenvalues EBANDS = -2698.15422932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.01862386 eV
energy without entropy = -449.01975505 energy(sigma->0) = -449.01900093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4218294E+01 (-0.2333800E+02)
number of electron 325.9999802 magnetization
augmentation part 9.4375807 magnetization
Broyden mixing:
rms(total) = 0.20556E+01 rms(broyden)= 0.20530E+01
rms(prec ) = 0.21804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7872
1.1656 0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37417.73977440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28887176
PAW double counting = 24054.08830866 -23384.05014447
entropy T*S EENTRO = -0.01868966
eigenvalues EBANDS = -2678.39568139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.23691831 eV
energy without entropy = -453.21822865 energy(sigma->0) = -453.23068843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6121166E+01 (-0.9426968E+00)
number of electron 325.9999806 magnetization
augmentation part 9.4573271 magnetization
Broyden mixing:
rms(total) = 0.12527E+01 rms(broyden)= 0.12525E+01
rms(prec ) = 0.13415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
0.4583 0.9862 1.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37463.47083578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63443160
PAW double counting = 29340.69128691 -28671.21332565
entropy T*S EENTRO = -0.05013413
eigenvalues EBANDS = -2630.29736637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.11575224 eV
energy without entropy = -447.06561811 energy(sigma->0) = -447.09904086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1143961E+01 (-0.2169671E+01)
number of electron 325.9999844 magnetization
augmentation part 8.9041945 magnetization
Broyden mixing:
rms(total) = 0.10787E+01 rms(broyden)= 0.10726E+01
rms(prec ) = 0.11290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9380
1.9625 1.0134 0.3880 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.65325367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99859713
PAW double counting = 34726.61079898 -34058.19436118
entropy T*S EENTRO = 0.00556008
eigenvalues EBANDS = -2607.32932384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97179132 eV
energy without entropy = -445.97735140 energy(sigma->0) = -445.97364468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6933320E+00 (-0.3370417E+00)
number of electron 325.9999843 magnetization
augmentation part 8.9809159 magnetization
Broyden mixing:
rms(total) = 0.87920E+00 rms(broyden)= 0.87908E+00
rms(prec ) = 0.92740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
1.5005 1.1012 1.1012 0.4752 0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37493.30691209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21760520
PAW double counting = 35035.39983419 -34366.67672828
entropy T*S EENTRO = 0.00607357
eigenvalues EBANDS = -2603.50852304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27845927 eV
energy without entropy = -445.28453283 energy(sigma->0) = -445.28048379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.4628772E+00 (-0.6854290E+00)
number of electron 325.9999812 magnetization
augmentation part 9.4925191 magnetization
Broyden mixing:
rms(total) = 0.76741E+00 rms(broyden)= 0.75992E+00
rms(prec ) = 0.87690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
2.1320 0.7831 0.7831 0.4608 0.8356 0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37498.27011973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96892734
PAW double counting = 34246.12395252 -33576.88714685
entropy T*S EENTRO = -0.00269039
eigenvalues EBANDS = -2598.33869617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81558209 eV
energy without entropy = -444.81289169 energy(sigma->0) = -444.81468529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1302517E+00 (-0.6007910E+00)
number of electron 325.9999834 magnetization
augmentation part 9.0537553 magnetization
Broyden mixing:
rms(total) = 0.51409E+00 rms(broyden)= 0.50867E+00
rms(prec ) = 0.55668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9584
2.2057 1.1438 1.1438 0.6772 0.6772 0.4966 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37499.75262100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03606116
PAW double counting = 35167.10148053 -34497.98834406
entropy T*S EENTRO = 0.00632630
eigenvalues EBANDS = -2597.93892788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94583376 eV
energy without entropy = -444.95216006 energy(sigma->0) = -444.94794253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3735083E+00 (-0.3020317E-01)
number of electron 325.9999835 magnetization
augmentation part 9.0339930 magnetization
Broyden mixing:
rms(total) = 0.37899E+00 rms(broyden)= 0.37866E+00
rms(prec ) = 0.41920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
2.1746 2.1746 0.8935 0.8935 0.5499 0.5499 0.4371 0.5539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37501.23544104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38764670
PAW double counting = 35125.80877913 -34456.48211969
entropy T*S EENTRO = -0.00290533
eigenvalues EBANDS = -2596.63847643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57232547 eV
energy without entropy = -444.56942014 energy(sigma->0) = -444.57135702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9590710E-01 (-0.1684280E+00)
number of electron 325.9999824 magnetization
augmentation part 9.2547315 magnetization
Broyden mixing:
rms(total) = 0.24766E+00 rms(broyden)= 0.24456E+00
rms(prec ) = 0.27335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
2.1890 2.1890 0.8586 0.8586 0.6078 0.6078 0.5329 0.4150 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37498.11121536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22394454
PAW double counting = 34808.83275511 -34139.29469458
entropy T*S EENTRO = -0.03731355
eigenvalues EBANDS = -2599.68008570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47641837 eV
energy without entropy = -444.43910481 energy(sigma->0) = -444.46398052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3964611E-02 (-0.1040125E-01)
number of electron 325.9999827 magnetization
augmentation part 9.2279095 magnetization
Broyden mixing:
rms(total) = 0.13835E+00 rms(broyden)= 0.13829E+00
rms(prec ) = 0.15165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
2.2241 2.2241 0.9077 0.9077 0.5591 0.4391 0.5954 0.5954 0.4894 0.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37496.62061675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24132119
PAW double counting = 34801.36918877 -34131.84002447
entropy T*S EENTRO = -0.01818060
eigenvalues EBANDS = -2601.19433308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47245375 eV
energy without entropy = -444.45427315 energy(sigma->0) = -444.46639355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2213817E-01 (-0.2981872E-02)
number of electron 325.9999824 magnetization
augmentation part 9.2685568 magnetization
Broyden mixing:
rms(total) = 0.25605E+00 rms(broyden)= 0.25579E+00
rms(prec ) = 0.28435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
2.3867 2.3867 0.9394 0.9394 0.6971 0.6971 0.7075 0.7075 0.4660 0.4748
0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37496.60431052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25940536
