./iterations/neb0_image06_iter18_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.07.01 01:20:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 35 1.66 39 1.66 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.597 0.618- 39 1.62 99 1.63 51 1.64 94 1.69
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 0.652- 97 1.65 92 1.66 82 1.67 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.217 0.651- 78 1.63 95 1.63 96 1.66 76 1.68
31 0.575 0.516 0.714- 100 1.70 95 1.73 92 1.75 101 1.98 94 2.11
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.442 0.596- 10 1.62 7 1.66
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.563- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.926 0.540 0.679- 29 1.67 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.578 0.655- 24 1.66 31 1.75
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.619 0.682- 117 0.95 10 1.69 31 2.11
95 0.560 0.345 0.695- 30 1.63 31 1.73
96 0.542 0.271 0.584- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.165 0.647 0.625- 114 0.98 10 1.63
100 0.694 0.479 0.765- 115 0.98 31 1.70
101 0.464 0.616 0.772- 116 0.98 31 1.98
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.229 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.117 0.614 0.659- 99 0.98
115 0.784 0.524 0.769- 100 0.98
116 0.507 0.599 0.809- 101 0.98
117 0.381 0.659 0.718- 94 0.95
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.302925350 0.088386830 0.608961970
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343027120 0.348438580 0.537116480
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323490370 0.596605940 0.617678790
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342671950 0.839870590 0.539019260
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813727050 0.121807180 0.616772200
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834863320 0.353185030 0.536093150
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.815620120 0.655929070 0.651694210
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838187250 0.856083600 0.544866550
0.964605000 0.387397520 0.650746300
0.543133340 0.216655650 0.650865370
0.574758630 0.515986520 0.714225660
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303148880 0.187455500 0.552398280
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357222680 0.441679790 0.596337740
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195427220 0.406781100 0.513934190
0.263719420 0.072158670 0.356370560
0.151160550 0.072155800 0.637323020
0.010392970 0.146599630 0.336202620
0.896380850 0.230686890 0.658137080
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376823360 0.687190300 0.562929680
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374588230 0.943806680 0.591585890
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183865790 0.865327340 0.519625660
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.926379590 0.539878220 0.678740960
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783438170 0.200213580 0.555946850
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919503320 0.428746970 0.585895340
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702784040 0.436240930 0.514429190
0.755190000 0.099409530 0.359906590
0.667945590 0.097044940 0.651044490
0.504645980 0.187864810 0.338000330
0.392936700 0.148237040 0.662457910
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832506850 0.718431640 0.585564550
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886170090 0.978287640 0.593520330
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690177670 0.907323610 0.519156660
0.772605710 0.623934630 0.359856240
0.664211920 0.577847060 0.654809220
0.516571310 0.683355240 0.334295690
0.399939330 0.618542380 0.681935870
0.560134130 0.344953920 0.695040250
0.542008770 0.270638550 0.583678000
0.829988830 0.780087290 0.698929950
0.121357090 0.365895520 0.672942510
0.165062450 0.646560060 0.625482740
0.694374590 0.479004090 0.764859750
0.464343030 0.615705310 0.772099840
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.614817750 0.228601780 0.560429760
0.081585120 0.015156050 0.618974710
0.768137600 0.857931140 0.695017480
0.148179310 0.268967240 0.674462370
0.116686140 0.614009260 0.659326990
0.783628620 0.523776230 0.769072850
0.507341170 0.599415830 0.809116990
0.380662550 0.659040950 0.717882210
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.217E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30292535 0.08838683 0.60896197
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34302712 0.34843858 0.53711648
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32349037 0.59660594 0.61767879
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34267195 0.83987059 0.53901926
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81372705 0.12180718 0.61677220
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83486332 0.35318503 0.53609315
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81562012 0.65592907 0.65169421
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83818725 0.85608360 0.54486655
0.96460500 0.38739752 0.65074630
0.54313334 0.21665565 0.65086537
0.57475863 0.51598652 0.71422566
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30314888 0.18745550 0.55239828
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35722268 0.44167979 0.59633774
