iterations/neb0_image01_iter36_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:17:49
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 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.823- 48 1.67 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 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 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69
43 0.364 0.593 0.518- 11 1.62 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.597 0.742- 63 0.97 17 1.67
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.621 0.740- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.722- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.62
80 0.578 0.795 0.565- 79 1.62
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)
0.847830290 0.306661340 0.063435250
0.848043220 0.385032300 0.444737980
0.097690750 0.306686840 0.193192660
0.097973840 0.382921030 0.318094320
0.853433340 0.540658200 0.434806940
0.103415670 0.537175270 0.308918880
0.849319110 0.458009740 0.064923000
0.844259010 0.228855890 0.441949840
0.099150780 0.458182500 0.193105370
0.094284690 0.228207760 0.314249420
0.345526580 0.657280500 0.521098300
0.847735770 0.307308450 0.564252660
0.849067780 0.383023650 0.938962660
0.097830150 0.307381100 0.693083270
0.098933040 0.385288400 0.812095230
0.849431790 0.536821520 0.948674260
0.098401820 0.540548240 0.822634290
0.849742560 0.463892890 0.563023260
0.844204210 0.228108980 0.942715380
0.098642790 0.464113970 0.693334910
0.094217820 0.228868590 0.815012840
0.347628860 0.306613250 0.063451040
0.348366870 0.384883540 0.444424680
0.597737520 0.306553830 0.192983950
0.598445040 0.382762690 0.317781440
0.355637240 0.539076550 0.433142000
0.605159140 0.536918820 0.307366430
0.348729670 0.457869770 0.065553580
0.344413220 0.228766500 0.441904280
0.599601920 0.457930070 0.192439160
0.594349660 0.228096340 0.314042130
0.347906520 0.307209710 0.564256520
0.348457080 0.383017940 0.939222300
0.597836940 0.307396610 0.693274240
0.598744760 0.385222510 0.812625260
0.347166570 0.536534370 0.949928160
0.596597980 0.538919480 0.824567790
0.349085380 0.463461540 0.563810240
0.344061350 0.228060850 0.942802700
0.599598730 0.463656920 0.692739930
0.594120000 0.228861190 0.815145930
0.604215930 0.658050880 0.740946450
0.364023070 0.593383680 0.517976350
0.111446830 0.589535490 0.212956310
0.333409710 0.177636130 0.541587190
0.083219270 0.176554620 0.216021230
0.360953430 0.588581310 0.046091130
0.112220850 0.596522480 0.742028500
0.333175400 0.176435430 0.041096260
0.083411740 0.177862590 0.714967950
0.842736820 0.595767230 0.517385340
0.613597940 0.588804720 0.210505150
0.833364150 0.177783440 0.541785380
0.583393300 0.176408320 0.215908850
0.861969680 0.589158390 0.044413840
0.591504750 0.594035900 0.742708610
0.833419580 0.176506590 0.041073420
0.583342410 0.177885160 0.715029230
0.011686270 0.593059530 0.152613010
0.932658620 0.174518220 0.601968180
0.182238560 0.173093870 0.155851010
0.261295000 0.593138400 0.106043680
0.016304630 0.621394160 0.740126110
0.932333420 0.173157340 0.101388770
0.182757430 0.174532540 0.654873710
0.939871160 0.620849660 0.518338800
0.512434900 0.592828460 0.151393860
0.432625900 0.174364120 0.601810070
0.682327240 0.173001370 0.155644460
0.761963380 0.593194000 0.104718640
0.432214110 0.173012670 0.101271920
0.682702140 0.174607630 0.654913280
0.458207210 0.724883530 0.640082330
0.469462060 0.684085350 0.633674420
0.807991180 0.672223570 0.721516580
0.391321690 0.680052140 0.387638740
0.562026550 0.681123830 0.874827440
0.140391040 0.670696530 0.537339050
0.423129710 0.793399910 0.666570620
0.577916110 0.795465520 0.565402960
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)
0.84783029 0.30666134 0.06343525
0.84804322 0.38503230 0.44473798
0.09769075 0.30668684 0.19319266
0.09797384 0.38292103 0.31809432
0.85343334 0.54065820 0.43480694
0.10341567 0.53717527 0.30891888
0.84931911 0.45800974 0.06492300
0.84425901 0.22885589 0.44194984
0.09915078 0.45818250 0.19310537
0.09428469 0.22820776 0.31424942
0.34552658 0.65728050 0.52109830
0.84773577 0.30730845 0.56425266
0.84906778 0.38302365 0.93896266
0.09783015 0.30738110 0.69308327
0.09893304 0.38528840 0.81209523
0.84943179 0.53682152 0.94867426
0.09840182 0.54054824 0.82263429
0.84974256 0.46389289 0.56302326
0.84420421 0.22810898 0.94271538
0.09864279 0.46411397 0.69333491
0.09421782 0.22886859 0.81501284
0.34762886 0.30661325 0.06345104
0.34836687 0.38488354 0.44442468
0.59773752 0.30655383 0.19298395
0.59844504 0.38276269 0.31778144
0.35563724 0.53907655 0.43314200
0.60515914 0.53691882 0.30736643
0.34872967 0.45786977 0.06555358
0.34441322 0.22876650 0.44190428
0.59960192 0.45793007 0.19243916
0.59434966 0.22809634 0.31404213
0.34790652 0.30720971 0.56425652
0.34845708 0.38301794 0.93922230
0.59783694 0.30739661 0.69327424
0.59874476 0.38522251 0.81262526
0.34716657 0.53653437 0.94992816
0.59659798 0.53891948 0.82456779
0.34908538 0.46346154 0.56381024
0.34406135 0.22806085 0.94280270
0.59959873 0.46365692 0.69273993
0.59412000 0.22886119 0.81514593
0.60421593 0.65805088 0.74094645
0.36402307 0.59338368 0.51797635
0.11144683 0.58953549 0.21295631
0.33340971 0.17763613 0.54158719
0.08321927 0.17655462 0.21602123
0.36095343 0.58858131 0.04609113
0.11222085 0.59652248 0.74202850
0.33317540 0.17643543 0.04109626
0.08341174 0.17786259 0.71496795
0.84273682 0.59576723 0.51738534
0.61359794 0.58880472 0.21050515
0.83336415 0.17778344 0.54178538
0.58339330 0.17640832 0.21590885
0.86196968 0.58915839 0.04441384
0.59150475 0.59403590 0.74270861
0.83341958 0.17650659 0.04107342
0.58334241 0.17788516 0.71502923
0.01168627 0.59305953 0.15261301
0.93265862 0.17451822 0.60196818
0.18223856 0.17309387 0.15585101
0.26129500 0.59313840 0.10604368
0.01630463 0.62139416 0.74012611
0.93233342 0.17315734 0.10138877
0.18275743 0.17453254 0.65487371
0.93987116 0.62084966 0.51833880
0.51243490 0.59282846 0.15139386
0.43262590 0.17436412 0.60181007
0.68232724 0.17300137 0.15564446
0.76196338 0.59319400 0.10471864
0.43221411 0.17301267 0.10127192
0.68270214 0.17460763 0.65491328
0.45820721 0.72488353 0.64008233
0.46946206 0.68408535 0.63367442
0.80799118 0.67222357 0.72151658
0.39132169 0.68005214 0.38763874
0.56202655 0.68112383 0.87482744
0.14039104 0.67069653 0.53733905
0.42312971 0.79339991 0.66657062
0.57791611 0.79546552 0.56540296
position of ions in cartesian coordinates (Angst):
6.49700830 7.76656643 0.68746430
6.49864000 9.75140504 4.81974112
0.74861399 7.76721225 2.09367909
0.75078333 9.69793459 3.44727085
6.53994503 13.69281770 4.71211586
0.79248462 13.60460832 3.34783422
