./iterations/neb0_image06_iter14_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 2025.06.30 23:57:40
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 0.089 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 1.65 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 0.596 0.617- 39 1.62 99 1.63 51 1.64 94 1.71
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 1.61 51 1.62 55 1.63 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 0.817 0.656 0.652- 97 1.64 92 1.65 82 1.67 62 1.68
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 1.68
30 0.544 0.215 0.651- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.582 0.509 0.712- 100 1.67 95 1.69 92 1.71 101 2.17 94 2.19
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 1.65
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 0.441 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 1.68
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 0.562- 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 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.866 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 0.927 0.540 0.678- 29 1.67 24 1.68
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 0.919 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 0.149 0.663- 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 0.832 0.719 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 0.668 0.576 0.655- 24 1.65 31 1.71
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.617 0.682- 117 1.06 10 1.71 31 2.19
95 0.563 0.341 0.696- 30 1.62 31 1.69
96 0.542 0.271 0.584- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
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 0.698 0.477 0.763- 115 0.97 31 1.67
101 0.461 0.620 0.774- 116 0.98 31 2.17
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 0.561- 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 0.116 0.614 0.659- 99 0.98
115 0.786 0.520 0.769- 100 0.97
116 0.511 0.595 0.809- 101 0.98
117 0.373 0.671 0.719- 94 1.06
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
0.303204600 0.088555560 0.609046390
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342709620 0.348183610 0.536854000
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322951240 0.595880030 0.616906140
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342503190 0.840074610 0.538946580
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813638040 0.121703820 0.616714930
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834892420 0.353174600 0.536069970
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816847840 0.656474830 0.651683620
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838097990 0.855963110 0.544863910
0.964676230 0.387458370 0.650729500
0.543597210 0.215435930 0.650735320
0.582480250 0.509175070 0.712317140
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303404560 0.187408210 0.552443600
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356789780 0.440748840 0.595860490
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195156750 0.406629890 0.513938420
0.263719420 0.072158670 0.356370560
0.151334360 0.072353370 0.637296450
0.010392970 0.146599630 0.336202620
0.896400250 0.230544000 0.658071320
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376567270 0.687235260 0.562430350
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374437620 0.943840010 0.591650820
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183723500 0.865525270 0.519633110
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.926942950 0.540336190 0.678478680
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783225380 0.200248330 0.555943390
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919140010 0.428747810 0.585954840
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702714270 0.436225550 0.514495220
0.755190000 0.099409530 0.359906590
0.668095440 0.096912960 0.651051810
0.504645980 0.187864810 0.338000330
0.393256420 0.148707640 0.662531020
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831801260 0.718526470 0.585671600
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886117450 0.978174260 0.593508450
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690127580 0.907356420 0.519215260
0.772605710 0.623934630 0.359856240
0.667526770 0.576445350 0.654982220
0.516571310 0.683355240 0.334295690
0.400129740 0.617112840 0.681656000
0.563458240 0.341198300 0.695524850
0.542323600 0.271047100 0.584079120
0.829836530 0.780098280 0.698902450
0.121237550 0.365853140 0.672928440
0.164680710 0.646892820 0.625168860
0.697969450 0.476676200 0.763280180
0.460941210 0.620009350 0.774491010
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
0.614662710 0.228932070 0.560677810
0.081673000 0.015373510 0.618948840
0.768260220 0.858065820 0.694996480
0.147954930 0.268899650 0.674350810
0.116374130 0.614039970 0.659026050
0.785807400 0.520496240 0.769152940
0.511078550 0.595361630 0.809468980
0.373255570 0.670522720 0.719496240
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
0.30320460 0.08855556 0.60904639
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34270962 0.34818361 0.53685400
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32295124 0.59588003 0.61690614
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34250319 0.84007461 0.53894658
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81363804 0.12170382 0.61671493
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83489242 0.35317460 0.53606997
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81684784 0.65647483 0.65168362
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83809799 0.85596311 0.54486391