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19542722 0.40678110 0.51393419
0.26371942 0.07215867 0.35637056
0.15116055 0.07215580 0.63732302
0.01039297 0.14659963 0.33620262
0.89638085 0.23068689 0.65813708
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37682336 0.68719030 0.56292968
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37458823 0.94380668 0.59158589
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18386579 0.86532734 0.51962566
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92637959 0.53987822 0.67874096
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78343817 0.20021358 0.55594685
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91950332 0.42874697 0.58589534
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70278404 0.43624093 0.51442919
0.75519000 0.09940953 0.35990659
0.66794559 0.09704494 0.65104449
0.50464598 0.18786481 0.33800033
0.39293670 0.14823704 0.66245791
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83250685 0.71843164 0.58556455
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88617009 0.97828764 0.59352033
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69017767 0.90732361 0.51915666
0.77260571 0.62393463 0.35985624
0.66421192 0.57784706 0.65480922
0.51657131 0.68335524 0.33429569
0.39993933 0.61854238 0.68193587
0.56013413 0.34495392 0.69504025
0.54200877 0.27063855 0.58367800
0.82998883 0.78008729 0.69892995
0.12135709 0.36589552 0.67294251
0.16506245 0.64656006 0.62548274
0.69437459 0.47900409 0.76485975
0.46434303 0.61570531 0.77209984
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61481775 0.22860178 0.56042976
0.08158512 0.01515605 0.61897471
0.76813760 0.85793114 0.69501748
0.14817931 0.26896724 0.67446237
0.11668614 0.61400926 0.65932699
0.78362862 0.52377623 0.76907285
0.50734117 0.59941583 0.80911699
0.38066255 0.65904095 0.71788221
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95180155 0.86126956 14.26656617
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34256603 3.39529702 12.58339302
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15219368 5.81351919 14.47078103
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33910514 8.18396779 12.62797074
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92921677 1.18692814 14.44954173
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13517535 3.44154795 12.55941877
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.94766345 6.39158276 15.26768341
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16756478 8.34195255 12.76495918
9.39941979 3.77492540 15.24547608
5.29246507 2.11116198 15.24826561
5.60063201 5.02793777 16.73265021
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95397969 1.82662638 12.94141014
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48089211 4.30386921 13.97080974
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90430537 3.96380521 12.04028574
2.56976642 0.70313717 8.34893544
1.47295677 0.70310921 14.93099977
0.10127243 1.42851371 7.87644740
8.73462184 2.24788688 15.41862491
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67188740 6.69620218 13.18813641
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65010758 9.19675431 13.85948492
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79164709 8.43202651 12.17362368
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.02693917 5.26074614 15.90132601
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63407223 1.95094519 13.02454490
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95993459 4.17784767 13.72616854
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84815258 4.25087122 12.05188245
7.35881302 0.96867827 8.43177642
6.50867557 0.94563695 15.25246198
4.91743192 1.83061483 7.91856357
3.82890094 1.44446915 15.51985193
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11221315 7.00062780 13.71841890
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63512493 9.53274782 13.90480436
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72531207 8.84125160 12.16263610
7.52851727 6.07981869 8.43059684
6.47229350 5.63072666 15.34066087
5.03363615 6.65883213 7.83177245
3.89713681 6.02727488 15.97617534
5.45812621 3.36134138 16.28318056
5.28150690 2.63718864 13.67422141
8.08767676 7.60142018 16.37430721
1.18254232 3.56540303 15.76548178
1.60842133 6.30028812 14.65360948
6.76620820 4.66756913 17.91888947
4.52470707 5.99962957 18.08850798
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.99098090 2.22756890 13.12956908
0.79499152 0.14768540 14.50114143
7.48497858 8.35995557 16.28264712
1.44390661 2.62090286 15.80108858
1.13702709 5.98310271 15.44650174
7.63592803 5.10384319 18.01759263
4.94369471 5.84089966 18.95573392
3.70929770 6.42190591 16.81831469
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4227796E+04 (-0.2384978E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -76051.30790896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.21821795
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01587237
eigenvalues EBANDS = -1918.13791893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.79575323 eV
energy without entropy = 4227.77988086 energy(sigma->0) = 4227.79046244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4652375E+04 (-0.4555344E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -76051.30790896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.21821795