PAW double counting = 34791.39311717 -34121.85452156
entropy T*S EENTRO = -0.03860321
eigenvalues EBANDS = -2601.23987035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49459192 eV
energy without entropy = -444.45598872 energy(sigma->0) = -444.48172419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) : 0.3575348E-01 (-0.7915478E-02)
number of electron 325.9999829 magnetization
augmentation part 9.2026538 magnetization
Broyden mixing:
rms(total) = 0.61159E-01 rms(broyden)= 0.58715E-01
rms(prec ) = 0.64798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
2.3857 2.3857 1.7269 0.6956 0.6956 0.8345 0.7453 0.7453 0.6284 0.4628
0.4713 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37494.13916921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25913406
PAW double counting = 34771.09462901 -34101.54115715
entropy T*S EENTRO = -0.00223686
eigenvalues EBANDS = -2603.72022948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45883844 eV
energy without entropy = -444.45660158 energy(sigma->0) = -444.45809282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1417585E-01 (-0.3889252E-02)
number of electron 325.9999831 magnetization
augmentation part 9.1656165 magnetization
Broyden mixing:
rms(total) = 0.83422E-01 rms(broyden)= 0.82795E-01
rms(prec ) = 0.90323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
2.5335 2.0783 2.0783 0.9942 0.9942 0.6093 0.6093 0.8301 0.7279 0.7279
0.4609 0.4659 0.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37493.24104326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38532208
PAW double counting = 34837.33703590 -34167.81282327
entropy T*S EENTRO = 0.00711022
eigenvalues EBANDS = -2604.73880715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47301430 eV
energy without entropy = -444.48012452 energy(sigma->0) = -444.47538437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.1294061E-02 (-0.1307618E-02)
number of electron 325.9999830 magnetization
augmentation part 9.1538251 magnetization
Broyden mixing:
rms(total) = 0.67253E-01 rms(broyden)= 0.66368E-01
rms(prec ) = 0.72564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
2.5281 2.1380 2.1380 0.9561 0.9561 0.6197 0.6197 0.8082 0.8082 0.6692
0.4604 0.4636 0.4636 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37492.90140618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43931307
PAW double counting = 34847.53775912 -34178.01971012
entropy T*S EENTRO = -0.02185239
eigenvalues EBANDS = -2605.09601493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47172024 eV
energy without entropy = -444.44986785 energy(sigma->0) = -444.46443611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2945358E-04 (-0.2728386E-03)
number of electron 325.9999830 magnetization
augmentation part 9.1545718 magnetization
Broyden mixing:
rms(total) = 0.47465E-01 rms(broyden)= 0.47438E-01
rms(prec ) = 0.53365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
2.5168 2.5168 2.1848 0.9637 0.8688 0.8688 0.6902 0.6902 0.6943 0.6943
0.4610 0.4658 0.4658 0.3388 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37492.80198713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43061509
PAW double counting = 34848.88833607 -34179.37095809
entropy T*S EENTRO = -0.01400437
eigenvalues EBANDS = -2605.19394246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47174969 eV
energy without entropy = -444.45774532 energy(sigma->0) = -444.46708157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2160186E-02 (-0.1130933E-03)
number of electron 325.9999830 magnetization
augmentation part 9.1564249 magnetization
Broyden mixing:
rms(total) = 0.64100E-01 rms(broyden)= 0.64003E-01
rms(prec ) = 0.69542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
2.5640 2.5640 2.2914 1.0865 1.0865 1.0615 1.0615 0.5761 0.5761 0.7346
0.6806 0.6806 0.4610 0.4674 0.4674 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37491.76755316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41028781
PAW double counting = 34819.38393290 -34149.86132638
entropy T*S EENTRO = -0.02262642
eigenvalues EBANDS = -2606.20681582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47390988 eV
energy without entropy = -444.45128345 energy(sigma->0) = -444.46636774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.8477926E-03 (-0.1202854E-02)
number of electron 325.9999829 magnetization
augmentation part 9.1840744 magnetization
Broyden mixing:
rms(total) = 0.13701E-01 rms(broyden)= 0.12657E-01
rms(prec ) = 0.14052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
2.7173 2.7173 2.6128 1.2187 1.2187 0.9877 0.9877 0.5867 0.5867 0.6929
0.6929 0.6213 0.6213 0.4608 0.4666 0.4666 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37491.09705644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35307919
PAW double counting = 34783.92758085 -34114.40133949
entropy T*S EENTRO = -0.01159193
eigenvalues EBANDS = -2606.83392546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47306208 eV
energy without entropy = -444.46147016 energy(sigma->0) = -444.46919811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4135545E-02 (-0.2426459E-03)
number of electron 325.9999830 magnetization
augmentation part 9.1918148 magnetization
Broyden mixing:
rms(total) = 0.26335E-01 rms(broyden)= 0.26058E-01
rms(prec ) = 0.28073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
2.7072 2.6904 2.6904 1.1937 1.1937 0.9126 0.9126 0.8002 0.8002 0.5974
0.5974 0.6543 0.6543 0.4666 0.4666 0.4608 0.5723 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37490.91633553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35156180
PAW double counting = 34791.78332066 -34122.25917387
entropy T*S EENTRO = -0.00473460
eigenvalues EBANDS = -2607.02202728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47719763 eV
energy without entropy = -444.47246302 energy(sigma->0) = -444.47561943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2506439E-03 (-0.6174198E-04)
number of electron 325.9999829 magnetization
augmentation part 9.1896355 magnetization
Broyden mixing:
rms(total) = 0.19533E-01 rms(broyden)= 0.19529E-01
rms(prec ) = 0.21407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
2.8510 2.4735 2.4735 1.3370 1.3370 0.9762 0.9762 0.8661 0.8661 0.5897
0.5897 0.7484 0.7484 0.6489 0.6489 0.4608 0.4667 0.4667 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37490.99361633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36971393
PAW double counting = 34805.52848949 -34136.00437085
entropy T*S EENTRO = -0.00645454
eigenvalues EBANDS = -2606.96140116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47744827 eV
energy without entropy = -444.47099373 energy(sigma->0) = -444.47529676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1506804E-03 (-0.1542161E-04)
number of electron 325.9999829 magnetization
augmentation part 9.1885645 magnetization
Broyden mixing:
rms(total) = 0.14243E-01 rms(broyden)= 0.14230E-01
rms(prec ) = 0.16055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
3.2173 2.5261 2.5261 1.4388 1.4388 1.1120 1.1120 1.0856 1.0856 0.9002
0.9002 0.5920 0.5920 0.6595 0.6239 0.6239 0.4608 0.4668 0.4668 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37490.95641054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37667347