0.96467623 0.38745837 0.65072950
0.54359721 0.21543593 0.65073532
0.58248025 0.50917507 0.71231714
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30340456 0.18740821 0.55244360
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35678978 0.44074884 0.59586049
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19515675 0.40662989 0.51393842
0.26371942 0.07215867 0.35637056
0.15133436 0.07235337 0.63729645
0.01039297 0.14659963 0.33620262
0.89640025 0.23054400 0.65807132
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37656727 0.68723526 0.56243035
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37443762 0.94384001 0.59165082
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18372350 0.86552527 0.51963311
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92694295 0.54033619 0.67847868
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78322538 0.20024833 0.55594339
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91914001 0.42874781 0.58595484
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70271427 0.43622555 0.51449522
0.75519000 0.09940953 0.35990659
0.66809544 0.09691296 0.65105181
0.50464598 0.18786481 0.33800033
0.39325642 0.14870764 0.66253102
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83180126 0.71852647 0.58567160
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88611745 0.97817426 0.59350845
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69012758 0.90735642 0.51921526
0.77260571 0.62393463 0.35985624
0.66752677 0.57644535 0.65498222
0.51657131 0.68335524 0.33429569
0.40012974 0.61711284 0.68165600
0.56345824 0.34119830 0.69552485
0.54232360 0.27104710 0.58407912
0.82983653 0.78009828 0.69890245
0.12123755 0.36585314 0.67292844
0.16468071 0.64689282 0.62516886
0.69796945 0.47667620 0.76328018
0.46094121 0.62000935 0.77449101
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
0.61466271 0.22893207 0.56067781
0.08167300 0.01537351 0.61894884
0.76826022 0.85806582 0.69499648
0.14795493 0.26889965 0.67435081
0.11637413 0.61403997 0.65902605
0.78580740 0.52049624 0.76915294
0.51107855 0.59536163 0.80946898
0.37325557 0.67052272 0.71949624
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95452265 0.86291371 14.26854393
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33947220 3.39281251 12.57724372
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14694023 5.80644569 14.45267964
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33746068 8.18595582 12.62626801
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92834943 1.18592097 14.44820003
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13545891 3.44144632 12.55887571
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.95962674 6.39690082 15.26743531
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16669501 8.34077845 12.76489733
9.40011388 3.77551834 15.24508249
5.29698517 2.09927664 15.24521884
5.67587395 4.96156482 16.68793801
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95647112 1.82616557 12.94247188
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47667379 4.29479774 13.95962888
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90166982 3.96233177 12.04038484
2.56976642 0.70313717 8.34893544
1.47465043 0.70503439 14.93037730
0.10127243 1.42851371 7.87644740
8.73481088 2.24649451 15.41708430
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66939198 6.69664029 13.17643826
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64863999 9.19707909 13.86100608
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79026058 8.43395520 12.17379822
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03242873 5.26520874 15.89518140
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63199873 1.95128381 13.02446384
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95639438 4.17785586 13.72756249
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84747272 4.25072135 12.05342938
7.35881302 0.96867827 8.43177642
6.51013576 0.94435089 15.25263347
4.91743192 1.83061483 7.91856357
3.83201640 1.44905483 15.52156473
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10533765 7.00155185 13.72092683
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63461199 9.53164301 13.90452604
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72482398 8.84157131 12.16400896
7.52851727 6.07981869 8.43059684
6.50459446 5.61706795 15.34471386
5.03363615 6.65883213 7.83177245
3.89899223 6.01334499 15.96961864
5.49051740 3.32474542 16.29453362
5.28457470 2.64116968 13.68361872
8.08619270 7.60152727 16.37366295
1.18137748 3.56499007 15.76515216
1.60470154 6.30353064 14.64625600
6.80123767 4.64488543 17.88188381
4.49155865 6.04156951 18.14452755
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
5.98947014 2.23078735 13.13538032
0.79584785 0.14980440 14.50053536
7.48617343 8.36126793 16.28215513
1.44172018 2.62024424 15.79847498
1.13398676 5.98340196 15.43945141
7.65715876 5.07188192 18.01946895
4.98011294 5.80139424 18.96398023
3.63712172 6.53378795 16.85612767
--------------------------------------------------------------------------------------------------------
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 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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) : 0.4226290E+04 (-0.2384860E+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 = 45933.80435848
-Hartree energ DENC = -76062.01859374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01528962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01819302