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02182670
eigenvalues EBANDS = -6570.51861553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.57898905 eV
energy without entropy = -424.60081574 energy(sigma->0) = -424.58626461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160975E+03 (-0.5137496E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -76051.30790896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.21821795
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01479221
eigenvalues EBANDS = -7086.60906328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.67647129 eV
energy without entropy = -940.69126350 energy(sigma->0) = -940.68140202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1243777E+02 (-0.1239036E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -76051.30790896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.21821795
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01471237
eigenvalues EBANDS = -7099.04675463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.11424247 eV
energy without entropy = -953.12895485 energy(sigma->0) = -953.11914660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4106704E+00 (-0.4101235E+00)
number of electron 560.0000407 magnetization
augmentation part 51.8665840 magnetization
Broyden mixing:
rms(total) = 0.80741E+01 rms(broyden)= 0.80684E+01
rms(prec ) = 0.83876E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -76051.30790896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.21821795
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01462835
eigenvalues EBANDS = -7099.45734105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.52491292 eV
energy without entropy = -953.53954126 energy(sigma->0) = -953.52978903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078249E+03 (-0.4707818E+02)
number of electron 560.0000345 magnetization
augmentation part 42.1791042 magnetization
Broyden mixing:
rms(total) = 0.37321E+01 rms(broyden)= 0.37297E+01
rms(prec ) = 0.37648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
1.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77360.43624468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.91397840
PAW double counting = 45608.40382994 -45211.62463184
entropy T*S EENTRO = 0.01285856
eigenvalues EBANDS = -5742.63453319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69999743 eV
energy without entropy = -845.71285599 energy(sigma->0) = -845.70428361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4214454E+00 (-0.1434209E+01)
number of electron 560.0000342 magnetization
augmentation part 41.5294314 magnetization
Broyden mixing:
rms(total) = 0.14561E+01 rms(broyden)= 0.14559E+01
rms(prec ) = 0.14844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.2704 1.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77567.72635881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.61108301
PAW double counting = 64741.81322410 -64344.59603109
entropy T*S EENTRO = 0.01167175
eigenvalues EBANDS = -5546.05688633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.27855198 eV
energy without entropy = -845.29022374 energy(sigma->0) = -845.28244257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3382063E+00 (-0.9381137E-01)
number of electron 560.0000343 magnetization
augmentation part 41.7284078 magnetization
Broyden mixing:
rms(total) = 0.60149E+00 rms(broyden)= 0.60147E+00
rms(prec ) = 0.61913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
1.0816 1.0816 2.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77670.25877833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.55365481
PAW double counting = 74471.65143735 -74074.49680392
entropy T*S EENTRO = 0.01169241
eigenvalues EBANDS = -5447.06629343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94034573 eV
energy without entropy = -844.95203813 energy(sigma->0) = -844.94424319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5755276E-01 (-0.4227989E-01)
number of electron 560.0000343 magnetization
augmentation part 41.6592077 magnetization
Broyden mixing:
rms(total) = 0.87136E-01 rms(broyden)= 0.87090E-01
rms(prec ) = 0.99278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
2.5136 1.3372 1.0285 1.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77801.65480425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.40371038
PAW double counting = 82260.14170538 -81863.51807169
entropy T*S EENTRO = 0.01168257
eigenvalues EBANDS = -5320.93176074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88279297 eV
energy without entropy = -844.89447554 energy(sigma->0) = -844.88668716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2530209E-02 (-0.6615991E-02)
number of electron 560.0000343 magnetization
augmentation part 41.6200315 magnetization
Broyden mixing:
rms(total) = 0.58010E-01 rms(broyden)= 0.57980E-01
rms(prec ) = 0.68260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
2.5581 1.6411 1.0144 1.0144 0.7394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77826.85489400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.93070195
PAW double counting = 81837.70864610 -81441.05419673
entropy T*S EENTRO = 0.01161756