PAW double counting = 34814.54705817 -34145.02112758
entropy T*S EENTRO = -0.00805682
eigenvalues EBANDS = -2607.00592685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47759895 eV
energy without entropy = -444.46954214 energy(sigma->0) = -444.47491335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1851766E-02 (-0.4611513E-04)
number of electron 325.9999829 magnetization
augmentation part 9.1849003 magnetization
Broyden mixing:
rms(total) = 0.12676E-01 rms(broyden)= 0.12670E-01
rms(prec ) = 0.13733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
4.1949 2.5469 2.2612 2.2612 1.3123 1.3123 1.0520 1.0520 0.9339 0.9339
0.5923 0.5923 0.7891 0.7891 0.6820 0.6342 0.6342 0.4608 0.4668 0.4668
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37490.41443241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38627444
PAW double counting = 34826.74680885 -34157.22297456
entropy T*S EENTRO = -0.00752034
eigenvalues EBANDS = -2607.55779789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47945072 eV
energy without entropy = -444.47193038 energy(sigma->0) = -444.47694394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3900662E-03 (-0.2430996E-04)
number of electron 325.9999829 magnetization
augmentation part 9.1819637 magnetization
Broyden mixing:
rms(total) = 0.51932E-02 rms(broyden)= 0.51280E-02
rms(prec ) = 0.55349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
4.2336 2.7086 2.2085 2.2085 1.3892 1.3892 1.0247 1.0247 0.9448 0.9448
0.5927 0.5927 0.8431 0.7754 0.7754 0.4668 0.4668 0.6432 0.6432 0.6456
0.4608 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37490.06152439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38825305
PAW double counting = 34825.29320732 -34155.76771248
entropy T*S EENTRO = -0.00918475
eigenvalues EBANDS = -2607.91307073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47984079 eV
energy without entropy = -444.47065604 energy(sigma->0) = -444.47677920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3070231E-03 (-0.4490776E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1833494 magnetization
Broyden mixing:
rms(total) = 0.64558E-02 rms(broyden)= 0.64546E-02
rms(prec ) = 0.70260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
4.8359 2.8163 2.1366 2.1366 1.6127 1.6127 1.0625 1.0625 0.9359 0.9359
0.9712 0.9712 0.8606 0.8606 0.5924 0.5924 0.6837 0.6341 0.6341 0.4608
0.4668 0.4668 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.92115188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38289523
PAW double counting = 34821.12516777 -34151.59956567
entropy T*S EENTRO = -0.00896880
eigenvalues EBANDS = -2608.04871565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48014781 eV
energy without entropy = -444.47117901 energy(sigma->0) = -444.47715821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.2309674E-03 (-0.4128454E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1820516 magnetization
Broyden mixing:
rms(total) = 0.43093E-02 rms(broyden)= 0.43011E-02
rms(prec ) = 0.46090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
6.7007 2.8253 2.4045 2.1819 2.1819 1.3122 1.3122 1.0274 1.0274 0.9774
0.9774 0.9038 0.9038 0.8369 0.8369 0.5924 0.5924 0.6785 0.6351 0.6351
0.4608 0.4668 0.4668 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.71990674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38464809
PAW double counting = 34821.09741437 -34151.57339484
entropy T*S EENTRO = -0.00937390
eigenvalues EBANDS = -2608.24995695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48037878 eV
energy without entropy = -444.47100488 energy(sigma->0) = -444.47725414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1484634E-03 (-0.5038652E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1804915 magnetization
Broyden mixing:
rms(total) = 0.25711E-02 rms(broyden)= 0.25410E-02
rms(prec ) = 0.28241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
6.7709 2.8789 2.4337 2.1395 2.1395 1.2621 1.2621 1.0383 1.0383 1.1242
1.1242 0.5925 0.5925 0.8835 0.8835 0.4668 0.4668 0.4608 0.6365 0.6365
0.8189 0.8189 0.8099 0.6660 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.58126599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38711438
PAW double counting = 34822.95806385 -34153.43578261
entropy T*S EENTRO = -0.01007489
eigenvalues EBANDS = -2608.38877317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48052724 eV
energy without entropy = -444.47045235 energy(sigma->0) = -444.47716894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2953468E-04 (-0.2154713E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1814555 magnetization
Broyden mixing:
rms(total) = 0.10113E-02 rms(broyden)= 0.95945E-03
rms(prec ) = 0.10323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
6.9548 2.9378 2.4552 2.1907 2.1907 1.4367 1.4367 1.0625 1.0625 1.0473
1.0473 0.8990 0.8990 0.8620 0.8620 0.8824 0.8824 0.5925 0.5925 0.6801
0.6350 0.6350 0.4608 0.4668 0.4668 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.55146923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38454349
PAW double counting = 34821.50737344 -34151.98445736
entropy T*S EENTRO = -0.01071597
eigenvalues EBANDS = -2608.41602233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48055677 eV
energy without entropy = -444.46984081 energy(sigma->0) = -444.47698479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2891371E-04 (-0.4333480E-06)
number of electron 325.9999829 magnetization
augmentation part 9.1816362 magnetization
Broyden mixing:
rms(total) = 0.10615E-02 rms(broyden)= 0.10584E-02
rms(prec ) = 0.11421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
7.2634 3.0216 2.5340 2.0658 2.0658 1.4747 1.4747 1.3317 1.3317 1.0670
1.0670 1.0556 1.0556 0.8816 0.8816 0.5925 0.5925 0.8183 0.8183 0.4668
0.4668 0.4608 0.6351 0.6351 0.7553 0.6803 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.50210113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38333548
PAW double counting = 34820.85803112 -34151.33470927
entropy T*S EENTRO = -0.01078257
eigenvalues EBANDS = -2608.46455051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48058569 eV
energy without entropy = -444.46980312 energy(sigma->0) = -444.47699150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1774132E-04 (-0.1508910E-06)
number of electron 325.9999829 magnetization
augmentation part 9.1816796 magnetization
Broyden mixing:
rms(total) = 0.29396E-03 rms(broyden)= 0.28453E-03
rms(prec ) = 0.32457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
7.3991 3.4244 2.6379 2.2467 2.2467 2.2638 1.3532 1.3532 1.0611 1.0611
0.9992 0.9992 1.0800 0.9146 0.9146 0.5925 0.5925 0.8431 0.8431 0.8325
0.8325 0.4668 0.4668 0.4608 0.6792 0.6353 0.6353 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.47533828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38301840
PAW double counting = 34821.02361158 -34151.50009559
entropy T*S EENTRO = -0.01054911
eigenvalues EBANDS = -2608.49144162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48060343 eV
energy without entropy = -444.47005432 energy(sigma->0) = -444.47708706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1212210E-04 (-0.7403414E-07)
number of electron 325.9999829 magnetization
augmentation part 9.1817386 magnetization
Broyden mixing:
rms(total) = 0.30430E-03 rms(broyden)= 0.30371E-03
rms(prec ) = 0.34734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
7.4425 3.5665 2.7976 2.1405 2.1405 2.1210 1.4170 1.4170 1.0699 1.0699
1.0351 1.0351 1.1302 1.1302 0.9091 0.9091 0.5925 0.5925 0.9172 0.9172
0.8282 0.8282 0.4668 0.4668 0.4608 0.6794 0.6353 0.6353 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.45160881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38294521
PAW double counting = 34821.00314300 -34151.47955806
entropy T*S EENTRO = -0.01054207
eigenvalues EBANDS = -2608.51518601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48061555 eV
energy without entropy = -444.47007349 energy(sigma->0) = -444.47710153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4025966E-05 (-0.3595759E-07)
number of electron 325.9999829 magnetization
augmentation part 9.1817386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.70831698
-Hartree energ DENC = -37489.43797965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38328937
PAW double counting = 34820.97621676 -34151.45284130
entropy T*S EENTRO = -0.01062112
eigenvalues EBANDS = -2608.52887482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48061958 eV
energy without entropy = -444.46999846 energy(sigma->0) = -444.47707920
--------------------------------------------------------------------------------------------------------
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 -89.8253 2 -89.8636 3 -89.8214 4 -89.8374 5 -89.9658
6 -89.9773 7 -89.7130 8 -90.1609 9 -89.7046 10 -90.1525
11 -90.7048 12 -89.7974 13 -89.8403 14 -89.8078 15 -89.8831
16 -89.9784 17 -89.9512 18 -89.8100 19 -90.1546 20 -89.8209
21 -90.1627 22 -89.8191 23 -89.8796 24 -89.8226 25 -89.8318
26 -90.0878 27 -89.9608 28 -89.6779 29 -90.1631 30 -89.6948
31 -90.1539 32 -89.8058 33 -89.8368 34 -89.8058 35 -89.8846
36 -89.9165 37 -90.1073 38 -89.8363 39 -90.1500 40 -89.8530
41 -90.1618 42 -90.7146 43 -76.6710 44 -76.7758 45 -76.9378
46 -76.9415 47 -76.7128 48 -76.5276 49 -76.9401 50 -76.9408
51 -76.5137 52 -76.7293 53 -76.9333 54 -76.9412 55 -76.7817
56 -76.7230 57 -76.9434 58 -76.9355 59 -39.9718 60 -40.2431
61 -40.2752 62 -39.9313 63 -40.4605 64 -40.2743 65 -40.2463
66 -40.3420 67 -39.8935 68 -40.2506 69 -40.2736 70 -39.9414
71 -40.2738 72 -40.2418 73 -37.3124 74 -69.2316 75 -81.0169
76 -80.6261 77 -80.7086 78 -81.1457 79 -77.2908 80 -78.5358
E-fermi : -0.8442 XC(G=0): -5.5390 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4201 2.00000
2 -25.3593 2.00000
3 -24.7661 2.00000
4 -24.7381 2.00000
5 -21.7454 2.00000
6 -21.6777 2.00000
7 -21.6340 2.00000
8 -21.5654 2.00000
9 -21.1500 2.00000
10 -21.1470 2.00000
11 -21.1469 2.00000
12 -21.1440 2.00000
13 -21.1419 2.00000
14 -20.9794 2.00000
15 -20.9714 2.00000
16 -20.8681 2.00000
17 -20.7707 2.00000
18 -20.7566 2.00000
19 -20.7089 2.00000
20 -20.6758 2.00000
21 -20.6478 2.00000
22 -20.4096 2.00000
23 -15.8644 2.00000
24 -12.3416 2.00000
25 -11.6593 2.00000
26 -11.3478 2.00000
27 -11.2658 2.00000
28 -10.9339 2.00000
29 -10.9166 2.00000
30 -10.7115 2.00000
31 -10.6236 2.00000
32 -10.4241 2.00000
33 -10.3951 2.00000
34 -10.2921 2.00000
35 -10.2842 2.00000
36 -10.1966 2.00000
37 -10.1719 2.00000
38 -10.0544 2.00000
39 -10.0313 2.00000
40 -10.0118 2.00000
41 -9.7228 2.00000
42 -9.6545 2.00000
43 -9.6151 2.00000
44 -9.6032 2.00000
45 -9.4640 2.00000
46 -9.3383 2.00000
47 -9.3012 2.00000
48 -9.1284 2.00000
49 -9.0561 2.00000
50 -8.8806 2.00000
51 -8.8304 2.00000
52 -8.7039 2.00000
53 -8.6531 2.00000
54 -8.4634 2.00000
55 -8.3438 2.00000
56 -8.1785 2.00000
57 -8.1216 2.00000
58 -7.9806 2.00000
59 -7.7958 2.00000
60 -7.7781 2.00000
61 -7.6676 2.00000
62 -7.6074 2.00000
63 -7.5760 2.00000
64 -7.5051 2.00000
65 -7.2447 2.00000
66 -7.1318 2.00000
67 -7.0988 2.00000
68 -7.0272 2.00000
69 -7.0140 2.00000
70 -6.9349 2.00000
71 -6.8944 2.00000
72 -6.8424 2.00000
73 -6.8047 2.00000
74 -6.7421 2.00000
75 -6.6719 2.00000
76 -6.5479 2.00000
77 -6.3984 2.00000
78 -6.3233 2.00000
79 -6.3024 2.00000
80 -6.2301 2.00000
81 -5.9977 2.00000
82 -5.9316 2.00000
83 -5.9033 2.00000
84 -5.8103 2.00000
85 -5.7524 2.00000
86 -5.7047 2.00000
87 -5.6813 2.00000
88 -5.6494 2.00000
89 -5.6307 2.00000
90 -5.5359 2.00000
91 -5.4311 2.00000
92 -5.3772 2.00000
93 -5.3331 2.00000
94 -5.2054 2.00000
95 -5.1283 2.00000
96 -5.0709 2.00000
97 -5.0046 2.00000
98 -4.9634 2.00000
99 -4.9628 2.00000
100 -4.9305 2.00000
101 -4.8884 2.00000
102 -4.7789 2.00000
103 -4.7565 2.00000
104 -4.6891 2.00000
105 -4.6692 2.00000
106 -4.6309 2.00000
107 -4.6053 2.00000
108 -4.5881 2.00000
109 -4.5753 2.00000
110 -4.5381 2.00000
111 -4.4935 2.00000
112 -4.4401 2.00000
113 -4.4081 2.00000
114 -4.3905 2.00000
115 -4.3559 2.00000
116 -4.2680 2.00000
117 -4.1921 2.00000
118 -4.1866 2.00000
119 -4.1081 2.00000
120 -4.1064 2.00000
121 -4.0707 2.00000
122 -4.0580 2.00000
123 -3.9688 2.00000
124 -3.7496 2.00000
125 -3.7147 2.00000
126 -3.7056 2.00000
127 -3.6889 2.00000
128 -3.5929 2.00000
129 -3.5236 2.00000
130 -3.4854 2.00000
131 -3.4722 2.00000
132 -3.4319 2.00000
133 -3.4255 2.00000
134 -3.1781 2.00000
135 -3.1362 2.00000
136 -2.6440 2.00000
137 -2.6367 2.00000
138 -2.6040 2.00000
139 -2.5421 2.00000
140 -2.4430 2.00000
141 -2.3432 2.00000
142 -2.3187 2.00000
143 -2.3155 2.00000
144 -2.3054 2.00000
145 -2.2748 2.00000
146 -2.2525 2.00000
147 -2.2242 2.00000
148 -2.2221 2.00000
149 -2.1993 2.00000
150 -2.1508 2.00000
151 -2.1072 2.00000
152 -2.0275 2.00000
153 -1.9430 2.00000
154 -1.9233 2.00000
155 -1.7945 2.00000
156 -1.7464 2.00000
157 -1.6323 2.00000
158 -1.5335 2.00001
159 -1.4190 2.00037
160 -1.1978 2.03139
161 -1.0256 2.02523
162 -0.9562 1.80264
163 -0.7844 0.51853
164 -0.6415 -0.05294
165 0.3251 -0.00000
166 0.6471 -0.00000
167 0.6540 -0.00000
168 0.7195 -0.00000
169 0.7217 -0.00000
170 0.7263 -0.00000
171 0.9037 -0.00000
172 0.9302 -0.00000
173 0.9682 -0.00000
174 1.0126 -0.00000
175 1.0679 -0.00000
176 1.2194 -0.00000
177 1.2372 -0.00000
178 1.3909 -0.00000
179 1.5688 -0.00000
180 1.5947 -0.00000
181 1.7157 -0.00000
182 1.7186 -0.00000
183 2.0820 -0.00000
184 2.0940 -0.00000
185 2.1563 -0.00000
186 2.2392 -0.00000
187 2.2487 -0.00000
188 2.2906 -0.00000
189 2.4224 -0.00000
190 2.4597 -0.00000
191 2.4775 -0.00000
192 2.4979 -0.00000
193 2.5268 -0.00000
194 2.5570 -0.00000
195 2.5668 -0.00000
196 2.8251 -0.00000
197 2.8285 -0.00000
198 2.8917 -0.00000
199 3.0011 -0.00000
200 3.1605 -0.00000
201 3.1818 -0.00000
202 3.1924 -0.00000
203 3.2095 -0.00000
204 3.2217 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4173 2.00000
2 -25.3608 2.00000
3 -24.7657 2.00000
4 -24.7374 2.00000
5 -21.7448 2.00000
6 -21.5209 2.00000
7 -21.5189 2.00000
8 -21.4873 2.00000
9 -21.4857 2.00000
10 -21.4100 2.00000
11 -21.3717 2.00000
12 -21.1490 2.00000
13 -20.8552 2.00000
14 -20.8288 2.00000
15 -20.8274 2.00000
16 -20.8029 2.00000
17 -20.7891 2.00000
18 -20.7867 2.00000
19 -20.7396 2.00000
20 -20.6768 2.00000
21 -20.5887 2.00000
22 -20.5492 2.00000
23 -15.8637 2.00000
24 -11.8123 2.00000
25 -11.8088 2.00000
26 -11.1886 2.00000
27 -11.1705 2.00000
28 -10.9794 2.00000
29 -10.9198 2.00000
30 -10.8062 2.00000
31 -10.7994 2.00000
32 -10.7449 2.00000
33 -10.6046 2.00000
34 -10.5336 2.00000
35 -10.4949 2.00000
36 -10.3476 2.00000
37 -10.2772 2.00000
38 -10.2674 2.00000