eigenvalues EBANDS = -1917.58930300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.28986079 eV
energy without entropy = 4226.27166778 energy(sigma->0) = 4226.28379645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4652485E+04 (-0.4555977E+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 = 45933.80435848
-Hartree energ DENC = -76062.01859374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01528962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01940924
eigenvalues EBANDS = -6570.07568004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.19530002 eV
energy without entropy = -426.21470927 energy(sigma->0) = -426.20176977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5142126E+03 (-0.5118664E+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 = 45933.80435848
-Hartree energ DENC = -76062.01859374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01528962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175652
eigenvalues EBANDS = -7084.28067661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.40794932 eV
energy without entropy = -940.41970583 energy(sigma->0) = -940.41186816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1236160E+02 (-0.1231588E+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 = 45933.80435848
-Hartree energ DENC = -76062.01859374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01528962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173003
eigenvalues EBANDS = -7096.64224649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.76954569 eV
energy without entropy = -952.78127572 energy(sigma->0) = -952.77345570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4011617E+00 (-0.4006520E+00)
number of electron 560.0000504 magnetization
augmentation part 51.8529992 magnetization
Broyden mixing:
rms(total) = 0.80838E+01 rms(broyden)= 0.80782E+01
rms(prec ) = 0.83974E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -76062.01859374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01528962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172533
eigenvalues EBANDS = -7097.04340347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.17070736 eV
energy without entropy = -953.18243269 energy(sigma->0) = -953.17461580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078562E+03 (-0.4712887E+02)
number of electron 560.0000430 magnetization
augmentation part 42.1499094 magnetization
Broyden mixing:
rms(total) = 0.37409E+01 rms(broyden)= 0.37386E+01
rms(prec ) = 0.37736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
1.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77368.82229300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.73377146
PAW double counting = 45657.14401567 -45260.37282048
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -5742.53025988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31446055 eV
energy without entropy = -845.32605675 energy(sigma->0) = -845.31832595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4364275E+00 (-0.1436672E+01)
number of electron 560.0000426 magnetization
augmentation part 41.5157356 magnetization
Broyden mixing:
rms(total) = 0.14586E+01 rms(broyden)= 0.14584E+01
rms(prec ) = 0.14868E+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 = 45933.80435848
-Hartree energ DENC = -77573.54347466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.34101284
PAW double counting = 64839.43116478 -64442.20635331
entropy T*S EENTRO = 0.01186357
eigenvalues EBANDS = -5548.43377576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87803306 eV
energy without entropy = -844.88989663 energy(sigma->0) = -844.88198758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3341388E+00 (-0.9268333E-01)
number of electron 560.0000427 magnetization
augmentation part 41.7049542 magnetization
Broyden mixing:
rms(total) = 0.60069E+00 rms(broyden)= 0.60067E+00
rms(prec ) = 0.61808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
1.0815 1.0815 2.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77674.85988765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.34536405
PAW double counting = 74669.87737408 -74272.72125693
entropy T*S EENTRO = 0.01161192
eigenvalues EBANDS = -5450.71862917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54389422 eV
energy without entropy = -844.55550613 energy(sigma->0) = -844.54776486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4763629E-01 (-0.4167740E-01)
number of electron 560.0000427 magnetization
augmentation part 41.6449220 magnetization
Broyden mixing:
rms(total) = 0.87557E-01 rms(broyden)= 0.87514E-01
rms(prec ) = 0.99162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.5094 1.0369 1.0369 1.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77802.52074155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.10234057
PAW double counting = 82438.14877398 -82041.51170537
entropy T*S EENTRO = 0.01160804
eigenvalues EBANDS = -5328.24806306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49625793 eV
energy without entropy = -844.50786597 energy(sigma->0) = -844.50012728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1080690E-02 (-0.7065711E-02)
number of electron 560.0000427 magnetization
augmentation part 41.5981164 magnetization
Broyden mixing:
rms(total) = 0.56841E-01 rms(broyden)= 0.56806E-01
rms(prec ) = 0.66405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.5595 1.6859 1.0216 1.0216 0.7120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77829.45347490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.71371546
PAW double counting = 81988.75615473 -81592.09902907
entropy T*S EENTRO = 0.01164706