eigenvalues EBANDS = -5296.28688302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88026276 eV
energy without entropy = -844.89188032 energy(sigma->0) = -844.88413528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5024785E-02 (-0.7595356E-03)
number of electron 560.0000343 magnetization
augmentation part 41.6304914 magnetization
Broyden mixing:
rms(total) = 0.31404E-01 rms(broyden)= 0.31400E-01
rms(prec ) = 0.42521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.4965 2.2388 1.0206 1.0206 1.0123 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77842.48566514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10007280
PAW double counting = 81621.81279190 -81225.07051415
entropy T*S EENTRO = 0.01161822
eigenvalues EBANDS = -5280.90828699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87523797 eV
energy without entropy = -844.88685620 energy(sigma->0) = -844.87911071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4409318E-02 (-0.6544108E-03)
number of electron 560.0000343 magnetization
augmentation part 41.6301379 magnetization
Broyden mixing:
rms(total) = 0.12232E-01 rms(broyden)= 0.12220E-01
rms(prec ) = 0.23413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.9646 2.5109 1.1503 1.1503 0.9270 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77862.65729011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25032252
PAW double counting = 81309.47074896 -80912.66317696
entropy T*S EENTRO = 0.01162607
eigenvalues EBANDS = -5260.94780452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87082866 eV
energy without entropy = -844.88245473 energy(sigma->0) = -844.87470401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.9682079E-04 (-0.4474173E-03)
number of electron 560.0000343 magnetization
augmentation part 41.6351621 magnetization
Broyden mixing:
rms(total) = 0.13783E-01 rms(broyden)= 0.13777E-01
rms(prec ) = 0.18859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
3.0837 2.5342 1.1320 1.1320 1.1649 1.1649 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77880.44929149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35084347
PAW double counting = 81205.41182477 -80808.55213888
entropy T*S EENTRO = 0.01161872
eigenvalues EBANDS = -5243.30833380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87073184 eV
energy without entropy = -844.88235056 energy(sigma->0) = -844.87460474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3174643E-02 (-0.3065906E-03)
number of electron 560.0000343 magnetization
augmentation part 41.6332333 magnetization
Broyden mixing:
rms(total) = 0.93904E-02 rms(broyden)= 0.93806E-02
rms(prec ) = 0.12897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
3.2631 2.5196 1.7318 1.0416 1.0416 1.0571 0.9041 0.9863 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77890.30652063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38527247
PAW double counting = 81261.52698722 -80864.67207227
entropy T*S EENTRO = 0.01161568
eigenvalues EBANDS = -5233.48393432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87390648 eV
energy without entropy = -844.88552216 energy(sigma->0) = -844.87777837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3513710E-02 (-0.7033272E-04)
number of electron 560.0000343 magnetization
augmentation part 41.6324009 magnetization
Broyden mixing:
rms(total) = 0.39704E-02 rms(broyden)= 0.39668E-02
rms(prec ) = 0.67013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7325
4.9796 2.7967 2.4680 1.0608 1.0608 1.0974 1.0974 0.8993 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77898.52627058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41071638
PAW double counting = 81318.52414463 -80921.67197143
entropy T*S EENTRO = 0.01161840
eigenvalues EBANDS = -5225.29040297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87742019 eV
energy without entropy = -844.88903859 energy(sigma->0) = -844.88129299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3727693E-02 (-0.7700283E-04)
number of electron 560.0000343 magnetization
augmentation part 41.6308474 magnetization
Broyden mixing:
rms(total) = 0.35915E-02 rms(broyden)= 0.35886E-02
rms(prec ) = 0.42676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
5.7287 2.8041 2.5013 1.0612 1.0612 1.2916 1.0199 1.0199 1.0469 0.9254
0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77906.77329888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42951571
PAW double counting = 81361.41332222 -80964.56705004
entropy T*S EENTRO = 0.01161842
eigenvalues EBANDS = -5217.06000069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88114788 eV
energy without entropy = -844.89276631 energy(sigma->0) = -844.88502069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1282014E-02 (-0.2712896E-04)
number of electron 560.0000343 magnetization
augmentation part 41.6306165 magnetization
Broyden mixing:
rms(total) = 0.24512E-02 rms(broyden)= 0.24491E-02
rms(prec ) = 0.28934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6952
5.9530 2.7860 2.4931 1.5966 1.0727 1.0727 1.0115 1.0115 0.9883 0.9883
0.8884 0.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77908.06489197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42796657
PAW double counting = 81349.50623212 -80952.66030948
entropy T*S EENTRO = 0.01161823
eigenvalues EBANDS = -5215.76779074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88242990 eV