39 -10.2269 2.00000
40 -9.7826 2.00000
41 -9.7043 2.00000
42 -9.6611 2.00000
43 -9.5672 2.00000
44 -9.5318 2.00000
45 -9.4383 2.00000
46 -9.3640 2.00000
47 -9.3608 2.00000
48 -9.3322 2.00000
49 -9.3003 2.00000
50 -8.7528 2.00000
51 -8.6634 2.00000
52 -8.6358 2.00000
53 -8.4379 2.00000
54 -8.4334 2.00000
55 -8.3408 2.00000
56 -8.2600 2.00000
57 -8.0977 2.00000
58 -8.0193 2.00000
59 -7.7989 2.00000
60 -7.5299 2.00000
61 -7.5063 2.00000
62 -7.4839 2.00000
63 -7.4253 2.00000
64 -7.3527 2.00000
65 -7.3128 2.00000
66 -7.2676 2.00000
67 -7.0909 2.00000
68 -7.0250 2.00000
69 -6.8476 2.00000
70 -6.8063 2.00000
71 -6.6608 2.00000
72 -6.6216 2.00000
73 -6.5033 2.00000
74 -6.3651 2.00000
75 -6.2919 2.00000
76 -6.0662 2.00000
77 -6.0318 2.00000
78 -5.9978 2.00000
79 -5.9430 2.00000
80 -5.9312 2.00000
81 -5.8891 2.00000
82 -5.8495 2.00000
83 -5.8351 2.00000
84 -5.7802 2.00000
85 -5.7044 2.00000
86 -5.6378 2.00000
87 -5.5854 2.00000
88 -5.4399 2.00000
89 -5.4325 2.00000
90 -5.4149 2.00000
91 -5.3754 2.00000
92 -5.3354 2.00000
93 -5.3214 2.00000
94 -5.2740 2.00000
95 -5.1851 2.00000
96 -5.1564 2.00000
97 -5.1044 2.00000
98 -5.0374 2.00000
99 -5.0043 2.00000
100 -4.9657 2.00000
101 -4.9576 2.00000
102 -4.9390 2.00000
103 -4.8891 2.00000
104 -4.8706 2.00000
105 -4.8530 2.00000
106 -4.7325 2.00000
107 -4.6859 2.00000
108 -4.6644 2.00000
109 -4.5795 2.00000
110 -4.5651 2.00000
111 -4.4968 2.00000
112 -4.4818 2.00000
113 -4.4604 2.00000
114 -4.3718 2.00000
115 -4.3243 2.00000
116 -4.2949 2.00000
117 -4.2679 2.00000
118 -4.2272 2.00000
119 -4.1873 2.00000
120 -4.1350 2.00000
121 -4.0684 2.00000
122 -4.0336 2.00000
123 -3.9562 2.00000
124 -3.9319 2.00000
125 -3.8841 2.00000
126 -3.8321 2.00000
127 -3.8145 2.00000
128 -3.7934 2.00000
129 -3.6659 2.00000
130 -3.6246 2.00000
131 -3.4533 2.00000
132 -3.3991 2.00000
133 -3.3393 2.00000
134 -3.3210 2.00000
135 -3.2392 2.00000
136 -3.2335 2.00000
137 -3.0830 2.00000
138 -3.0689 2.00000
139 -3.0620 2.00000
140 -3.0099 2.00000
141 -2.8880 2.00000
142 -2.8577 2.00000
143 -2.6848 2.00000
144 -2.6322 2.00000
145 -2.5999 2.00000
146 -2.3499 2.00000
147 -2.3076 2.00000
148 -2.3050 2.00000
149 -2.2638 2.00000
150 -2.2005 2.00000
151 -2.1842 2.00000
152 -2.1529 2.00000
153 -2.1395 2.00000
154 -2.0188 2.00000
155 -2.0098 2.00000
156 -1.9149 2.00000
157 -1.9046 2.00000
158 -1.8465 2.00000
159 -1.8280 2.00000
160 -1.6907 2.00000
161 -1.6791 2.00000
162 -1.5318 2.00001
163 -1.0229 2.02061
164 -0.7892 0.55397
165 0.3935 -0.00000
166 0.4055 -0.00000
167 0.8655 -0.00000
168 0.8669 -0.00000
169 1.5635 -0.00000
170 1.5787 -0.00000
171 1.6314 -0.00000
172 1.6371 -0.00000
173 1.6525 -0.00000
174 1.6717 -0.00000
175 1.8024 -0.00000
176 1.8119 -0.00000
177 2.0006 -0.00000
178 2.0141 -0.00000
179 2.2129 -0.00000
180 2.2179 -0.00000
181 2.2681 -0.00000
182 2.2789 -0.00000
183 2.3821 -0.00000
184 2.3876 -0.00000
185 2.4004 -0.00000
186 2.4076 -0.00000
187 2.4248 -0.00000
188 2.4340 -0.00000
189 2.6164 -0.00000
190 2.6272 -0.00000
191 2.6462 -0.00000
192 2.6586 -0.00000
193 2.8189 -0.00000
194 2.8507 -0.00000
195 3.3514 -0.00000
196 3.3555 -0.00000
197 3.4330 -0.00000
198 3.4419 -0.00000
199 3.5126 -0.00000
200 3.5173 -0.00000
201 3.5390 -0.00000
202 3.5422 -0.00000
203 3.6343 -0.00000
204 3.6862 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.4196 2.00000
2 -25.3587 2.00000
3 -24.7658 2.00000
4 -24.7378 2.00000
5 -21.7449 2.00000
6 -21.6614 2.00000
7 -21.6512 2.00000
8 -21.5650 2.00000
9 -21.1494 2.00000
10 -21.1465 2.00000
11 -21.1463 2.00000
12 -21.1445 2.00000
13 -21.1421 2.00000
14 -20.9793 2.00000
15 -20.9713 2.00000
16 -20.8721 2.00000
17 -20.7696 2.00000
18 -20.7562 2.00000
19 -20.6867 2.00000
20 -20.6707 2.00000
21 -20.6682 2.00000
22 -20.4115 2.00000
23 -15.8643 2.00000
24 -12.0931 2.00000
25 -12.0615 2.00000
26 -11.4493 2.00000
27 -11.4099 2.00000
28 -10.8341 2.00000
29 -10.7540 2.00000
30 -10.4868 2.00000
31 -10.3595 2.00000
32 -10.3123 2.00000
33 -10.3095 2.00000
34 -10.2503 2.00000
35 -10.1653 2.00000
36 -10.1448 2.00000
37 -10.1301 2.00000
38 -10.1123 2.00000
39 -10.0694 2.00000
40 -10.0398 2.00000
41 -10.0231 2.00000
42 -9.7423 2.00000
43 -9.6772 2.00000
44 -9.6354 2.00000
45 -9.6263 2.00000
46 -9.3546 2.00000
47 -9.3000 2.00000
48 -9.2664 2.00000
49 -9.2068 2.00000
50 -8.8700 2.00000
51 -8.7764 2.00000
52 -8.7557 2.00000
53 -8.7307 2.00000
54 -8.3996 2.00000
55 -8.2685 2.00000
56 -8.2365 2.00000
57 -8.2321 2.00000
58 -8.1201 2.00000
59 -7.9091 2.00000
60 -7.7110 2.00000
61 -7.6970 2.00000
62 -7.5132 2.00000
63 -7.4559 2.00000
64 -7.2407 2.00000
65 -7.1614 2.00000
66 -7.0170 2.00000
67 -7.0009 2.00000
68 -6.9332 2.00000
69 -6.8572 2.00000
70 -6.8249 2.00000
71 -6.8202 2.00000
72 -6.8068 2.00000
73 -6.7877 2.00000
74 -6.7488 2.00000
75 -6.6013 2.00000
76 -6.5810 2.00000
77 -6.5313 2.00000
78 -6.3549 2.00000
79 -6.2552 2.00000
80 -6.1666 2.00000
81 -6.1244 2.00000
82 -6.0402 2.00000
83 -5.9747 2.00000
84 -5.9191 2.00000
85 -5.7201 2.00000
86 -5.6965 2.00000
87 -5.6686 2.00000
88 -5.6159 2.00000
89 -5.4569 2.00000
90 -5.4138 2.00000
91 -5.4021 2.00000
92 -5.3896 2.00000
93 -5.3836 2.00000
94 -5.3727 2.00000
95 -5.3475 2.00000
96 -5.2864 2.00000
97 -5.1826 2.00000
98 -5.1243 2.00000
99 -5.0940 2.00000
100 -5.0085 2.00000
101 -4.9366 2.00000
102 -4.8458 2.00000
103 -4.7894 2.00000
104 -4.7575 2.00000
105 -4.7501 2.00000
106 -4.6880 2.00000
107 -4.6656 2.00000
108 -4.5886 2.00000
109 -4.5590 2.00000
110 -4.5069 2.00000
111 -4.4668 2.00000
112 -4.4564 2.00000
113 -4.4397 2.00000
114 -4.3364 2.00000
115 -4.3010 2.00000
116 -4.2841 2.00000
117 -4.2501 2.00000
118 -4.2421 2.00000
119 -4.2088 2.00000
120 -4.1238 2.00000
121 -3.9674 2.00000
122 -3.9122 2.00000
123 -3.6305 2.00000
124 -3.6034 2.00000
125 -3.5755 2.00000
126 -3.5546 2.00000
127 -3.4407 2.00000
128 -3.4284 2.00000
129 -3.4125 2.00000
130 -3.4113 2.00000
131 -3.3926 2.00000
132 -3.3476 2.00000
133 -3.1361 2.00000
134 -3.1217 2.00000
135 -2.9595 2.00000
136 -2.9302 2.00000
137 -2.8044 2.00000
138 -2.7668 2.00000
139 -2.6859 2.00000
140 -2.6754 2.00000
141 -2.6451 2.00000
142 -2.6242 2.00000
143 -2.5923 2.00000
144 -2.3412 2.00000
145 -2.2603 2.00000
146 -2.2591 2.00000
147 -2.2104 2.00000
148 -2.1823 2.00000
149 -2.1659 2.00000
150 -2.0587 2.00000
151 -2.0290 2.00000
152 -1.9624 2.00000
153 -1.9544 2.00000
154 -1.6505 2.00000
155 -1.6349 2.00000
156 -1.5776 2.00000
157 -1.5619 2.00000
158 -1.5326 2.00001
159 -1.2299 2.01998
160 -1.2150 2.02487
161 -1.0757 2.06940
162 -1.0299 2.03204
163 -0.9860 1.92619
164 -0.7784 0.47507
165 0.3683 -0.00000
166 0.4286 -0.00000
167 0.9755 -0.00000
168 0.9848 -0.00000
169 1.0090 -0.00000
170 1.0159 -0.00000
171 1.0803 -0.00000
172 1.0979 -0.00000
173 1.1084 -0.00000
174 1.1177 -0.00000
175 1.1329 -0.00000
176 1.1405 -0.00000
177 1.1857 -0.00000
178 1.2164 -0.00000
179 1.5195 -0.00000
180 1.5391 -0.00000
181 1.6748 -0.00000
182 1.7251 -0.00000
183 1.7667 -0.00000
184 1.8305 -0.00000
185 1.8653 -0.00000
186 1.8875 -0.00000
187 1.9839 -0.00000
188 2.0130 -0.00000
189 2.1119 -0.00000
190 2.1212 -0.00000
191 2.3717 -0.00000
192 2.4777 -0.00000
193 2.4959 -0.00000
194 2.5070 -0.00000
195 2.5367 -0.00000
196 2.5622 -0.00000
197 2.6233 -0.00000
198 2.6602 -0.00000
199 2.9038 -0.00000
200 2.9842 -0.00000
201 3.0957 -0.00000