6.50841727 11.59964628 0.70358743
6.46964122 5.79605004 4.78952532
0.75980234 11.60402163 2.09273310
0.72251301 5.77963537 3.40560267
2.64780474 16.64641740 5.64727776
6.49628398 7.78295527 6.11495278
6.50649130 9.70053356 10.17578248
0.74968222 7.78479521 7.51112360
0.75813378 9.75789108 8.80088715
6.50928075 13.59564918 10.28102961
0.75406299 13.69003284 8.91510169
6.51166221 11.74864411 6.10162945
6.46922128 5.77713365 10.21645168
0.75590956 11.75424323 7.51385069
0.72200058 5.79637168 8.83250605
2.66391472 7.76534849 0.68763542
2.66957016 9.74763751 4.81634581
4.58052239 7.76384361 2.09141724
4.58594419 9.69392444 3.44388009
2.72528373 13.65276052 4.69407247
4.63739501 13.59811342 3.33100992
2.67235033 11.59610137 0.71042119
2.63927295 5.79378613 4.78903158
4.59480947 11.59762854 2.08551321
4.55456088 5.77681353 3.40335621
2.66604245 7.78045456 6.11499461
2.67026145 9.70038895 10.17859626
4.58128425 7.78518802 7.51319319
4.58824097 9.75622233 8.80663123
2.66037214 13.58837676 10.29461845
4.57178998 13.64878253 8.93605553
2.67507618 11.73771965 6.11015816
2.63657653 5.77591470 10.21739799
4.59478503 11.74266789 7.50740273
4.55280097 5.79618427 8.83394838
4.63016709 16.66592820 8.02982932
2.78954519 15.02815376 5.61344438
0.85402820 14.93069373 2.30786290
2.55495195 4.49884816 5.86932119
0.63771759 4.47145762 2.34107824
2.76602223 14.90652797 0.49950156
0.85995960 15.10764763 8.04155578
2.55315641 4.46843899 0.44537085
0.63919250 4.50458353 7.74829357
6.45797653 15.08852002 5.60703945
4.70206237 14.91218610 2.28129904
6.38615282 4.50257896 5.87146903
4.47060120 4.46775239 2.33986034
6.60535985 14.92114322 0.48132433
4.53276005 15.04467201 8.04892631
6.38657758 4.47024120 0.44512333
4.47021122 4.50515514 7.74895767
0.08955306 15.01994427 1.65390687
7.14705627 4.41988334 6.52368568
1.39651231 4.38380997 1.68899792
2.00232971 15.02194175 1.14922293
0.12494401 15.73755277 8.02093909
7.14456423 4.38541742 1.09877646
1.40048846 4.42024601 7.09703666
7.20232669 15.72376266 5.61737234
3.92683988 15.01409214 1.64069462
3.31525553 4.41598058 6.52197220
5.22874187 4.38146730 1.68675948
5.83900158 15.02334988 1.13486313
3.31209995 4.38175348 1.09751013
5.23161477 4.42214776 7.09746549
3.51128767 18.35854526 6.93673863
3.59753471 17.32528239 6.86729444
6.19171721 17.02486858 7.81926277
2.99873724 17.22313651 4.20094181
4.30686566 17.25027834 9.48073242
1.07583058 16.98619446 5.82328299
3.24248528 20.09380480 7.22379912
4.42862894 20.14611885 6.12741888
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2353
Maximum index for augmentation-charges 4213 (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) : 0.2088446E+04 (-0.1160626E+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 = 21720.52910717
-Hartree energ DENC = -35904.31792420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70177638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00311976
eigenvalues EBANDS = -537.55771635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.44571564 eV
energy without entropy = 2088.44259589 energy(sigma->0) = 2088.44467572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229662E+04 (-0.2142167E+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 = 21720.52910717
-Hartree energ DENC = -35904.31792420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70177638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00661652
eigenvalues EBANDS = -2767.22292144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21599269 eV
energy without entropy = -141.22260920 energy(sigma->0) = -141.21819819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3205828E+03 (-0.3170684E+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 = 21720.52910717
-Hartree energ DENC = -35904.31792420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70177638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00233312
eigenvalues EBANDS = -3087.79672806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.79874895 eV
energy without entropy = -461.79641583 energy(sigma->0) = -461.79797124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1344700E+02 (-0.1324310E+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 = 21720.52910717
-Hartree energ DENC = -35904.31792420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70177638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01108309
eigenvalues EBANDS = -3101.23497335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.24574421 eV
energy without entropy = -475.23466112 energy(sigma->0) = -475.24204985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4966316E+00 (-0.4955162E+00)
number of electron 325.9999965 magnetization
augmentation part 12.3798935 magnetization
Broyden mixing:
rms(total) = 0.43514E+01 rms(broyden)= 0.43483E+01
rms(prec ) = 0.45611E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -35904.31792420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70177638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00530365
eigenvalues EBANDS = -3101.73738440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.74237583 eV
energy without entropy = -475.73707217 energy(sigma->0) = -475.74060794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1676077E+02 (-0.2426945E+02)
number of electron 325.9999920 magnetization
augmentation part 7.8927167 magnetization
Broyden mixing:
rms(total) = 0.41027E+01 rms(broyden)= 0.41008E+01
rms(prec ) = 0.44951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36288.39397709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18795501
PAW double counting = 19954.86722489 -19286.56408336
entropy T*S EENTRO = 0.05151729
eigenvalues EBANDS = -2721.54122426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.98160615 eV
energy without entropy = -459.03312343 energy(sigma->0) = -458.99877858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1051469E+02 (-0.4191387E+01)
number of electron 325.9999969 magnetization
augmentation part 9.2272125 magnetization
Broyden mixing:
rms(total) = 0.18557E+01 rms(broyden)= 0.18524E+01
rms(prec ) = 0.19170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
1.1325 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36329.69889424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56454138
PAW double counting = 23613.00460609 -22942.62429561
entropy T*S EENTRO = -0.01711547
eigenvalues EBANDS = -2670.10673560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.46691208 eV
energy without entropy = -448.44979661 energy(sigma->0) = -448.46120692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.2571232E+01 (-0.6890982E+00)