eigenvalues EBANDS = -5301.94572000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49517724 eV
energy without entropy = -844.50682430 energy(sigma->0) = -844.49905959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3901607E-02 (-0.7501982E-03)
number of electron 560.0000427 magnetization
augmentation part 41.6115159 magnetization
Broyden mixing:
rms(total) = 0.32377E-01 rms(broyden)= 0.32373E-01
rms(prec ) = 0.42594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.4807 2.2520 1.0303 1.0303 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77842.85707484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.85200591
PAW double counting = 81809.34891082 -81412.60793636
entropy T*S EENTRO = 0.01163484
eigenvalues EBANDS = -5288.76034547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49127564 eV
energy without entropy = -844.50291047 energy(sigma->0) = -844.49515391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.3355160E-02 (-0.7059733E-03)
number of electron 560.0000427 magnetization
augmentation part 41.6114568 magnetization
Broyden mixing:
rms(total) = 0.12350E-01 rms(broyden)= 0.12337E-01
rms(prec ) = 0.22740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.9204 2.5071 1.1386 1.1386 0.8979 0.9450 0.9450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77861.91004419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.99286392
PAW double counting = 81492.43134967 -81095.62978805
entropy T*S EENTRO = 0.01162866
eigenvalues EBANDS = -5269.90545996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.48792048 eV
energy without entropy = -844.49954914 energy(sigma->0) = -844.49179670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3566999E-03 (-0.3922185E-03)
number of electron 560.0000427 magnetization
augmentation part 41.6168821 magnetization
Broyden mixing:
rms(total) = 0.13496E-01 rms(broyden)= 0.13491E-01
rms(prec ) = 0.18566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
3.0492 2.5311 1.1150 1.1150 1.2321 1.0802 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77877.35182295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07926086
PAW double counting = 81400.56686451 -81003.71527499
entropy T*S EENTRO = 0.01163428
eigenvalues EBANDS = -5254.60046836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.48827718 eV
energy without entropy = -844.49991145 energy(sigma->0) = -844.49215527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3024598E-02 (-0.2749621E-03)
number of electron 560.0000427 magnetization
augmentation part 41.6161637 magnetization
Broyden mixing:
rms(total) = 0.90674E-02 rms(broyden)= 0.90587E-02
rms(prec ) = 0.12644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
3.4370 2.4957 1.9260 1.0657 1.0657 0.9086 1.0551 1.0117 1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77886.65538736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11016322
PAW double counting = 81451.28054928 -81054.42706296
entropy T*S EENTRO = 0.01163769
eigenvalues EBANDS = -5245.33273111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49130177 eV
energy without entropy = -844.50293946 energy(sigma->0) = -844.49518100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4035083E-02 (-0.8043892E-04)
number of electron 560.0000427 magnetization
augmentation part 41.6149268 magnetization
Broyden mixing:
rms(total) = 0.38302E-02 rms(broyden)= 0.38254E-02
rms(prec ) = 0.61749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
4.9395 2.8004 2.4926 1.0778 1.0778 1.0872 1.0872 0.9141 0.9141 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77896.38516044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14806688
PAW double counting = 81514.78451052 -81117.93275325
entropy T*S EENTRO = 0.01164053
eigenvalues EBANDS = -5235.64317057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49533686 eV
energy without entropy = -844.50697738 energy(sigma->0) = -844.49921703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3192109E-02 (-0.7275855E-04)
number of electron 560.0000427 magnetization
augmentation part 41.6126881 magnetization
Broyden mixing:
rms(total) = 0.37750E-02 rms(broyden)= 0.37726E-02
rms(prec ) = 0.44040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
5.5734 2.7982 2.4534 1.0572 1.0572 1.3328 0.9966 0.9966 1.0035 0.9837
0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77903.03263248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16215114
PAW double counting = 81556.84798180 -81160.00353610
entropy T*S EENTRO = 0.01163837
eigenvalues EBANDS = -5229.00566117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49852897 eV
energy without entropy = -844.51016734 energy(sigma->0) = -844.50240842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1136717E-02 (-0.2237798E-04)
number of electron 560.0000427 magnetization
augmentation part 41.6129260 magnetization
Broyden mixing:
rms(total) = 0.23201E-02 rms(broyden)= 0.23184E-02
rms(prec ) = 0.27988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
5.7627 2.7803 2.4548 1.4879 1.0522 1.0522 0.9793 0.9793 0.9304 0.9304
0.8814 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77904.11101372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15607156
PAW double counting = 81533.68389834 -81136.83834518
entropy T*S EENTRO = 0.01163916
eigenvalues EBANDS = -5227.92344530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49966568 eV
energy without entropy = -844.51130484 energy(sigma->0) = -844.50354540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6092780E-03 (-0.2847800E-05)
number of electron 560.0000427 magnetization
augmentation part 41.6131788 magnetization