energy without entropy = -844.89404812 energy(sigma->0) = -844.88630264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.6192379E-03 (-0.2426733E-05)
number of electron 560.0000343 magnetization
augmentation part 41.6308892 magnetization
Broyden mixing:
rms(total) = 0.16011E-02 rms(broyden)= 0.16009E-02
rms(prec ) = 0.19659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
6.8919 2.9814 2.5636 2.2936 0.9893 0.9893 1.1041 1.1041 1.0067 1.0067
1.0107 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77908.42480996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42372613
PAW double counting = 81337.97566356 -80941.12900433
entropy T*S EENTRO = 0.01161794
eigenvalues EBANDS = -5215.40498785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88304913 eV
energy without entropy = -844.89466708 energy(sigma->0) = -844.88692178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.7106506E-03 (-0.4742672E-05)
number of electron 560.0000343 magnetization
augmentation part 41.6312982 magnetization
Broyden mixing:
rms(total) = 0.65022E-03 rms(broyden)= 0.64925E-03
rms(prec ) = 0.82444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8514
7.5057 3.4268 2.6226 2.4412 1.0280 1.0280 1.2330 1.0639 1.0639 1.0120
0.9138 0.9138 0.8336 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77908.90916305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41831401
PAW double counting = 81332.79147012 -80935.94475550
entropy T*S EENTRO = 0.01161801
eigenvalues EBANDS = -5214.91598875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88375978 eV
energy without entropy = -844.89537780 energy(sigma->0) = -844.88763245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.1523019E-03 (-0.2182035E-05)
number of electron 560.0000343 magnetization
augmentation part 41.6313357 magnetization
Broyden mixing:
rms(total) = 0.56124E-03 rms(broyden)= 0.56066E-03
rms(prec ) = 0.64735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
7.7996 3.6608 2.7227 2.4410 1.4193 0.9781 0.9781 1.1066 1.1066 1.0211
1.0211 0.9301 0.9301 0.8017 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77908.99949752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41842311
PAW double counting = 81332.78372573 -80935.93731947
entropy T*S EENTRO = 0.01161823
eigenvalues EBANDS = -5214.82560755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88391209 eV
energy without entropy = -844.89553031 energy(sigma->0) = -844.88778483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5994358E-04 (-0.5889655E-06)
number of electron 560.0000343 magnetization
augmentation part 41.6312912 magnetization
Broyden mixing:
rms(total) = 0.45974E-03 rms(broyden)= 0.45965E-03
rms(prec ) = 0.50956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
7.8378 3.9330 2.7721 2.4248 1.9631 1.0135 1.0135 1.1775 1.1775 1.0418
1.0418 0.9383 0.9383 0.8587 0.8287 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77908.99450379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41948015
PAW double counting = 81333.40152005 -80936.55474773
entropy T*S EENTRO = 0.01161831
eigenvalues EBANDS = -5214.83208440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88397203 eV
energy without entropy = -844.89559034 energy(sigma->0) = -844.88784480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3163962E-04 (-0.3306409E-06)
number of electron 560.0000343 magnetization
augmentation part 41.6312689 magnetization
Broyden mixing:
rms(total) = 0.23353E-03 rms(broyden)= 0.23343E-03
rms(prec ) = 0.26469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
7.9972 4.3351 2.8298 2.4806 2.0230 1.0337 1.0337 1.1531 1.1531 1.1240
1.1240 1.0826 0.9379 0.9379 0.9434 0.8264 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77908.96941924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42005280
PAW double counting = 81334.65680165 -80937.80967557
entropy T*S EENTRO = 0.01161825
eigenvalues EBANDS = -5214.85812695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88400367 eV
energy without entropy = -844.89562192 energy(sigma->0) = -844.88787642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1030942E-04 (-0.1413935E-06)
number of electron 560.0000343 magnetization
augmentation part 41.6312215 magnetization
Broyden mixing:
rms(total) = 0.14268E-03 rms(broyden)= 0.14260E-03
rms(prec ) = 0.16198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8642
7.9750 4.5727 2.8649 2.4951 1.8770 1.8770 1.0270 1.0270 1.2172 1.2172
1.0931 1.0931 0.9658 0.9658 0.8912 0.8458 0.7753 0.7753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77908.97813634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42067700
PAW double counting = 81334.76150341 -80937.91440417
entropy T*S EENTRO = 0.01161820
eigenvalues EBANDS = -5214.85001746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88401398 eV
energy without entropy = -844.89563218 energy(sigma->0) = -844.88788671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3707210E-05 (-0.6604108E-07)
number of electron 560.0000343 magnetization
augmentation part 41.6312215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45924.94757439
-Hartree energ DENC = -77908.98188307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42088867
PAW double counting = 81334.72422137 -80937.87720560