number of electron 325.9999978 magnetization
augmentation part 9.5239211 magnetization
Broyden mixing:
rms(total) = 0.11524E+01 rms(broyden)= 0.11520E+01
rms(prec ) = 0.12539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
0.4761 0.8619 1.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36373.95469161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77134262
PAW double counting = 28918.61619623 -28248.79473041
entropy T*S EENTRO = -0.02299306
eigenvalues EBANDS = -2626.92178508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89567993 eV
energy without entropy = -445.87268687 energy(sigma->0) = -445.88801558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9544705E-01 (-0.1691657E+01)
number of electron 325.9999933 magnetization
augmentation part 8.9245093 magnetization
Broyden mixing:
rms(total) = 0.91512E+00 rms(broyden)= 0.90872E+00
rms(prec ) = 0.94915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
2.0842 0.9512 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36416.23038862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28572651
PAW double counting = 34502.46592207 -33833.79231036
entropy T*S EENTRO = 0.00395928
eigenvalues EBANDS = -2590.13501724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99112698 eV
energy without entropy = -445.99508626 energy(sigma->0) = -445.99244674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3670584E+00 (-0.1492608E+00)
number of electron 325.9999934 magnetization
augmentation part 8.8783779 magnetization
Broyden mixing:
rms(total) = 0.80405E+00 rms(broyden)= 0.80380E+00
rms(prec ) = 0.84540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0103
1.7735 0.4955 0.9689 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36419.28456850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85185044
PAW double counting = 35041.37009065 -34372.55016642
entropy T*S EENTRO = 0.00373714
eigenvalues EBANDS = -2587.42599327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62406858 eV
energy without entropy = -445.62780573 energy(sigma->0) = -445.62531430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.9672714E+00 (-0.1152398E+00)
number of electron 325.9999936 magnetization
augmentation part 8.9772813 magnetization
Broyden mixing:
rms(total) = 0.48357E+00 rms(broyden)= 0.48341E+00
rms(prec ) = 0.51989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.8641 1.8641 1.2008 0.8233 0.5269 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36410.85848470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.00734266
PAW double counting = 34138.69937611 -33469.11004472
entropy T*S EENTRO = 0.00328637
eigenvalues EBANDS = -2594.80925427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65679717 eV
energy without entropy = -444.66008354 energy(sigma->0) = -444.65789262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7776645E-01 (-0.5054731E+00)
number of electron 325.9999989 magnetization
augmentation part 9.6714191 magnetization
Broyden mixing:
rms(total) = 0.11831E+01 rms(broyden)= 0.11730E+01
rms(prec ) = 0.12945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
2.3597 1.1503 1.1503 0.7944 0.7944 0.4780 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36419.44978104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17150500
PAW double counting = 34122.07573548 -33452.16903844
entropy T*S EENTRO = -0.02669276
eigenvalues EBANDS = -2586.74727323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73456362 eV
energy without entropy = -444.70787086 energy(sigma->0) = -444.72566603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3098524E+00 (-0.8005449E+00)
number of electron 325.9999937 magnetization
augmentation part 9.0123074 magnetization
Broyden mixing:
rms(total) = 0.36706E+00 rms(broyden)= 0.34434E+00
rms(prec ) = 0.38319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
2.3830 1.2188 1.2188 0.7152 0.7152 0.4895 0.4895 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36420.15438426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04049844
PAW double counting = 34722.17570968 -34052.53298006
entropy T*S EENTRO = 0.01772415
eigenvalues EBANDS = -2586.38226052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42471118 eV
energy without entropy = -444.44243534 energy(sigma->0) = -444.43061924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1368137E-01 (-0.7597853E-02)
number of electron 325.9999939 magnetization
augmentation part 9.0301592 magnetization
Broyden mixing:
rms(total) = 0.25676E+00 rms(broyden)= 0.25616E+00
rms(prec ) = 0.28715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
2.3997 1.1779 1.1779 0.9331 0.9331 0.6807 0.6807 0.4740 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36422.89747214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98542565
PAW double counting = 34726.23619495 -34056.58235589
entropy T*S EENTRO = -0.00558602
eigenvalues EBANDS = -2583.58558048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43839255 eV
energy without entropy = -444.43280654 energy(sigma->0) = -444.43653055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5372535E-01 (-0.1604762E-02)
number of electron 325.9999948 magnetization
augmentation part 9.1388740 magnetization
Broyden mixing:
rms(total) = 0.45753E-01 rms(broyden)= 0.40509E-01
rms(prec ) = 0.45392E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.4246 1.4215 1.4215 1.0908 1.0908 0.7003 0.7003 0.5831 0.4699 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36427.28044131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05093034
PAW double counting = 34773.64935306 -34103.99226997
entropy T*S EENTRO = -0.02688782
eigenvalues EBANDS = -2579.19633288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38466720 eV
energy without entropy = -444.35777938 energy(sigma->0) = -444.37570459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1830900E-01 (-0.8584829E-03)
number of electron 325.9999947 magnetization
augmentation part 9.1302531 magnetization
Broyden mixing:
rms(total) = 0.53017E-01 rms(broyden)= 0.52997E-01
rms(prec ) = 0.59592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
2.5860 1.6038 1.6038 1.2089 0.9159 0.8320 0.8320 0.6806 0.6806 0.4719
0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36429.37294787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11908009
PAW double counting = 34819.38514228 -34149.74945491
entropy T*S EENTRO = -0.02653494
eigenvalues EBANDS = -2577.16924222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40297621 eV
energy without entropy = -444.37644126 energy(sigma->0) = -444.39413122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5595776E-02 (-0.4448496E-02)