202 3.1603 -0.00000
203 3.1663 -0.00000
204 3.1841 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.4176 2.00000
2 -25.3612 2.00000
3 -24.7658 2.00000
4 -24.7375 2.00000
5 -21.7449 2.00000
6 -21.5087 2.00000
7 -21.5058 2.00000
8 -21.5013 2.00000
9 -21.4999 2.00000
10 -21.4102 2.00000
11 -21.3719 2.00000
12 -21.1494 2.00000
13 -20.8586 2.00000
14 -20.8147 2.00000
15 -20.8140 2.00000
16 -20.8061 2.00000
17 -20.8022 2.00000
18 -20.7988 2.00000
19 -20.7347 2.00000
20 -20.6710 2.00000
21 -20.5903 2.00000
22 -20.5518 2.00000
23 -15.8637 2.00000
24 -11.5818 2.00000
25 -11.5792 2.00000
26 -11.5587 2.00000
27 -11.5456 2.00000
28 -11.0384 2.00000
29 -11.0120 2.00000
30 -10.9864 2.00000
31 -10.9699 2.00000
32 -10.5898 2.00000
33 -10.4559 2.00000
34 -10.4109 2.00000
35 -10.3986 2.00000
36 -10.1295 2.00000
37 -9.8793 2.00000
38 -9.8455 2.00000
39 -9.8281 2.00000
40 -9.8174 2.00000
41 -9.8149 2.00000
42 -9.7930 2.00000
43 -9.7835 2.00000
44 -9.5125 2.00000
45 -9.4711 2.00000
46 -9.4105 2.00000
47 -9.3958 2.00000
48 -9.3724 2.00000
49 -9.3306 2.00000
50 -9.2549 2.00000
51 -9.2234 2.00000
52 -8.7414 2.00000
53 -8.2845 2.00000
54 -8.1955 2.00000
55 -8.1924 2.00000
56 -8.1856 2.00000
57 -8.1761 2.00000
58 -8.1372 2.00000
59 -7.9302 2.00000
60 -7.8494 2.00000
61 -7.6043 2.00000
62 -7.3439 2.00000
63 -7.1137 2.00000
64 -7.0994 2.00000
65 -6.9969 2.00000
66 -6.9925 2.00000
67 -6.9662 2.00000
68 -6.8813 2.00000
69 -6.8224 2.00000
70 -6.7918 2.00000
71 -6.7687 2.00000
72 -6.7288 2.00000
73 -6.4987 2.00000
74 -6.4628 2.00000
75 -6.4485 2.00000
76 -6.4337 2.00000
77 -6.2871 2.00000
78 -6.0798 2.00000
79 -6.0248 2.00000
80 -5.9726 2.00000
81 -5.9592 2.00000
82 -5.8816 2.00000
83 -5.7966 2.00000
84 -5.6994 2.00000
85 -5.6859 2.00000
86 -5.6615 2.00000
87 -5.5265 2.00000
88 -5.4925 2.00000
89 -5.4759 2.00000
90 -5.4352 2.00000
91 -5.3340 2.00000
92 -5.2909 2.00000
93 -5.2762 2.00000
94 -5.1712 2.00000
95 -5.1483 2.00000
96 -5.1219 2.00000
97 -5.1105 2.00000
98 -5.0865 2.00000
99 -5.0727 2.00000
100 -5.0502 2.00000
101 -4.9927 2.00000
102 -4.9510 2.00000
103 -4.8891 2.00000
104 -4.8548 2.00000
105 -4.7868 2.00000
106 -4.7670 2.00000
107 -4.7018 2.00000
108 -4.5788 2.00000
109 -4.4918 2.00000
110 -4.3149 2.00000
111 -4.3095 2.00000
112 -4.3009 2.00000
113 -4.2962 2.00000
114 -4.2559 2.00000
115 -4.2073 2.00000
116 -4.1855 2.00000
117 -4.1372 2.00000
118 -4.0919 2.00000
119 -4.0620 2.00000
120 -4.0458 2.00000
121 -4.0267 2.00000
122 -4.0054 2.00000
123 -3.9925 2.00000
124 -3.9693 2.00000
125 -3.9418 2.00000
126 -3.9317 2.00000
127 -3.8447 2.00000
128 -3.8302 2.00000
129 -3.7775 2.00000
130 -3.7300 2.00000
131 -3.6197 2.00000
132 -3.6147 2.00000
133 -3.5565 2.00000
134 -3.4963 2.00000
135 -3.3093 2.00000
136 -3.2516 2.00000
137 -3.2449 2.00000
138 -3.2111 2.00000
139 -2.9275 2.00000
140 -2.9247 2.00000
141 -2.8647 2.00000
142 -2.8518 2.00000
143 -2.6378 2.00000
144 -2.5244 2.00000
145 -2.4854 2.00000
146 -2.4562 2.00000
147 -2.4145 2.00000
148 -2.4090 2.00000
149 -2.3961 2.00000
150 -2.3901 2.00000
151 -2.3569 2.00000
152 -2.3192 2.00000
153 -2.2151 2.00000
154 -1.9237 2.00000
155 -1.8904 2.00000
156 -1.8291 2.00000
157 -1.7998 2.00000
158 -1.7321 2.00000
159 -1.7152 2.00000
160 -1.6937 2.00000
161 -1.6656 2.00000
162 -1.5321 2.00001
163 -1.0226 2.02011
164 -0.7863 0.53249
165 1.1679 -0.00000
166 1.1710 -0.00000
167 1.1804 -0.00000
168 1.1822 -0.00000
169 1.2528 -0.00000
170 1.2662 -0.00000
171 1.2787 -0.00000
172 1.2888 -0.00000
173 1.3405 -0.00000
174 1.3484 -0.00000
175 1.4007 -0.00000
176 1.4030 -0.00000
177 1.7864 -0.00000
178 1.7866 -0.00000
179 1.8036 -0.00000
180 1.8076 -0.00000
181 2.1504 -0.00000
182 2.1552 -0.00000
183 2.1684 -0.00000
184 2.1804 -0.00000
185 2.6811 -0.00000
186 2.6860 -0.00000
187 2.7194 -0.00000
188 2.7343 -0.00000
189 2.7858 -0.00000
190 2.8059 -0.00000
191 2.8485 -0.00000
192 2.9047 -0.00000
193 3.1526 -0.00000
194 3.1601 -0.00000
195 3.1632 -0.00000
196 3.1684 -0.00000
197 3.3221 -0.00000
198 3.3419 -0.00000
199 3.3595 -0.00000
200 3.3807 -0.00000
201 3.7750 -0.00000
202 3.7857 -0.00000
203 3.8047 -0.00000
204 3.8164 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.190 26.779 0.001 0.001 0.000 0.003 0.002 0.000
26.779 37.372 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.295 -0.000 -0.000 8.009 -0.001 -0.000
0.001 0.002 -0.000 4.295 -0.000 -0.001 8.009 -0.000
0.000 0.000 -0.000 -0.000 4.295 -0.000 -0.000 8.009
0.003 0.004 8.009 -0.001 -0.000 14.945 -0.001 -0.000
0.002 0.003 -0.001 8.009 -0.000 -0.001 14.945 -0.000
0.000 0.000 -0.000 -0.000 8.009 -0.000 -0.000 14.945
total augmentation occupancy for first ion, spin component: 1
5.510 -2.052 -0.000 0.022 -0.001 0.003 -0.006 0.000
-2.052 0.878 -0.017 -0.029 0.000 0.002 0.006 -0.000
-0.000 -0.017 2.973 0.003 0.007 -0.664 0.004 -0.002
0.022 -0.029 0.003 2.887 0.005 0.004 -0.646 -0.001
-0.001 0.000 0.007 0.005 2.854 -0.002 -0.001 -0.632
0.003 0.002 -0.664 0.004 -0.002 0.157 -0.002 0.001
-0.006 0.006 0.004 -0.646 -0.001 -0.002 0.152 0.000
0.000 -0.000 -0.002 -0.001 -0.632 0.001 0.000 0.149
------------------------ 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
Ewald 28824.86846-34260.60569 28247.37980 76.99182 -29.48064 -65.63407
Hartree 33223.55447-27960.56911 32226.37617 45.04093 -14.28259 -42.59706
E(xc) -1327.87938 -1329.20597 -1327.28968 0.02263 0.10143 -0.18970
Local -66303.66429 57964.17367-64711.79851 -124.73089 34.17753 100.14247
n-local 895.08048 910.35003 907.77802 1.82768 -3.48405 2.83834
augment -23.32411 -22.15884 -22.77490 -0.50294 1.56833 1.45087
Kinetic 4563.86925 4532.20951 4516.42579 -0.33907 13.37298 2.37195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9384669 -21.2497433 -19.3466527 -1.6898423 1.9729860 -1.6171966
in kB -2.2383983 -16.1871449 -14.7374519 -1.2872496 1.5029363 -1.2319112
external PRESSURE = -11.0543317 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+00 0.142E+03 0.276E+01 0.178E+00 -.143E+03 -.319E+01 0.160E-01 0.544E+00 0.443E+00 -.357E-06 0.154E-03 0.804E-04
-.234E-01 0.837E+02 -.233E+01 0.766E-02 -.839E+02 0.202E+01 0.196E-01 0.242E+00 0.326E+00 0.109E-04 0.117E-03 -.680E-04
-.164E+00 0.142E+03 -.227E+01 0.130E+00 -.143E+03 0.275E+01 0.281E-01 0.532E+00 -.480E+00 0.102E-05 0.174E-03 -.591E-04
0.352E+00 0.888E+02 -.968E+00 -.376E+00 -.884E+02 0.883E+00 0.190E-01 -.437E+00 0.709E-01 -.371E-05 0.151E-03 -.124E-03
0.275E+01 -.314E+02 0.554E+02 -.188E+01 0.318E+02 -.571E+02 -.890E+00 -.440E+00 0.166E+01 0.153E-03 -.172E-02 -.881E-03
0.108E+02 -.376E+02 -.324E+02 -.110E+02 0.366E+02 0.341E+02 0.200E+00 0.103E+01 -.173E+01 -.839E-04 -.147E-02 0.227E-03
-.802E+00 0.284E+02 0.133E+01 0.796E+00 -.278E+02 -.198E+01 -.778E-02 -.584E+00 0.645E+00 0.927E-05 -.215E-03 0.125E-03
-.287E+01 0.210E+03 0.518E+02 0.288E+01 -.209E+03 -.533E+02 -.943E-02 -.104E+01 0.152E+01 -.323E-05 0.496E-03 -.131E-03
0.179E+01 0.294E+02 -.676E+00 -.166E+01 -.287E+02 0.137E+01 -.100E+00 -.642E+00 -.667E+00 0.246E-05 -.133E-03 0.979E-04
-.288E+01 0.212E+03 -.502E+02 0.288E+01 -.211E+03 0.517E+02 -.520E-02 -.130E+01 -.149E+01 0.257E-05 0.440E-03 -.982E-04
-.498E+01 -.343E+03 0.126E+02 0.812E+01 0.343E+03 -.128E+02 -.296E+01 0.501E+00 0.808E-02 -.324E-02 -.314E-02 -.285E-02
-.367E+00 0.142E+03 0.303E+01 0.341E+00 -.142E+03 -.334E+01 0.236E-01 0.235E+00 0.306E+00 0.527E-05 0.180E-03 -.170E-04