entropy T*S EENTRO = 0.01161822
eigenvalues EBANDS = -5214.84640266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88401769 eV
energy without entropy = -844.89563591 energy(sigma->0) = -844.88789043
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.2164 2 -90.2493 3 -90.0673 4 -89.9881 5 -89.9782
6 -90.2141 7 -90.3890 8 -90.1140 9 -90.1975 10 -90.3184
11 -89.9656 12 -90.3116 13 -90.2033 14 -90.1860 15 -90.3526
16 -90.2281 17 -90.9650 18 -90.0010 19 -90.2497 20 -90.1836
21 -90.2696 22 -90.1479 23 -90.1277 24 -90.4652 25 -89.9840
26 -90.4362 27 -90.1807 28 -91.0164 29 -90.6201 30 -90.3800
31 -90.9369 32 -75.4970 33 -76.1957 34 -76.1226 35 -75.9142
36 -76.5109 37 -76.0150 38 -76.1177 39 -75.8113 40 -76.0749
41 -76.1273 42 -76.0827 43 -75.6388 44 -76.1228 45 -76.1959
46 -76.1268 47 -76.5228 48 -75.5238 49 -75.9062 50 -76.0782
51 -76.0570 52 -76.4913 53 -76.1222 54 -76.1315 55 -76.1035
56 -76.0655 57 -76.2105 58 -76.0652 59 -76.2420 60 -76.0592
61 -76.0198 62 -76.3227 63 -75.5260 64 -76.3763 65 -76.1053
66 -76.7240 67 -76.5573 68 -76.3044 69 -76.0860 70 -76.3970
71 -76.0848 72 -76.2035 73 -76.0669 74 -76.3685 75 -76.1908
76 -76.5280 77 -76.2160 78 -76.1198 79 -75.5514 80 -75.9945
81 -76.0669 82 -76.3080 83 -76.5516 84 -76.1217 85 -76.1276
86 -76.7412 87 -76.0652 88 -76.3824 89 -76.0522 90 -76.2902
91 -76.1060 92 -75.6713 93 -76.1232 94 -77.0870 95 -75.7656
96 -76.2018 97 -76.0840 98 -76.1873 99 -75.9546 100 -75.2149
101 -75.3643 102 -38.9849 103 -40.7322 104 -39.0240 105 -40.7041
106 -38.9957 107 -40.7683 108 -39.0283 109 -40.7649 110 -40.1788
111 -40.2072 112 -40.3359 113 -40.0425 114 -40.0282 115 -39.5526
116 -39.4227 117 -40.8119
E-fermi : -1.6135 XC(G=0): -6.1434 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7916 2.00000
3 -21.7623 2.00000
4 -21.6048 2.00000
5 -21.5534 2.00000
6 -21.4965 2.00000
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207 -4.1535 2.00000
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215 -3.9448 2.00000
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236 -3.4858 2.00000
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250 -3.1777 2.00000
251 -3.1530 2.00000
252 -3.1335 2.00000
253 -3.1036 2.00000
254 -3.0855 2.00000
255 -3.0702 2.00000
256 -3.0451 2.00000
257 -3.0405 2.00000
258 -3.0245 2.00000
259 -2.9973 2.00000
260 -2.9819 2.00000
261 -2.9665 2.00000
262 -2.9583 2.00000
263 -2.9306 2.00000
264 -2.9133 2.00000
265 -2.8370 2.00000
266 -2.8104 2.00000
267 -2.7778 2.00000
268 -2.7699 2.00000
269 -2.7399 2.00000
270 -2.7094 2.00000
271 -2.6446 2.00000
272 -2.6342 2.00000
273 -2.6027 2.00000
274 -2.5944 2.00000
275 -2.5350 2.00000
276 -2.5277 2.00000
277 -2.4609 2.00000
278 -2.3582 2.00000
279 -2.2709 2.00003
280 -1.7840 2.00459
281 2.5495 -0.00000
282 3.0756 -0.00000
283 3.4294 -0.00000
284 3.8086 0.00000
285 4.3635 0.00000
286 4.3922 0.00000
287 4.4202 0.00000
288 4.4891 0.00000
289 4.6642 0.00000
290 4.7319 0.00000
291 4.8557 0.00000
292 4.9851 0.00000
293 5.0923 0.00000
294 5.2215 0.00000
295 5.2496 0.00000
296 5.3384 0.00000
297 5.3403 0.00000
298 5.3920 0.00000
299 5.4531 0.00000
300 5.5227 0.00000
301 5.5465 0.00000
302 5.6651 0.00000
303 5.7403 0.00000
304 5.7731 0.00000
305 5.8115 0.00000
306 5.9049 0.00000
307 5.9789 0.00000
308 6.0027 0.00000
309 6.0795 0.00000
310 6.1688 0.00000
311 6.1860 0.00000
312 6.2251 0.00000
313 6.2387 0.00000
314 6.2490 0.00000
315 6.3433 0.00000
316 6.3626 0.00000
317 6.3787 0.00000
318 6.4155 0.00000
319 6.4466 0.00000
320 6.4876 0.00000
321 6.5565 0.00000
322 6.5810 0.00000
323 6.5970 0.00000
324 6.6236 0.00000
325 6.6499 0.00000
326 6.6932 0.00000
327 6.7211 0.00000
328 6.7457 0.00000
329 6.7934 0.00000
330 6.8190 0.00000
331 6.8411 0.00000
332 6.8610 0.00000
333 6.8865 0.00000
334 6.9230 0.00000
335 6.9549 0.00000
336 6.9862 0.00000
337 7.0138 0.00000
338 7.0671 0.00000
339 7.0945 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1808 2.00000
2 -21.8050 2.00000
3 -21.6971 2.00000
4 -21.6511 2.00000
5 -21.5848 2.00000
6 -21.5212 2.00000
7 -21.4658 2.00000
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11 -21.2952 2.00000
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15 -21.2222 2.00000
16 -21.1915 2.00000
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335 6.9679 0.00000
336 7.0006 0.00000
337 7.0273 0.00000
338 7.0467 0.00000
339 7.1247 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.199 26.791 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.791 37.391 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.199 0.010 0.075 -0.081 -0.006 -0.033
-7.077 3.881 -0.118 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.118 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57433.29240 57431.41828-68939.95164 -50.40703 342.48301 -118.13144
Hartree 67498.74076 67195.29639-56785.03056 8.51728 348.50146 -53.56720
E(xc) -2609.21932 -2607.54620 -2608.59876 0.73931 -0.08865 -0.21343
Local ************************117838.70708 60.01365 -699.29991 137.01700
n-local -804.45871 -797.65579 -783.86538 -11.17370 -2.34880 -2.74912
augment 336.64497 331.62333 328.79398 0.28913 0.62343 2.58599
Kinetic 10544.38248 10464.03013 10418.23746 1.70289 8.23572 37.38250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.9286666 -33.6776288 -48.1106231 9.6815457 -1.8937343 2.3243107