number of electron 325.9999950 magnetization
augmentation part 9.1617076 magnetization
Broyden mixing:
rms(total) = 0.46252E-01 rms(broyden)= 0.45137E-01
rms(prec ) = 0.49667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.5954 2.5954 1.2401 1.2401 1.0850 1.0850 0.7513 0.7513 0.5788 0.5788
0.4701 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36434.36492501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24851818
PAW double counting = 34895.46193574 -34225.85632356
entropy T*S EENTRO = -0.01881387
eigenvalues EBANDS = -2572.28994483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40857198 eV
energy without entropy = -444.38975811 energy(sigma->0) = -444.40230069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5954937E-02 (-0.2274472E-03)
number of electron 325.9999951 magnetization
augmentation part 9.1736020 magnetization
Broyden mixing:
rms(total) = 0.67723E-01 rms(broyden)= 0.67562E-01
rms(prec ) = 0.75220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
2.6645 2.2967 1.2909 1.2909 1.1482 1.1482 0.7507 0.7507 0.6668 0.6049
0.6049 0.4719 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36436.17910946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26168224
PAW double counting = 34886.50241528 -34216.90281882
entropy T*S EENTRO = -0.01997683
eigenvalues EBANDS = -2570.48770071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41452692 eV
energy without entropy = -444.39455009 energy(sigma->0) = -444.40786798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4083857E-02 (-0.1045639E-03)
number of electron 325.9999950 magnetization
augmentation part 9.1577515 magnetization
Broyden mixing:
rms(total) = 0.27658E-01 rms(broyden)= 0.27482E-01
rms(prec ) = 0.31051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.6853 2.6853 1.2708 1.2708 1.0924 1.0924 1.1452 1.1452 0.7380 0.7380
0.6100 0.6100 0.4712 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36436.62370092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29114318
PAW double counting = 34898.44386087 -34228.85486808
entropy T*S EENTRO = -0.01898083
eigenvalues EBANDS = -2570.05887867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41044306 eV
energy without entropy = -444.39146224 energy(sigma->0) = -444.40411612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2584229E-02 (-0.3305614E-04)
number of electron 325.9999950 magnetization
augmentation part 9.1587365 magnetization
Broyden mixing:
rms(total) = 0.30890E-01 rms(broyden)= 0.30890E-01
rms(prec ) = 0.34851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
2.7016 2.5675 1.7027 1.7027 1.1545 1.1545 1.1129 0.9143 0.9143 0.7597
0.7597 0.6190 0.6190 0.4713 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36437.47959425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30344635
PAW double counting = 34893.11111731 -34223.52392248
entropy T*S EENTRO = -0.01891018
eigenvalues EBANDS = -2569.21614541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41302729 eV
energy without entropy = -444.39411711 energy(sigma->0) = -444.40672390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2802498E-03 (-0.3213511E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1492464 magnetization
Broyden mixing:
rms(total) = 0.10006E-01 rms(broyden)= 0.97277E-02
rms(prec ) = 0.11124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.8356 2.5127 1.9032 1.9032 1.2461 1.2461 0.8961 0.8961 0.8501 0.8501
0.7419 0.7419 0.6171 0.6171 0.4713 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36437.92921623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31534840
PAW double counting = 34886.82028273 -34217.23225745
entropy T*S EENTRO = -0.02023434
eigenvalues EBANDS = -2568.77821203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41330754 eV
energy without entropy = -444.39307320 energy(sigma->0) = -444.40656276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9918701E-03 (-0.1087181E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1476105 magnetization
Broyden mixing:
rms(total) = 0.69668E-02 rms(broyden)= 0.69206E-02
rms(prec ) = 0.78601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.9960 2.5422 1.9921 1.9921 1.2166 1.2166 1.0578 1.0578 1.0650 0.7369
0.7369 0.8175 0.8175 0.6176 0.6176 0.4713 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36438.01537288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31505469
PAW double counting = 34884.31407877 -34214.72456970
entropy T*S EENTRO = -0.02058054
eigenvalues EBANDS = -2568.69389113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41429941 eV
energy without entropy = -444.39371887 energy(sigma->0) = -444.40743923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8721212E-03 (-0.1616190E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1445618 magnetization
Broyden mixing:
rms(total) = 0.22013E-02 rms(broyden)= 0.19915E-02
rms(prec ) = 0.23297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
2.7907 2.2714 1.9597 1.9597 1.1236 1.1236 1.3065 1.0653 1.0653 0.9991
0.9991 0.7434 0.7434 0.7661 0.4713 0.6161 0.6161 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36438.37994758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31671167
PAW double counting = 34881.32505619 -34211.73658103
entropy T*S EENTRO = -0.02136951
eigenvalues EBANDS = -2568.33002265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41517153 eV
energy without entropy = -444.39380203 energy(sigma->0) = -444.40804836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4147364E-03 (-0.6397842E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1427144 magnetization
Broyden mixing:
rms(total) = 0.61673E-02 rms(broyden)= 0.61287E-02
rms(prec ) = 0.67817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.9302 2.9302 2.6834 1.8797 1.8797 1.2504 1.2504 1.0200 1.0200 0.9619
0.9619 0.7410 0.7410 0.7947 0.7947 0.6176 0.6176 0.4713 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36438.52533378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31724895
PAW double counting = 34881.11805807 -34211.52963409
entropy T*S EENTRO = -0.02192266
eigenvalues EBANDS = -2568.18498414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41558627 eV
energy without entropy = -444.39366361 energy(sigma->0) = -444.40827872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3645333E-03 (-0.5461790E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1434867 magnetization
Broyden mixing:
rms(total) = 0.41039E-02 rms(broyden)= 0.41035E-02
rms(prec ) = 0.45209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