-.276E+00 0.884E+02 0.997E+00 0.286E+00 -.879E+02 -.940E+00 -.147E-01 -.487E+00 -.487E-01 0.373E-05 0.649E-04 0.170E-03
-.233E+00 0.141E+03 -.367E+01 0.202E+00 -.141E+03 0.392E+01 0.244E-01 0.331E+00 -.254E+00 -.130E-05 0.159E-03 -.923E-05
0.746E-01 0.823E+02 0.246E+01 -.967E-01 -.826E+02 -.210E+01 0.323E-01 0.260E+00 -.359E+00 -.307E-05 0.323E-04 0.253E-04
-.400E+01 -.397E+02 0.349E+02 0.410E+01 0.388E+02 -.366E+02 -.102E+00 0.891E+00 0.165E+01 0.566E-04 -.141E-02 0.154E-04
0.983E+01 -.244E+02 -.434E+02 -.101E+02 0.253E+02 0.456E+02 0.246E+00 -.872E+00 -.228E+01 -.107E-03 -.154E-02 0.622E-03
-.130E+00 0.266E+02 0.110E+01 0.276E+00 -.258E+02 -.149E+01 -.140E+00 -.798E+00 0.417E+00 0.516E-04 -.411E-03 -.276E-03
-.290E+01 0.212E+03 0.504E+02 0.290E+01 -.211E+03 -.519E+02 -.328E-03 -.129E+01 0.153E+01 -.330E-05 0.420E-03 0.868E-04
0.149E+01 0.235E+02 -.258E+01 -.158E+01 -.229E+02 0.291E+01 0.103E+00 -.608E+00 -.324E+00 -.458E-04 -.494E-03 0.361E-04
-.281E+01 0.210E+03 -.522E+02 0.283E+01 -.209E+03 0.538E+02 -.187E-01 -.105E+01 -.157E+01 0.133E-05 0.466E-03 0.139E-03
-.192E+00 0.143E+03 0.267E+01 0.180E+00 -.143E+03 -.315E+01 0.172E-01 0.529E+00 0.488E+00 0.215E-05 0.153E-03 0.810E-04
0.722E-01 0.843E+02 -.213E+01 -.673E-01 -.846E+02 0.183E+01 -.578E-02 0.297E+00 0.316E+00 -.831E-05 0.103E-03 -.733E-04
-.325E+00 0.142E+03 -.232E+01 0.297E+00 -.143E+03 0.279E+01 0.347E-01 0.527E+00 -.477E+00 -.130E-05 0.172E-03 -.595E-04
-.141E+00 0.887E+02 -.800E+00 0.196E+00 -.882E+02 0.719E+00 -.495E-01 -.472E+00 0.742E-01 0.402E-05 0.141E-03 -.130E-03
-.219E+01 -.187E+01 0.517E+02 0.235E+01 0.135E+01 -.542E+02 -.146E+00 0.549E+00 0.252E+01 -.137E-03 -.208E-02 -.112E-02
-.763E+01 -.409E+02 -.371E+02 0.748E+01 0.400E+02 0.388E+02 0.132E+00 0.939E+00 -.162E+01 0.652E-04 -.163E-02 0.123E-03
0.635E+00 0.318E+02 0.755E+00 -.670E+00 -.309E+02 -.164E+01 0.393E-01 -.854E+00 0.840E+00 -.122E-04 -.200E-03 0.115E-03
-.287E+01 0.210E+03 0.517E+02 0.287E+01 -.209E+03 -.532E+02 0.477E-03 -.105E+01 0.153E+01 0.263E-06 0.489E-03 -.131E-03
-.114E+01 0.291E+02 -.188E+01 0.118E+01 -.284E+02 0.259E+01 -.682E-01 -.597E+00 -.660E+00 0.420E-05 -.149E-03 0.947E-04
-.293E+01 0.212E+03 -.501E+02 0.293E+01 -.210E+03 0.516E+02 0.476E-02 -.129E+01 -.150E+01 -.101E-05 0.445E-03 -.932E-04
-.211E+00 0.142E+03 0.310E+01 0.185E+00 -.142E+03 -.339E+01 0.308E-01 0.281E+00 0.287E+00 -.243E-05 0.177E-03 -.158E-04
0.340E+00 0.887E+02 0.133E+01 -.322E+00 -.883E+02 -.119E+01 -.931E-02 -.418E+00 -.122E+00 -.110E-05 0.687E-04 0.173E-03
-.239E+00 0.141E+03 -.347E+01 0.233E+00 -.141E+03 0.374E+01 0.123E-01 0.340E+00 -.269E+00 0.510E-07 0.154E-03 -.502E-05
-.133E+00 0.836E+02 0.221E+01 0.151E+00 -.839E+02 -.185E+01 -.281E-01 0.298E+00 -.364E+00 0.737E-06 0.205E-04 0.327E-04
0.110E+02 -.341E+02 0.345E+02 -.112E+02 0.331E+02 -.361E+02 0.240E+00 0.104E+01 0.163E+01 -.887E-04 -.148E-02 0.119E-03
-.568E+01 -.243E+01 -.469E+02 0.567E+01 0.184E+01 0.498E+02 -.284E-01 0.659E+00 -.291E+01 0.151E-03 -.199E-02 0.912E-03
0.100E+01 0.302E+02 0.224E+00 -.101E+01 -.296E+02 -.510E+00 0.146E-01 -.620E+00 0.296E+00 -.420E-04 -.519E-03 -.281E-03
-.288E+01 0.213E+03 0.505E+02 0.288E+01 -.211E+03 -.520E+02 -.853E-03 -.133E+01 0.149E+01 0.153E-05 0.416E-03 0.876E-04
-.167E+01 0.282E+02 -.817E+00 0.163E+01 -.277E+02 0.102E+01 0.431E-01 -.461E+00 -.211E+00 0.374E-04 -.591E-03 0.472E-04
-.282E+01 0.211E+03 -.522E+02 0.283E+01 -.210E+03 0.538E+02 -.685E-03 -.106E+01 -.154E+01 -.199E-05 0.465E-03 0.140E-03
0.158E+02 -.349E+03 -.262E+02 -.172E+02 0.348E+03 0.256E+02 0.141E+01 0.404E+00 0.335E+00 0.244E-02 -.263E-02 0.347E-02
-.155E+02 -.186E+03 0.122E+02 0.185E+02 0.180E+03 0.570E+01 -.305E+01 0.557E+01 -.180E+02 -.122E-02 -.575E-02 -.267E-02
0.104E+01 -.445E+03 -.289E+01 0.210E+02 0.467E+03 0.945E+01 -.220E+02 -.215E+02 -.653E+01 -.156E-03 -.312E-02 0.168E-03
0.260E+02 0.621E+03 0.501E+02 -.497E+02 -.642E+03 -.563E+02 0.237E+02 0.208E+02 0.622E+01 0.133E-04 0.137E-02 -.193E-03
0.263E+02 0.624E+03 -.499E+02 -.502E+02 -.645E+03 0.564E+02 0.239E+02 0.209E+02 -.649E+01 0.146E-04 0.944E-03 -.157E-03
-.320E+01 -.430E+03 0.130E+02 0.262E+02 0.451E+03 -.193E+02 -.229E+02 -.205E+02 0.627E+01 -.116E-03 -.304E-02 0.250E-03
-.273E+02 -.352E+03 -.798E+02 0.612E+02 0.357E+03 0.715E+02 -.338E+02 -.552E+01 0.833E+01 -.100E-02 -.359E-02 0.118E-02
0.262E+02 0.624E+03 0.503E+02 -.501E+02 -.645E+03 -.567E+02 0.239E+02 0.209E+02 0.639E+01 0.117E-04 0.913E-03 0.100E-03
0.260E+02 0.619E+03 -.504E+02 -.497E+02 -.640E+03 0.563E+02 0.237E+02 0.206E+02 -.596E+01 0.169E-04 0.137E-02 0.246E-03
0.353E+02 -.303E+03 0.438E+02 -.609E+02 0.301E+03 -.200E+02 0.256E+02 0.165E+01 -.238E+02 0.927E-03 -.381E-02 -.132E-02
-.488E+02 -.440E+03 -.188E+02 0.710E+02 0.461E+03 0.248E+02 -.222E+02 -.213E+02 -.598E+01 0.640E-04 -.331E-02 -.327E-04
0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.564E+02 0.237E+02 0.209E+02 0.622E+01 -.755E-05 0.139E-02 -.194E-03
0.261E+02 0.624E+03 -.499E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.650E+01 0.400E-05 0.935E-03 -.156E-03
-.445E+02 -.452E+03 0.759E+01 0.669E+02 0.473E+03 -.140E+02 -.224E+02 -.211E+02 0.639E+01 0.532E-04 -.298E-02 0.146E-03
0.393E+01 -.199E+03 -.181E+02 -.629E+01 0.194E+03 0.153E+01 0.232E+01 0.522E+01 0.166E+02 0.158E-02 -.556E-02 0.220E-02
0.261E+02 0.624E+03 0.505E+02 -.500E+02 -.644E+03 -.569E+02 0.239E+02 0.209E+02 0.643E+01 -.593E-05 0.928E-03 0.107E-03
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.600E+01 -.416E-05 0.135E-02 0.246E-03
0.398E+02 -.851E+02 0.314E+02 -.449E+02 0.860E+02 -.359E+02 0.508E+01 -.895E+00 0.449E+01 -.529E-04 -.471E-03 -.544E-05
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.836E+00 -.466E+01 -.105E-04 0.244E-03 -.141E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.884E+00 0.470E+01 0.729E-06 0.159E-03 -.125E-04
0.424E+02 -.859E+02 -.280E+02 -.476E+02 0.870E+02 0.324E+02 0.519E+01 -.112E+01 -.441E+01 -.137E-04 -.473E-03 0.206E-04
0.490E+02 -.115E+03 -.860E+01 -.554E+02 0.121E+03 0.703E+01 0.622E+01 -.534E+01 0.154E+01 -.361E-04 -.527E-03 0.142E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.878E+00 -.470E+01 0.161E-05 0.160E-03 0.566E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.874E+00 0.465E+01 -.946E-05 0.240E-03 0.250E-04
-.327E+02 -.121E+03 0.283E+02 0.377E+02 0.127E+03 -.290E+02 -.512E+01 -.620E+01 0.688E+00 0.169E-03 -.522E-03 -.166E-03
0.376E+02 -.823E+02 0.300E+02 -.427E+02 0.833E+02 -.343E+02 0.515E+01 -.942E+00 0.437E+01 -.610E-04 -.486E-03 -.316E-04
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.354E+02 -.528E+01 0.866E+00 -.467E+01 -.113E-04 0.239E-03 -.146E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.871E+00 0.471E+01 0.318E-05 0.159E-03 -.174E-04
0.353E+02 -.848E+02 -.327E+02 -.404E+02 0.858E+02 0.371E+02 0.509E+01 -.950E+00 -.444E+01 -.413E-05 -.471E-03 0.377E-04
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.864E+00 -.470E+01 -.230E-06 0.156E-03 0.266E-05
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.852E+00 0.465E+01 -.127E-04 0.239E-03 0.240E-04
0.135E+02 -.567E+02 -.104E+02 -.130E+02 0.526E+02 0.951E+01 -.715E+00 0.594E+01 0.125E+01 -.988E-03 0.263E-02 0.120E-02