in kB -17.2344220 -24.2560304 -34.6512739 6.9730523 -1.3639463 1.6740654
external PRESSURE = -25.3805755 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.995E+02 0.102E+02 -.923E+03 0.121E+03 0.207E+02 0.934E+03 -.217E+02 -.309E+02 -.103E+02 -.254E-03 -.639E-04 0.101E-02
0.907E+02 -.147E+03 -.687E+03 -.104E+03 0.169E+03 0.659E+03 0.137E+02 -.221E+02 0.281E+02 -.230E-03 0.790E-04 0.564E-03
-.865E+02 0.663E+02 -.903E+03 0.720E+02 -.924E+02 0.920E+03 0.145E+02 0.266E+02 -.166E+02 0.194E-03 -.403E-03 0.470E-03
0.115E+03 -.120E+03 -.827E+03 -.137E+03 0.133E+03 0.809E+03 0.240E+02 -.141E+02 0.171E+02 -.319E-04 -.246E-03 0.280E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.217E-04 -.717E-04 -.133E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.350E-04 -.700E-04 -.346E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.288E-04 -.288E-04 0.601E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.423E-04 0.886E-04 -.197E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.123E-04 -.648E-04 0.274E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.503E-04 -.626E-04 -.407E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.230E-04 -.538E-04 0.970E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.529E-04 0.839E-04 -.109E-04
-.307E+02 0.388E+02 -.281E+02 0.362E+02 -.419E+02 0.236E+02 -.554E+01 0.315E+01 0.449E+01 0.308E-04 -.361E-04 0.560E-04
0.457E+02 0.542E+02 -.952E+02 -.516E+02 -.589E+02 0.918E+02 0.579E+01 0.466E+01 0.341E+01 -.454E-04 0.513E-05 0.495E-04
0.478E+02 -.751E+02 -.145E+03 -.528E+02 0.816E+02 0.145E+03 0.502E+01 -.653E+01 0.532E+00 0.244E-04 -.192E-04 0.691E-04
-.249E+02 0.748E+02 -.161E+03 0.272E+02 -.825E+02 0.162E+03 -.234E+01 0.776E+01 -.411E+00 -.417E-04 0.179E-04 0.149E-03
0.286E+02 -.366E+01 -.198E+03 -.329E+02 0.115E+01 0.205E+03 0.415E+01 0.255E+01 -.660E+01 -.315E-04 -.139E-04 0.109E-03
-.856E+02 -.340E+02 -.154E+03 0.923E+02 0.374E+02 0.155E+03 -.724E+01 -.341E+01 -.999E+00 0.126E-04 -.698E-04 0.350E-04
-.201E+02 -.793E+00 -.185E+03 0.236E+02 -.470E+00 0.192E+03 -.346E+01 0.131E+01 -.728E+01 0.175E-04 -.600E-04 -.226E-04
0.461E+02 -.654E+02 -.193E+03 -.486E+02 0.701E+02 0.203E+03 0.160E+01 -.367E+01 -.798E+01 -.227E-04 0.173E-04 0.134E-03
-----------------------------------------------------------------------------------------------
-.978E+02 -.803E+02 0.357E+02 0.597E-12 0.199E-12 0.199E-12 0.979E+02 0.803E+02 -.357E+02 0.336E-03 -.168E-02 0.288E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.002378 0.084668 0.145251
3.60745 1.20693 7.19747 -0.071196 -0.054831 0.001588
2.95180 0.86127 14.26657 0.050939 0.006201 -0.046496
0.94443 3.87244 3.50819 -0.011426 -0.033580 0.047384
0.87618 3.72096 10.83849 -0.055487 0.436649 -0.404308
3.39064 3.61268 5.35788 -0.005426 0.015170 -0.008481
3.34257 3.39530 12.58339 0.117137 0.209605 0.364069
1.22142 6.14950 8.95038 -0.101699 -0.200499 0.265865
3.66488 6.08197 7.18600 -0.019120 0.004781 0.112318
3.15219 5.81352 14.47078 -0.128234 -0.035269 -0.281199
1.07195 8.73013 3.43572 0.004297 -0.002487 0.042615
0.82611 8.53496 10.86184 0.276585 -0.146153 -0.005841
3.47007 8.49364 5.35472 -0.005930 -0.039074 -0.012703
3.33911 8.18397 12.62797 0.017181 -0.079793 0.042294
6.05402 1.68671 9.06180 0.025950 -0.040570 -0.132812
8.43817 0.96283 7.22206 0.072801 -0.018093 -0.030322
7.92922 1.18693 14.44954 -0.116384 -0.006135 0.024203
5.77992 3.59475 3.48153 0.051692 -0.013396 0.059090
5.81259 4.13731 10.80144 -0.219285 0.820466 -0.156808
8.21829 3.38571 5.37797 0.023796 0.040604 -0.010056
8.13518 3.44155 12.55942 -0.004986 0.024019 0.018171
6.12592 6.61369 9.02469 -0.053488 -0.059683 0.180376
8.50051 5.89070 7.14882 0.056757 0.031367 0.093789
7.94766 6.39158 15.26768 -0.865644 -0.224695 0.094389
5.85112 8.47203 3.45956 0.038098 0.001020 0.072376
5.71534 9.01134 10.85393 0.418467 -0.649030 0.636604
8.31669 8.28469 5.30648 -0.000783 0.008795 -0.035869
8.16756 8.34195 12.76496 -0.064841 0.003060 0.048391
9.39942 3.77493 15.24548 -0.010908 0.003719 0.044141
5.29247 2.11116 15.24827 -0.069298 0.923076 0.461652
5.60063 5.02794 16.73265 0.786907 -0.186578 0.725955
0.66226 0.16681 2.42295 -0.010208 -0.010831 -0.008811
0.75887 0.29854 10.27441 -0.110680 0.016151 -0.093917
2.90234 2.36454 6.28998 0.001138 0.026435 -0.000441
2.95398 1.82663 12.94141 -0.037313 0.089081 0.032764
1.46938 2.63659 2.52250 0.009680 0.031060 -0.016920
1.48663 2.71351 9.72389 -0.023050 -0.161220 -0.109436
4.03951 4.78911 6.27773 0.020267 -0.091054 -0.042084
3.48089 4.30387 13.97081 0.027466 0.047135 0.115674
4.49760 3.02877 4.31449 0.041499 -0.020010 -0.025105
4.33448 3.67200 11.26242 -0.499396 -0.641089 1.334235
2.13493 4.26225 4.55615 -0.053450 0.022431 -0.015168
1.90431 3.96381 12.04029 0.014954 0.023241 0.032375
2.56977 0.70314 8.34894 0.040555 -0.004444 -0.051253
1.47296 0.70311 14.93100 -0.059331 -0.013959 -0.004310
0.10127 1.42851 7.87645 -0.046360 0.022576 -0.060477
8.73462 2.24789 15.41862 0.029551 0.014959 0.025848
0.45962 5.08884 2.57202 -0.006043 -0.001369 -0.002188
0.65559 5.15467 10.10537 -0.238716 0.154199 -0.437785
2.96912 7.25033 6.28584 -0.016528 0.065562 -0.042721
3.67189 6.69620 13.18814 0.075040 0.231128 0.245470
1.58035 7.44972 2.50044 0.006721 -0.012982 -0.012236
1.36834 7.60243 9.65692 -0.023936 0.105315 0.007714