5.1872 2.6555 2.3659 2.1158 2.1158 1.2137 1.2137 1.0512 1.0512 0.9942
0.9942 0.2985 0.7393 0.7393 0.9275 0.4713 0.8094 0.8094 0.6171 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36438.88425537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31909765
PAW double counting = 34880.89869538 -34211.30927043
entropy T*S EENTRO = -0.02177831
eigenvalues EBANDS = -2567.82942110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41595080 eV
energy without entropy = -444.39417249 energy(sigma->0) = -444.40869136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1481236E-03 (-0.3209782E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1448021 magnetization
Broyden mixing:
rms(total) = 0.13809E-02 rms(broyden)= 0.13523E-02
rms(prec ) = 0.14745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
5.6166 2.6043 2.6043 2.0974 2.0974 1.1073 1.1073 1.1654 1.1654 1.1131
1.1131 0.2985 0.9525 0.9525 0.7382 0.7382 0.4713 0.6174 0.6174 0.7953
0.7953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36439.10683274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32020062
PAW double counting = 34880.62807911 -34211.03788485
entropy T*S EENTRO = -0.02147782
eigenvalues EBANDS = -2567.60916462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41609892 eV
energy without entropy = -444.39462110 energy(sigma->0) = -444.40893965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5058101E-04 (-0.6813114E-06)
number of electron 325.9999948 magnetization
augmentation part 9.1449246 magnetization
Broyden mixing:
rms(total) = 0.90123E-03 rms(broyden)= 0.89778E-03
rms(prec ) = 0.99216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
6.3248 2.5117 2.5117 2.1862 2.1862 1.0964 1.0964 1.1705 1.1705 1.2552
1.2552 1.2668 0.2985 0.4713 0.7392 0.7392 0.8885 0.8885 0.6172 0.6172
0.7856 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36439.13834739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32017520
PAW double counting = 34880.73804966 -34211.14763839
entropy T*S EENTRO = -0.02144167
eigenvalues EBANDS = -2567.57792829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41614951 eV
energy without entropy = -444.39470784 energy(sigma->0) = -444.40900228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2734906E-04 (-0.2396244E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1450648 magnetization
Broyden mixing:
rms(total) = 0.45989E-03 rms(broyden)= 0.45695E-03
rms(prec ) = 0.51781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
6.7625 2.7559 2.4805 2.2792 2.2792 1.4824 1.1028 1.1028 1.1791 1.1791
1.3126 1.3126 0.9851 0.9851 0.2985 0.7390 0.7390 0.4713 0.6173 0.6173
0.9414 0.7860 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36439.17104549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32007530
PAW double counting = 34880.78156575 -34211.19100883
entropy T*S EENTRO = -0.02139640
eigenvalues EBANDS = -2567.54534856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41617685 eV
energy without entropy = -444.39478045 energy(sigma->0) = -444.40904472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2229283E-04 (-0.1749702E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1452828 magnetization
Broyden mixing:
rms(total) = 0.21759E-03 rms(broyden)= 0.20497E-03
rms(prec ) = 0.23163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
6.9676 2.5650 2.5650 2.3361 2.3361 1.6710 1.6710 1.1936 1.1936 1.1027
1.1027 1.0695 1.0695 1.1083 0.2985 0.7389 0.7389 0.8956 0.8956 0.4713
0.6173 0.6173 0.7882 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36439.20157947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32000187
PAW double counting = 34881.37079780 -34211.78019524
entropy T*S EENTRO = -0.02132774
eigenvalues EBANDS = -2567.51487775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41619915 eV
energy without entropy = -444.39487140 energy(sigma->0) = -444.40908990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1041517E-04 (-0.1198576E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1453606 magnetization
Broyden mixing:
rms(total) = 0.42353E-03 rms(broyden)= 0.42200E-03
rms(prec ) = 0.46616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
7.0801 2.7681 2.5601 2.5601 2.1973 1.8224 1.8224 1.2000 1.2000 1.0940
1.0940 1.1256 1.1256 0.2985 0.9382 0.9382 0.9829 0.9829 0.7390 0.7390
0.4713 0.6173 0.6173 0.7813 0.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36439.21637636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31998593
PAW double counting = 34881.52077857 -34211.93022462
entropy T*S EENTRO = -0.02130343
eigenvalues EBANDS = -2567.50005103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41620956 eV
energy without entropy = -444.39490613 energy(sigma->0) = -444.40910842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.6715756E-05 (-0.4581844E-07)
number of electron 325.9999949 magnetization
augmentation part 9.1453606 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21720.52910717
-Hartree energ DENC = -36439.22200948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31990162
PAW double counting = 34881.53102601 -34211.94060158
entropy T*S EENTRO = -0.02132236
eigenvalues EBANDS = -2567.49419187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41621628 eV
energy without entropy = -444.39489392 energy(sigma->0) = -444.40910883
--------------------------------------------------------------------------------------------------------
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 -89.5705 2 -89.6208 3 -89.5716 4 -89.5840 5 -89.7101
6 -89.7341 7 -89.4472 8 -89.9166 9 -89.4524 10 -89.9088
11 -90.5459 12 -89.5455 13 -89.5852 14 -89.5476 15 -89.6258
16 -89.7142 17 -89.7210 18 -89.5592 19 -89.9072 20 -89.5660
21 -89.9171 22 -89.5694 23 -89.6287 24 -89.5701 25 -89.5833
26 -89.8626 27 -89.6862 28 -89.4270 29 -89.9186 30 -89.4314
31 -89.9086 32 -89.5486 33 -89.5841 34 -89.5498 35 -89.6315
36 -89.6731 37 -89.8490 38 -89.5902 39 -89.9078 40 -89.5889
41 -89.9169 42 -90.5239 43 -76.5627 44 -76.5766 45 -76.7106
46 -76.7152 47 -76.5096 48 -76.2949 49 -76.7155 50 -76.7122
51 -76.2955 52 -76.5244 53 -76.7086 54 -76.7125 55 -76.5383
56 -76.5430 57 -76.7138 58 -76.7095 59 -39.7911 60 -40.0160
61 -40.0492 62 -39.7360 63 -40.3144 64 -40.0460 65 -40.0208
66 -40.1891 67 -39.7061 68 -40.0204 69 -40.0462 70 -39.7012
71 -40.0489 72 -40.0166 73 -38.6700 74 -68.4486 75 -80.8962
76 -80.5933 77 -80.5908 78 -80.9759 79 -80.0641 80 -79.8286
E-fermi : -0.5232 XC(G=0): -5.5661 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2584 2.00000
2 -25.1994 2.00000
3 -24.6390 2.00000
4 -24.6114 2.00000
5 -24.3108 2.00000
6 -21.4512 2.00000