0.249E+02 -.471E+03 -.373E+02 -.285E+02 0.480E+03 0.408E+02 0.393E+01 -.892E+01 -.391E+01 -.305E-02 -.291E-02 0.327E-02
-.218E+03 -.754E+03 -.767E+02 0.261E+03 0.769E+03 0.696E+02 -.433E+02 -.143E+02 0.700E+01 0.366E-02 -.259E-02 0.236E-02
-.405E+01 -.758E+03 0.354E+03 0.121E+02 0.776E+03 -.400E+03 -.802E+01 -.183E+02 0.454E+02 -.249E-02 -.349E-02 -.450E-02
0.528E+02 -.781E+03 -.336E+03 -.644E+02 0.798E+03 0.380E+03 0.114E+02 -.166E+02 -.446E+02 0.766E-03 -.150E-02 0.386E-02
0.197E+03 -.745E+03 0.390E+02 -.238E+03 0.757E+03 -.303E+02 0.408E+02 -.114E+02 -.855E+01 -.330E-02 -.238E-02 -.129E-02
0.886E+02 -.857E+03 -.121E+03 -.926E+02 0.900E+03 0.128E+03 0.355E+01 -.442E+02 -.657E+01 -.271E-02 0.578E-02 0.338E-02
-.179E+03 -.841E+03 0.230E+03 0.184E+03 0.849E+03 -.235E+03 -.420E+01 -.106E+02 0.505E+01 0.247E-02 0.786E-02 -.347E-02
-----------------------------------------------------------------------------------------------
-.727E+02 0.451E+02 0.195E+02 -.284E-13 -.136E-11 0.853E-13 0.727E+02 -.451E+02 -.195E+02 -.630E-02 -.361E-01 0.533E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50130 7.78173 0.68321 -0.003990 -0.007283 0.015564
6.50265 9.75797 4.82128 0.003976 -0.011715 0.008543
0.75403 7.77751 2.09381 -0.005755 -0.000998 -0.007410
0.75316 9.70883 3.44721 -0.005229 -0.020186 -0.014127
6.56045 13.70152 4.73374 -0.021468 -0.005600 -0.037144
0.79160 13.60909 3.32984 0.001505 0.013553 0.023451
6.51365 11.61982 0.69929 -0.014485 0.010664 -0.008214
6.47726 5.80702 4.79186 0.002339 0.001537 -0.000235
0.76106 11.60830 2.08664 0.029643 0.027278 0.027500
0.72919 5.78842 3.40323 -0.001460 0.005239 -0.001504
2.57525 16.66974 5.64768 0.170413 -0.050731 -0.207675
6.50545 7.79350 6.11850 -0.002249 -0.003141 -0.009214
6.50861 9.72182 10.17563 -0.004601 -0.036862 0.008774
0.75872 7.80686 7.51804 -0.006289 -0.011226 -0.008012
0.76081 9.78556 8.80280 0.010292 -0.000998 -0.001929
6.52131 13.62234 10.28674 0.003089 0.022996 -0.042926
0.78007 13.71732 8.93557 0.001800 -0.042174 0.018992
6.51310 11.75214 6.09857 0.007109 -0.003802 0.029397
6.47668 5.78704 10.21498 -0.000390 0.017975 0.009339
0.75790 11.78160 7.51595 0.009360 0.025335 0.007771
0.73027 5.81054 8.82951 -0.002640 -0.008437 0.009023
2.66927 7.77561 0.68343 0.004677 0.007285 0.012603
2.67329 9.75751 4.81413 -0.000778 0.022280 0.013640
4.58484 7.78085 2.09425 0.007010 -0.002573 -0.012711
4.59135 9.71439 3.44489 0.005974 -0.027489 -0.006849
2.71148 13.67196 4.70387 0.014300 0.031711 0.010332
4.64629 13.63224 3.34671 -0.014893 0.008167 0.024150
2.68848 11.60020 0.72584 0.004741 0.031719 -0.045490
2.64535 5.80633 4.78999 0.003602 -0.009079 -0.004397
4.61213 11.62276 2.09743 -0.026671 0.026660 0.045633
4.56128 5.79012 3.40319 0.007343 0.012841 -0.004996
2.67158 7.79393 6.11425 0.004949 -0.001440 0.000633
2.67532 9.71560 10.17963 0.009779 -0.007066 0.015629
4.58722 7.79828 7.51429 0.006794 0.000372 0.002088
4.59193 9.77086 8.80467 -0.009718 0.007323 -0.003285
2.68772 13.59438 10.31731 -0.015652 0.026374 -0.015427
4.58553 13.68027 8.92702 -0.038225 0.065313 -0.033327
2.67435 11.74559 6.10563 0.000395 0.024114 0.009273
2.64464 5.78430 10.21622 0.002944 0.005260 0.006418
4.59544 11.75808 7.50705 -0.003123 0.034092 -0.004027
4.56003 5.80581 8.82972 0.006903 -0.004050 0.006037
4.63550 16.71473 8.00467 0.016374 -0.042598 -0.287961
2.71150 15.03678 5.63382 0.001304 -0.090788 -0.043810
0.84866 14.93570 2.29600 0.016169 -0.020147 0.030205
2.56047 4.50917 5.86505 0.001506 -0.001572 0.006624
0.64274 4.48025 2.34105 0.004338 0.002798 -0.000356
2.78128 14.91425 0.51728 0.020250 -0.020566 -0.030990
0.94755 15.16388 8.15587 0.161179 -0.075463 0.020672
2.55943 4.47951 0.44494 0.002674 -0.001991 0.000212
0.64511 4.52228 7.74390 0.000677 0.000584 -0.005032
6.54578 15.03248 5.71599 -0.006992 0.010868 -0.007014
4.70844 14.94288 2.29678 0.024074 -0.019565 0.023783
6.39132 4.51004 5.86718 0.003131 0.002055 0.004797
4.47651 4.48187 2.34081 0.003116 0.010254 -0.000390
6.60385 14.94553 0.48529 0.000399 -0.013880 -0.020987
4.54341 15.07937 8.04749 -0.034493 -0.032024 -0.033054
6.39147 4.48166 0.44356 0.004498 0.011708 -0.002823
4.47623 4.51607 7.74588 0.001355 -0.000156 -0.004395
0.08526 15.03179 1.64084 -0.014626 0.011342 0.002585
7.15183 4.42387 6.51890 0.001464 -0.000834 -0.001811
1.40115 4.38806 1.68942 0.001413 0.001038 0.003675
2.00908 15.04129 1.15415 -0.008340 -0.004163 0.013738
0.20041 15.76381 7.98739 -0.192775 0.101160 -0.022011
7.14957 4.39030 1.09591 -0.000484 0.003045 -0.005737
1.40676 4.43044 7.09428 0.002088 0.002754 0.001708
7.18508 15.76848 5.60734 -0.039591 -0.021634 -0.021575
3.93246 15.04547 1.65651 -0.010639 0.001655 0.008575
3.32109 4.41889 6.51569 0.001484 0.004897 -0.001016
5.23445 4.39148 1.68822 -0.001629 0.000145 0.005078
5.83666 15.05000 1.13565 -0.010412 0.020090 0.027797
3.31797 4.39002 1.09694 -0.000819 -0.000812 -0.004278
5.23748 4.42749 7.09519 0.001527 -0.000438 0.003089
3.31773 18.89989 7.10523 -0.251925 1.839200 0.335298
3.61659 17.36607 6.79435 0.354124 0.259398 -0.385494
6.17189 17.08646 7.79327 0.252648 0.062293 -0.029428
2.80082 17.18904 4.17046 -0.014287 0.026212 -0.246256
4.26775 17.21863 9.46607 -0.118520 0.158160 0.057488
1.00901 16.93877 5.93510 0.049795 0.134717 0.064837
3.20163 19.87838 7.30064 -0.464275 -0.819749 0.512814
4.48615 18.75368 5.66405 0.102904 -1.671232 0.195548
-----------------------------------------------------------------------------------
total drift: -0.010785 0.028967 -0.011293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4806195779 eV
energy without entropy= -444.4699984563 energy(sigma->0) = -444.47707920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.923 0.056 1.704
2 0.723 0.926 0.061 1.711
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.164 1.793
6 0.710 0.926 0.152 1.787
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.485 2.061
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.925 0.152 1.787
17 0.705 0.923 0.165 1.793
18 0.725 0.920 0.056 1.702
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.925 0.061 1.709
24 0.724 0.923 0.056 1.704
25 0.723 0.932 0.062 1.717
26 0.704 0.915 0.166 1.785
27 0.710 0.921 0.151 1.783
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.710 0.928 0.152 1.790
37 0.704 0.914 0.164 1.782
38 0.725 0.919 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.624 0.952 0.488 2.064
43 1.237 2.969 0.005 4.212
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.244 2.946 0.010 4.200
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 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.968 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
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 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.006 0.000 0.134
74 0.999 2.070 0.007 3.076
75 1.473 3.756 0.005 5.234
76 1.475 3.752 0.006 5.233
77 1.475 3.750 0.006 5.231
78 1.472 3.755 0.005 5.232
79 1.471 3.739 0.006 5.216
80 1.499 3.570 0.001 5.071
--------------------------------------------------
tot 61.81 110.36 5.01 177.18
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 807.547
User time (sec): 805.583
System time (sec): 1.964
Elapsed time (sec): 807.891
Maximum memory used (kb): 1608220.
Average memory used (kb): N/A
Minor page faults: 197430
Major page faults: 0
Voluntary context switches: 9961