4.07443 9.68731 6.28742 0.020107 -0.047332 -0.013755
3.65011 9.19675 13.85948 -0.038531 -0.028799 -0.013157
4.60886 7.90561 4.34981 0.029887 0.003298 -0.009136
4.25067 8.49844 11.33230 0.285066 0.063733 -0.282808
2.24022 9.12930 4.50392 -0.038424 0.024803 -0.010072
1.79165 8.43203 12.17362 0.002723 -0.044038 -0.001160
2.66471 5.64461 8.39878 0.066914 0.022747 -0.095716
0.24468 6.27738 7.66230 -0.022435 0.059959 -0.100049
9.02694 5.26075 15.90133 -0.188026 0.077986 -0.036783
5.40179 9.64412 2.45033 0.005781 -0.012782 -0.017304
5.57307 0.80063 10.34514 0.076609 -0.044140 0.205460
7.93010 1.91788 6.01076 -0.028113 0.041311 0.003733
7.63407 1.95095 13.02454 0.015758 0.016684 0.001371
6.30340 2.32626 2.53849 -0.014838 0.015861 -0.013834
6.38445 3.18246 9.61212 0.067792 -0.081053 0.136005
8.53081 4.35370 6.64493 -0.009599 -0.105005 -0.070371
8.95993 4.17785 13.72617 0.026076 0.024604 0.051589
9.46665 3.22759 4.35691 0.071201 -0.025744 -0.036303
9.18737 3.20005 11.41404 1.197919 -0.312234 -1.841145
6.94432 3.96806 4.55966 -0.062265 0.016622 -0.022103
6.84815 4.25087 12.05188 -0.007114 0.016003 -0.007795
7.35881 0.96868 8.43178 -0.071028 0.021195 0.040474
6.50868 0.94564 15.25246 -0.195077 0.277337 0.052419
4.91743 1.83061 7.91856 0.046932 0.008608 0.042385
3.82890 1.44447 15.51985 0.227057 0.032158 0.010944
5.36508 4.78358 2.47861 -0.007873 0.008806 -0.039127
5.69316 5.66081 10.26478 -0.189179 0.075310 -0.365193
8.01512 6.79763 5.89224 -0.031516 0.054741 -0.032164
8.11221 7.00063 13.71842 0.021138 -0.138061 0.213817
6.34351 7.18914 2.52059 0.008445 0.007942 -0.015745
6.28342 8.11344 9.62901 -0.015890 0.094561 -0.106278
8.63301 9.22321 6.59846 0.008877 -0.044120 -0.017574
8.63512 9.53275 13.90480 0.007410 0.036917 0.002027
9.56397 8.15141 4.28599 0.079149 -0.023674 -0.022818
9.09184 8.09275 11.38789 -0.666690 0.327213 1.638260
7.04670 8.88143 4.49138 -0.077892 0.045100 -0.039529
6.72531 8.84125 12.16264 -0.009299 0.017928 -0.000985
7.52852 6.07982 8.43060 -0.004399 -0.013485 -0.046099
6.47229 5.63073 15.34066 -0.559471 0.324087 1.317622
5.03364 6.65883 7.83177 -0.020331 0.017289 -0.084641
3.89714 6.02727 15.97618 1.304056 -2.196861 -4.100281
5.45813 3.36134 16.28318 -0.676257 0.977907 0.053070
5.28151 2.63719 13.67422 -0.063857 -0.093141 0.082421
8.08768 7.60142 16.37431 0.023694 -0.058278 -0.053598
1.18254 3.56540 15.76548 -0.045744 -0.007852 -0.036853
1.60842 6.30029 14.65361 0.024810 0.027952 0.205255
6.76621 4.66757 17.91889 -0.003279 0.420652 -0.118443
4.52471 5.99963 18.08851 1.742555 -1.623594 -1.116776
0.96997 1.11061 2.51920 0.002004 -0.016188 -0.006631
1.91101 2.92067 1.70578 0.006471 -0.015765 0.006589
0.89969 5.98315 2.57297 0.007501 0.004290 -0.001152
2.01151 7.69841 1.66639 -0.001299 -0.011107 0.022453
5.73694 0.83651 2.53741 0.004743 -0.011968 -0.021934
6.67964 2.59178 1.68331 0.002796 -0.011167 0.008957
5.73957 5.70577 2.54378 0.014234 0.014356 -0.001911
6.73312 7.44186 1.66745 0.008022 -0.017041 0.016862
5.99098 2.22757 13.12957 -0.055635 -0.010217 -0.001689
0.79499 0.14769 14.50114 -0.082307 -0.032811 -0.019972
7.48498 8.35996 16.28265 0.037590 -0.038956 -0.000433
1.44391 2.62090 15.80109 0.004379 0.031224 -0.008081
1.13703 5.98310 15.44650 -0.139352 0.035790 0.039853
7.63593 5.10384 18.01759 -0.523365 0.049336 -0.312116
4.94369 5.84090 18.95573 0.033005 0.052370 -0.172593
3.70930 6.42191 16.81831 -0.907570 1.003083 1.935687
-----------------------------------------------------------------------------------
total drift: 0.050518 -0.008497 0.034597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.8840176856 eV
energy without entropy= -844.8956359100 energy(sigma->0) = -844.88789043
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.601 0.910 0.458 1.969
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.954 0.475 2.049
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.625 0.990 0.519 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.918 0.442 1.976
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.936
29 0.622 0.953 0.471 2.047
30 0.620 0.951 0.473 2.045
31 0.583 0.760 0.319 1.663
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.986 0.005 4.225
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.236 3.005 0.006 4.247
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.982 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.947 0.006 4.195
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.946 0.007 4.194
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.966 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.243 2.921 0.006 4.169
93 1.231 3.007 0.005 4.242
94 1.231 2.999 0.008 4.238
95 1.228 2.955 0.004 4.187
96 1.245 2.977 0.010 4.233
97 1.244 2.951 0.011 4.205
98 1.246 2.956 0.011 4.212
99 1.246 2.960 0.011 4.217
100 1.241 2.940 0.009 4.190
101 1.255 2.871 0.009 4.135
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.154 0.006 0.000 0.160
117 0.149 0.007 0.001 0.157
--------------------------------------------------
tot 108.07 238.83 15.87 362.78
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1071.625
User time (sec): 881.738
System time (sec): 189.887
Elapsed time (sec): 1071.834
Maximum memory used (kb): 942392.
Average memory used (kb): N/A
Minor page faults: 292698
Major page faults: 0
Voluntary context switches: 22631