7 -21.4080 2.00000
8 -21.3411 2.00000
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10 -20.9192 2.00000
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14 -20.7737 2.00000
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16 -20.7048 2.00000
17 -20.6117 2.00000
18 -20.5795 2.00000
19 -20.5401 2.00000
20 -20.4779 2.00000
21 -20.4168 2.00000
22 -20.1984 2.00000
23 -16.4965 2.00000
24 -12.0966 2.00000
25 -11.4316 2.00000
26 -11.1089 2.00000
27 -11.0202 2.00000
28 -10.7280 2.00000
29 -10.7122 2.00000
30 -10.4719 2.00000
31 -10.4082 2.00000
32 -10.2097 2.00000
33 -10.1824 2.00000
34 -10.0731 2.00000
35 -10.0569 2.00000
36 -9.9693 2.00000
37 -9.9661 2.00000
38 -9.8266 2.00000
39 -9.7917 2.00000
40 -9.7763 2.00000
41 -9.4981 2.00000
42 -9.4590 2.00000
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44 -9.3648 2.00000
45 -9.2260 2.00000
46 -9.1199 2.00000
47 -9.0541 2.00000
48 -8.8948 2.00000
49 -8.8225 2.00000
50 -8.6706 2.00000
51 -8.6095 2.00000
52 -8.4794 2.00000
53 -8.4261 2.00000
54 -8.2310 2.00000
55 -8.1368 2.00000
56 -8.0292 2.00000
57 -7.9086 2.00000
58 -7.7529 2.00000
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60 -7.5424 2.00000
61 -7.4662 2.00000
62 -7.4292 2.00000
63 -7.3649 2.00000
64 -7.3436 2.00000
65 -7.1147 2.00000
66 -7.0536 2.00000
67 -6.9794 2.00000
68 -6.8786 2.00000
69 -6.8680 2.00000
70 -6.7774 2.00000
71 -6.7186 2.00000
72 -6.6888 2.00000
73 -6.6535 2.00000
74 -6.5779 2.00000
75 -6.5711 2.00000
76 -6.5094 2.00000
77 -6.4329 2.00000
78 -6.3338 2.00000
79 -6.1580 2.00000
80 -6.0865 2.00000
81 -6.0252 2.00000
82 -5.9209 2.00000
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84 -5.7656 2.00000
85 -5.6051 2.00000
86 -5.5656 2.00000
87 -5.5097 2.00000
88 -5.4823 2.00000
89 -5.4399 2.00000
90 -5.4252 2.00000
91 -5.3105 2.00000
92 -5.2217 2.00000
93 -5.1987 2.00000
94 -5.1441 2.00000
95 -5.0461 2.00000
96 -4.9176 2.00000
97 -4.9025 2.00000
98 -4.8212 2.00000
99 -4.7584 2.00000
100 -4.7384 2.00000
101 -4.7371 2.00000
102 -4.7254 2.00000
103 -4.5754 2.00000
104 -4.5447 2.00000
105 -4.4935 2.00000
106 -4.4410 2.00000
107 -4.4309 2.00000
108 -4.4137 2.00000
109 -4.3964 2.00000
110 -4.3904 2.00000
111 -4.3677 2.00000
112 -4.3224 2.00000
113 -4.2938 2.00000
114 -4.2760 2.00000
115 -4.2338 2.00000
116 -4.1780 2.00000
117 -4.1508 2.00000
118 -4.1397 2.00000
119 -4.0744 2.00000
120 -3.9580 2.00000
121 -3.9230 2.00000
122 -3.8971 2.00000
123 -3.8317 2.00000
124 -3.8289 2.00000
125 -3.7475 2.00000
126 -3.5231 2.00000
127 -3.4754 2.00000
128 -3.4572 2.00000
129 -3.4480 2.00000
130 -3.3610 2.00000
131 -3.2988 2.00000
132 -3.2674 2.00000
133 -3.2156 2.00000
134 -3.1991 2.00000
135 -3.1839 2.00000
136 -2.9316 2.00000
137 -2.8930 2.00000
138 -2.5767 2.00000
139 -2.4118 2.00000
140 -2.3835 2.00000
141 -2.3543 2.00000
142 -2.2992 2.00000
143 -2.2032 2.00000
144 -2.1819 2.00000
145 -2.0788 2.00000
146 -2.0689 2.00000
147 -2.0531 2.00000
148 -2.0291 2.00000
149 -1.9876 2.00000
150 -1.9787 2.00000
151 -1.9556 2.00000
152 -1.9005 2.00000
153 -1.8478 2.00000
154 -1.8256 2.00000
155 -1.6975 2.00000
156 -1.6810 2.00000
157 -1.5385 2.00000
158 -1.5268 2.00000
159 -1.4035 2.00000
160 -1.1885 2.00003
161 -1.0023 2.00365
162 -0.7326 2.05870
163 -0.4475 0.40700
164 -0.4140 0.21145
165 0.5670 -0.00000
166 0.8909 -0.00000
167 0.8962 -0.00000
168 0.9585 -0.00000
169 0.9656 -0.00000
170 0.9707 -0.00000
171 1.1392 -0.00000
172 1.1668 -0.00000
173 1.1925 -0.00000
174 1.2557 -0.00000
175 1.3046 -0.00000
176 1.4676 -0.00000
177 1.4827 -0.00000
178 1.6316 -0.00000
179 1.7797 -0.00000
180 1.8200 -0.00000
181 1.9493 -0.00000
182 1.9531 -0.00000
183 2.3241 -0.00000
184 2.3297 -0.00000
185 2.4075 -0.00000
186 2.4808 -0.00000
187 2.4912 -0.00000
188 2.5243 -0.00000
189 2.6507 -0.00000
190 2.7027 -0.00000
191 2.7125 -0.00000
192 2.7432 -0.00000
193 2.7764 -0.00000
194 2.7854 -0.00000
195 2.7989 -0.00000
196 3.0693 -0.00000
197 3.0778 -0.00000
198 3.1455 -0.00000
199 3.2360 -0.00000
200 3.4213 -0.00000
201 3.4257 -0.00000
202 3.4333 -0.00000
203 3.4622 -0.00000
204 3.4657 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2560 2.00000
2 -25.2005 2.00000
3 -24.6385 2.00000
4 -24.6109 2.00000
5 -24.3100 2.00000
6 -21.2937 2.00000
7 -21.2920 2.00000
8 -21.2607 2.00000
9 -21.2590 2.00000
10 -21.1773 2.00000
11 -21.1598 2.00000
12 -20.9619 2.00000
13 -20.6935 2.00000
14 -20.6352 2.00000
15 -20.5990 2.00000
16 -20.5969 2.00000
17 -20.5707 2.00000
18 -20.5588 2.00000
19 -20.5566 2.00000
20 -20.5381 2.00000
21 -20.3729 2.00000
22 -20.3389 2.00000
23 -16.4961 2.00000
24 -11.5732 2.00000
25 -11.5601 2.00000
26 -10.9843 2.00000
27 -10.9322 2.00000
28 -10.7726 2.00000
29 -10.6771 2.00000
30 -10.5704 2.00000
31 -10.5533 2.00000
32 -10.5301 2.00000
33 -10.3939 2.00000
34 -10.3309 2.00000
35 -10.2536 2.00000
36 -10.1169 2.00000
37 -10.0516 2.00000
38 -10.0179 2.00000
39 -9.9823 2.00000
40 -9.5891 2.00000
41 -9.5605 2.00000
42 -9.4181 2.00000
43 -9.3615 2.00000
44 -9.2907 2.00000
45 -9.2308 2.00000
46 -9.1295 2.00000
47 -9.1269 2.00000
48 -9.0837 2.00000
49 -9.0480 2.00000
50 -8.5766 2.00000
51 -8.4516 2.00000
52 -8.3938 2.00000
53 -8.1911 2.00000
54 -8.1873 2.00000
55 -8.1084 2.00000
56 -8.0409 2.00000
57 -7.9760 2.00000
58 -7.8095 2.00000
59 -7.6012 2.00000
60 -7.3614 2.00000
61 -7.3163 2.00000
62 -7.2656 2.00000
63 -7.2582 2.00000
64 -7.1698 2.00000
65 -7.1400 2.00000
66 -7.1184 2.00000
67 -6.9983 2.00000
68 -6.9001 2.00000
69 -6.8756 2.00000
70 -6.6863 2.00000
71 -6.6095 2.00000
72 -6.5058 2.00000
73 -6.4138 2.00000
74 -6.3904 2.00000
75 -6.2839 2.00000
76 -6.1426 2.00000
77 -5.9601 2.00000
78 -5.8329 2.00000
79 -5.7997 2.00000
80 -5.7839 2.00000
81 -5.7388 2.00000
82 -5.7189 2.00000
83 -5.6410 2.00000
84 -5.6277 2.00000
85 -5.5900 2.00000
86 -5.4993 2.00000
87 -5.4247 2.00000
88 -5.4033 2.00000
89 -5.2453 2.00000
90 -5.2037 2.00000
91 -5.1924 2.00000
92 -5.1731 2.00000
93 -5.1116 2.00000
94 -5.1006 2.00000
95 -5.0909 2.00000
96 -4.9604 2.00000
97 -4.9391 2.00000
98 -4.9216 2.00000
99 -4.8885 2.00000
100 -4.8348 2.00000
101 -4.7679 2.00000
102 -4.7457 2.00000
103 -4.7223 2.00000
104 -4.6851 2.00000
105 -4.6547 2.00000
106 -4.6252 2.00000
107 -4.5573 2.00000
108 -4.4948 2.00000
109 -4.4304 2.00000
110 -4.4041 2.00000
111 -4.3671 2.00000
112 -4.3447 2.00000
113 -4.3057 2.00000
114 -4.2942 2.00000
115 -4.2608 2.00000
116 -4.2336 2.00000
117 -4.1976 2.00000
118 -4.0983 2.00000
119 -4.0775 2.00000
120 -4.0341 2.00000
121 -3.9692 2.00000
122 -3.9488 2.00000
123 -3.8473 2.00000
124 -3.8014 2.00000
125 -3.7202 2.00000
126 -3.6880 2.00000
127 -3.6433 2.00000
128 -3.6315 2.00000
129 -3.5700 2.00000
130 -3.5548 2.00000
131 -3.4370 2.00000
132 -3.3910 2.00000
133 -3.2266 2.00000
134 -3.1916 2.00000
135 -3.1023 2.00000
136 -3.0765 2.00000
137 -3.0042 2.00000
138 -3.0024 2.00000
139 -2.8453 2.00000
140 -2.8281 2.00000
141 -2.8185 2.00000
142 -2.7721 2.00000
143 -2.6635 2.00000
144 -2.6144 2.00000
145 -2.5706 2.00000
146 -2.4616 2.00000
147 -2.3930 2.00000
148 -2.3532 2.00000
149 -2.1656 2.00000
150 -2.0692 2.00000
151 -2.0656 2.00000
152 -1.9692 2.00000
153 -1.9535 2.00000
154 -1.9207 2.00000
155 -1.9080 2.00000
156 -1.7799 2.00000
157 -1.7718 2.00000
158 -1.6880 2.00000
159 -1.6630 2.00000
160 -1.6061 2.00000
161 -1.5926 2.00000
162 -1.4520 2.00000
163 -1.4439 2.00000
164 -0.4462 0.39850
165 0.6313 -0.00000
166 0.6364 -0.00000
167 1.1054 -0.00000
168 1.1070 -0.00000
169 1.8034 -0.00000
170 1.8109 -0.00000
171 1.8669 -0.00000
172 1.8752 -0.00000
173 1.8942 -0.00000
174 1.9001 -0.00000
175 2.0530 -0.00000
176 2.0570 -0.00000
177 2.2498 -0.00000
178 2.2594 -0.00000
179 2.4427 -0.00000
180 2.4523 -0.00000
181 2.5212 -0.00000
182 2.5271 -0.00000
183 2.6210 -0.00000
184 2.6338 -0.00000
185 2.6451 -0.00000
186 2.6577 -0.00000
187 2.6600 -0.00000
188 2.6703 -0.00000
189 2.8612 -0.00000
190 2.8628 -0.00000
191 2.8950 -0.00000
192 2.9021 -0.00000
193 3.0737 -0.00000
194 3.0914 -0.00000
195 3.5973 -0.00000
196 3.6018 -0.00000
197 3.6674 -0.00000
198 3.6816 -0.00000
199 3.7497 -0.00000
200 3.7525 -0.00000
201 3.7659 -0.00000
202 3.7721 -0.00000
203 3.8810 -0.00000
204 3.9005 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2578 2.00000
2 -25.1988 2.00000
3 -24.6387 2.00000
4 -24.6112 2.00000
5 -24.3106 2.00000
6 -21.4344 2.00000
7 -21.4257 2.00000
8 -21.3406 2.00000
9 -20.9615 2.00000
10 -20.9188 2.00000
11 -20.9182 2.00000
12 -20.9145 2.00000
13 -20.9143 2.00000
14 -20.7736 2.00000
15 -20.7399 2.00000
16 -20.7091 2.00000
17 -20.6120 2.00000
18 -20.5783 2.00000
19 -20.5347 2.00000
20 -20.4560 2.00000
21 -20.4370 2.00000
22 -20.1997 2.00000
23 -16.4965 2.00000
24 -11.8466 2.00000
25 -11.8180 2.00000
26 -11.2180 2.00000
27 -11.1911 2.00000
28 -10.6252 2.00000
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30 -10.2893 2.00000
31 -10.1816 2.00000
32 -10.0724 2.00000
33 -10.0682 2.00000
34 -10.0085 2.00000
35 -9.9630 2.00000
36 -9.9060 2.00000
37 -9.8861 2.00000
38 -9.8631 2.00000
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58 -7.9573 2.00000
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60 -7.4850 2.00000
61 -7.4696 2.00000
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63 -7.2327 2.00000
64 -7.1115 2.00000
65 -7.0322 2.00000
66 -7.0206 2.00000
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68 -6.7759 2.00000
69 -6.7052 2.00000
70 -6.6846 2.00000
71 -6.6355 2.00000
72 -6.5879 2.00000
73 -6.5816 2.00000
74 -6.5689 2.00000
75 -6.5530 2.00000
76 -6.5255 2.00000
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80 -6.1310 2.00000
81 -6.0095 2.00000
82 -5.9003 2.00000
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84 -5.8238 2.00000
85 -5.7953 2.00000
86 -5.5456 2.00000
87 -5.5324 2.00000
88 -5.4915 2.00000
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90 -5.2669 2.00000
91 -5.1968 2.00000
92 -5.1763 2.00000
93 -5.1596 2.00000
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95 -5.1492 2.00000
96 -5.1298 2.00000
97 -5.0825 2.00000
98 -4.9878 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27729.59677-33109.41909 27100.28586 48.35406 -44.27556 -157.81976
Hartree 32141.21259-26842.37239 31140.31887 43.95283 -47.37281 -98.22227
E(xc) -1327.81405 -1329.46196 -1327.28160 0.03636 0.03970 -0.21621
Local -64112.43100 55672.32816-62473.73315 -102.45554 92.83609 230.75643
n-local 898.54835 906.64354 907.66716 -1.40823 0.21324 -0.15463
augment -27.58587 -17.15054 -25.00430 0.44605 0.12187 5.50871
Kinetic 4551.12344 4556.25379 4512.95967 10.41352 -1.68859 18.64604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7931152 -18.6218277 -20.2308352 -0.6609621 -0.1260700 -1.5017021
in kB -2.1276756 -14.1853112 -15.4109842 -0.5034927 -0.0960347 -1.1439323
external PRESSURE = -10.5746570 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
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length of vectors
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0.258E+02 0.616E+03 0.504E+02 -.494E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.613E+01 -.599E-04 0.108E-02 -.125E-03
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.653E+01 -.415E-04 0.639E-03 -.210E-03
-.473E+02 -.451E+03 0.730E+01 0.698E+02 0.471E+03 -.137E+02 -.225E+02 -.208E+02 0.639E+01 -.122E-03 -.235E-02 -.282E-03
0.694E+01 -.204E+03 -.138E+02 -.994E+01 0.197E+03 -.321E+01 0.300E+01 0.643E+01 0.170E+02 -.546E-04 -.249E-02 0.149E-03
0.260E+02 0.619E+03 0.505E+02 -.498E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.649E+01 -.382E-04 0.546E-03 0.415E-04
0.259E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.606E+01 -.613E-04 0.974E-03 0.285E-03
0.403E+02 -.852E+02 0.315E+02 -.454E+02 0.860E+02 -.360E+02 0.513E+01 -.843E+00 0.452E+01 -.188E-04 -.375E-03 -.781E-05
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 -.377E-04 0.188E-03 -.245E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 -.227E-04 0.103E-03 -.570E-05
0.421E+02 -.851E+02 -.289E+02 -.472E+02 0.861E+02 0.333E+02 0.512E+01 -.103E+01 -.449E+01 0.406E-04 -.367E-03 -.425E-04
0.454E+02 -.118E+03 -.169E+02 -.521E+02 0.124E+03 0.165E+02 0.626E+01 -.568E+01 0.327E+00 -.705E-04 -.383E-03 0.341E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.827E+00 -.470E+01 -.652E-05 0.973E-04 -.134E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.177E-04 0.182E-03 0.405E-04
-.429E+02 -.115E+03 0.174E+02 0.489E+02 0.121E+03 -.171E+02 -.603E+01 -.546E+01 -.240E+00 0.496E-04 -.404E-03 -.211E-04
0.381E+02 -.818E+02 0.300E+02 -.432E+02 0.828E+02 -.344E+02 0.517E+01 -.932E+00 0.439E+01 -.339E-04 -.354E-03 -.231E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 -.346E-04 0.186E-03 -.219E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 -.166E-04 0.102E-03 -.109E-04
0.348E+02 -.845E+02 -.329E+02 -.398E+02 0.855E+02 0.374E+02 0.505E+01 -.923E+00 -.443E+01 -.443E-04 -.364E-03 -.336E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 -.225E-04 0.964E-04 -.276E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.465E+01 -.396E-04 0.182E-03 0.566E-04
0.102E+02 -.141E+03 -.803E+01 -.108E+02 0.147E+03 0.849E+01 0.548E+00 -.675E+01 -.447E+00 -.512E-04 -.863E-03 0.655E-04
0.673E+01 -.487E+03 -.593E+01 -.621E+01 0.484E+03 0.554E+01 -.542E+00 0.310E+01 0.395E+00 -.465E-04 -.293E-02 0.113E-03
-.206E+03 -.745E+03 -.523E+02 0.248E+03 0.758E+03 0.457E+02 -.411E+02 -.130E+02 0.650E+01 0.267E-04 -.315E-02 0.391E-03
-.529E+02 -.772E+03 0.323E+03 0.638E+02 0.790E+03 -.366E+03 -.109E+02 -.182E+02 0.430E+02 -.929E-04 -.294E-02 -.466E-03
0.510E+02 -.778E+03 -.325E+03 -.610E+02 0.796E+03 0.368E+03 0.100E+02 -.182E+02 -.431E+02 0.147E-03 -.273E-02 0.435E-03
0.203E+03 -.745E+03 0.565E+02 -.244E+03 0.757E+03 -.509E+02 0.409E+02 -.126E+02 -.561E+01 0.124E-04 -.323E-02 -.171E-03
0.197E+03 -.700E+03 -.193E+03 -.209E+03 0.706E+03 0.205E+03 0.124E+02 -.561E+01 -.116E+02 -.390E-02 -.190E-03 0.425E-02
-.208E+03 -.680E+03 0.210E+03 0.221E+03 0.683E+03 -.222E+03 -.126E+02 -.280E+01 0.117E+02 0.350E-02 0.141E-03 -.342E-02
-----------------------------------------------------------------------------------------------
-.745E+02 -.142E+01 0.903E+00 -.568E-13 0.296E-11 -.142E-12 0.744E+02 0.141E+01 -.926E+00 -.112E-02 -.269E-01 0.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49701 7.76657 0.68746 0.001965 0.000010 -0.000594
6.49864 9.75141 4.81974 0.002404 0.001940 0.006214
0.74861 7.76721 2.09368 0.000927 0.001957 0.002374
0.75078 9.69793 3.44727 0.000811 0.008279 -0.001971
6.53995 13.69282 4.71212 0.005540 0.030166 0.025131
0.79248 13.60461 3.34783 -0.018179 -0.003142 -0.022335
6.50842 11.59965 0.70359 0.006648 0.014826 -0.008128
6.46964 5.79605 4.78953 0.000136 -0.001768 0.004911
0.75980 11.60402 2.09273 -0.002793 0.007068 0.003607
0.72251 5.77964 3.40560 0.001398 -0.001960 -0.004417
2.64780 16.64642 5.64728 0.019775 -0.011032 0.028351
6.49628 7.78296 6.11495 0.000309 0.002264 -0.001905
6.50649 9.70053 10.17578 -0.000387 0.007623 0.005923
0.74968 7.78480 7.51112 0.002671 0.005764 0.001695
0.75813 9.75789 8.80089 0.001104 0.006125 -0.006457
6.50928 13.59565 10.28103 0.008578 0.005384 0.027705
0.75406 13.69003 8.91510 0.004422 0.210054 -0.119078
6.51166 11.74864 6.10163 -0.001164 -0.001465 0.010670
6.46922 5.77713 10.21645 0.000322 -0.001884 0.004340
0.75591 11.75424 7.51385 0.000886 -0.018575 -0.023630
0.72200 5.79637 8.83251 0.000680 -0.001526 -0.005126
2.66391 7.76535 0.68764 0.002466 0.001106 0.003279
2.66957 9.74764 4.81635 -0.005670 0.007764 0.010595
4.58052 7.76384 2.09142 -0.000869 0.001680 0.002841
4.58594 9.69392 3.44388 -0.002417 0.010431 -0.004742
2.72528 13.65276 4.69407 -0.010216 0.012923 0.011360
4.63740 13.59811 3.33101 0.021096 -0.009368 -0.028402
2.67235 11.59610 0.71042 -0.006394 -0.000880 0.004913
2.63927 5.79379 4.78903 0.000593 0.001465 0.006013
4.59481 11.59763 2.08551 0.007342 0.005589 -0.008587
4.55456 5.77681 3.40336 0.000113 -0.002785 -0.003073
2.66604 7.78045 6.11499 0.002864 0.008569 -0.005480
2.67026 9.70039 10.17860 0.000845 0.000710 0.003556
4.58128 7.78519 7.51319 0.000532 0.001422 0.003507
4.58824 9.75622 8.80663 -0.000893 -0.005472 -0.004074
2.66037 13.58838 10.29462 0.019038 0.005040 0.030214
4.57179 13.64878 8.93606 0.015945 0.029427 -0.013450
2.67508 11.73772 6.11016 0.000149 -0.021892 0.011420
2.63658 5.77591 10.21740 0.000741 -0.002039 0.003668
4.59479 11.74267 7.50740 -0.004469 -0.021320 -0.013188
4.55280 5.79618 8.83395 0.002144 -0.000523 -0.006808
4.63017 16.66593 8.02983 0.011336 0.000497 0.003579
2.78955 15.02815 5.61344 -0.040959 -0.075724 -0.010859
0.85403 14.93069 2.30786 0.001207 -0.000248 0.008254
2.55495 4.49885 5.86932 0.002762 0.001705 -0.002242
0.63772 4.47146 2.34108 0.002410 -0.000212 0.001366
2.76602 14.90653 0.49950 -0.005910 -0.007476 -0.009594
0.85996 15.10765 8.04156 0.337715 -0.527632 0.137251
2.55316 4.46844 0.44537 0.001978 -0.000241 -0.002200
0.63919 4.50458 7.74829 0.002367 -0.000470 0.001936
6.45798 15.08852 5.60704 -0.021256 -0.042531 -0.019955
4.70206 14.91219 2.28130 -0.001032 0.003046 0.010326
6.38615 4.50258 5.87147 0.002008 -0.001064 -0.002239
4.47060 4.46775 2.33986 0.001497 0.000272 0.002438
6.60536 14.92114 0.48132 -0.004255 0.001752 -0.011451
4.53276 15.04467 8.04893 0.006043 -0.083659 0.028113
6.38658 4.47024 0.44512 0.001768 -0.000600 -0.002522
4.47021 4.50516 7.74896 0.002404 -0.000560 0.002046
0.08955 15.01994 1.65391 -0.001286 -0.004328 0.006297
7.14706 4.41988 6.52369 0.001524 0.000176 -0.001688
1.39651 4.38381 1.68900 0.001261 0.000886 -0.000558
2.00233 15.02194 1.14922 0.000196 0.003599 0.005037
0.12494 15.73755 8.02094 -0.389710 0.304993 0.008179
7.14456 4.38542 1.09878 0.001517 0.000970 -0.001296
1.40049 4.42025 7.09704 0.001893 0.000049 -0.000264
7.20233 15.72376 5.61737 0.011036 0.015697 -0.010785
3.92684 15.01409 1.64069 -0.001536 0.000410 0.006910
3.31526 4.41598 6.52197 0.002219 0.001999 -0.001067
5.22874 4.38147 1.68676 0.001388 0.001988 0.001158
5.83900 15.02335 1.13486 0.000257 -0.000985 -0.004015
3.31210 4.38175 1.09751 0.001467 0.001379 -0.000129
5.23161 4.42215 7.09747 0.001742 0.000054 0.000559
3.51129 18.35855 6.93674 -0.013522 0.064232 0.012340
3.59753 17.32528 6.86729 -0.018192 -0.059680 0.006798
6.19172 17.02487 7.81926 -0.044415 -0.005911 -0.007620
2.99874 17.22314 4.20094 -0.003375 0.037368 -0.014786
4.30687 17.25028 9.48073 0.004826 0.000914 0.005446
1.07583 16.98619 5.82328 0.028100 -0.014348 -0.048810
3.24249 20.09380 7.22380 -0.042476 0.021903 0.035751
4.42863 20.14612 6.12742 0.078009 0.079824 -0.062547
-----------------------------------------------------------------------------------
total drift: -0.036611 -0.038637 -0.021901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4162162785 eV
energy without entropy= -444.3948939187 energy(sigma->0) = -444.40910883
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.787
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.704 0.922 0.159 1.785
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.717
26 0.704 0.919 0.165 1.787
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.930 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.486 2.068
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
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 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.218
57 1.247 2.931 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 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.150
74 0.959 2.265 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.504 3.556 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.39 5.00 177.22
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 810.417
User time (sec): 808.649
System time (sec): 1.768
Elapsed time (sec): 810.461
Maximum memory used (kb): 1586640.
Average memory used (kb): N/A
Minor page faults: 176980
Major page faults: 0
Voluntary context switches: 9082