Broyden mixing:
rms(total) = 0.14467E-02 rms(broyden)= 0.14464E-02
rms(prec ) = 0.18408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8517
7.0925 3.0239 2.5441 2.3517 0.9699 0.9699 1.1092 1.1092 1.0314 1.0314
0.8539 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77904.57896889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15322047
PAW double counting = 81527.48551793 -81130.64029937
entropy T*S EENTRO = 0.01163992
eigenvalues EBANDS = -5227.45291449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.50027496 eV
energy without entropy = -844.51191488 energy(sigma->0) = -844.50415493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.6967920E-03 (-0.4681986E-05)
number of electron 560.0000427 magnetization
augmentation part 41.6134823 magnetization
Broyden mixing:
rms(total) = 0.62379E-03 rms(broyden)= 0.62277E-03
rms(prec ) = 0.80679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
7.3306 3.3951 2.5991 2.3945 1.2922 0.9895 0.9895 1.0743 1.0743 0.9105
0.9105 0.9299 0.9924 0.9924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77905.19025514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14915117
PAW double counting = 81523.42163228 -81126.57731724
entropy T*S EENTRO = 0.01164013
eigenvalues EBANDS = -5226.83735242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.50097175 eV
energy without entropy = -844.51261188 energy(sigma->0) = -844.50485180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.1539381E-03 (-0.2489615E-05)
number of electron 560.0000427 magnetization
augmentation part 41.6133346 magnetization
Broyden mixing:
rms(total) = 0.54898E-03 rms(broyden)= 0.54814E-03
rms(prec ) = 0.63517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8449
7.7183 3.6485 2.7273 2.4382 1.4231 1.1449 1.1449 0.9602 0.9602 1.0170
1.0170 0.9231 0.9231 0.8136 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77905.31621586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15087890
PAW double counting = 81524.06629501 -81127.22258026
entropy T*S EENTRO = 0.01163997
eigenvalues EBANDS = -5226.71267292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.50112569 eV
energy without entropy = -844.51276566 energy(sigma->0) = -844.50500568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5869842E-04 (-0.4484761E-06)
number of electron 560.0000427 magnetization
augmentation part 41.6133613 magnetization
Broyden mixing:
rms(total) = 0.46893E-03 rms(broyden)= 0.46887E-03
rms(prec ) = 0.51800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8346
7.6317 3.7950 2.7510 2.4255 1.8533 1.1867 1.1867 0.9812 0.9812 1.0488
1.0488 0.8369 0.8879 0.8879 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77905.32384920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15111757
PAW double counting = 81523.34010551 -81126.49577087
entropy T*S EENTRO = 0.01163993
eigenvalues EBANDS = -5226.70595680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.50118439 eV
energy without entropy = -844.51282431 energy(sigma->0) = -844.50506436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2701073E-04 (-0.2753423E-06)
number of electron 560.0000427 magnetization
augmentation part 41.6133605 magnetization
Broyden mixing:
rms(total) = 0.22178E-03 rms(broyden)= 0.22165E-03
rms(prec ) = 0.25659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8764
7.8171 4.2921 2.8815 2.4792 2.1838 1.3184 0.9894 0.9894 1.1226 1.1226
1.0822 1.0822 0.9544 0.9544 0.9123 0.8583 0.8583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77905.30341908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15148806
PAW double counting = 81524.34775319 -81127.50295353
entropy T*S EENTRO = 0.01163997
eigenvalues EBANDS = -5226.72724949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.50121140 eV
energy without entropy = -844.51285137 energy(sigma->0) = -844.50509139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1318377E-04 (-0.1504176E-06)
number of electron 560.0000427 magnetization
augmentation part 41.6133372 magnetization
Broyden mixing:
rms(total) = 0.12297E-03 rms(broyden)= 0.12284E-03
rms(prec ) = 0.14273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
7.9804 4.6452 2.8868 2.5533 2.0757 2.0757 1.0018 1.0018 1.1495 1.1495
1.0743 1.0743 0.9217 0.9217 0.9112 0.9112 0.9060 0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77905.30955972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15205505
PAW double counting = 81524.58503306 -81127.74006812
entropy T*S EENTRO = 0.01164014
eigenvalues EBANDS = -5226.72185446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.50122458 eV
energy without entropy = -844.51286472 energy(sigma->0) = -844.50510463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2861314E-05 (-0.5791266E-07)
number of electron 560.0000427 magnetization
augmentation part 41.6133372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.80435848
-Hartree energ DENC = -77905.32140336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15220254
PAW double counting = 81524.54181424 -81127.69693431
entropy T*S EENTRO = 0.01164012
eigenvalues EBANDS = -5226.71007616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.50122744 eV
energy without entropy = -844.51286757 energy(sigma->0) = -844.50510749
--------------------------------------------------------------------------------------------------------
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 -90.2515 2 -90.2733 3 -90.1266 4 -89.9882 5 -90.0239
6 -90.2260 7 -90.4104 8 -90.1485 9 -90.2211 10 -90.2107
11 -89.9646 12 -90.3508 13 -90.2147 14 -90.2091 15 -90.3894
16 -90.2521 17 -91.0273 18 -90.0007 19 -90.3041 20 -90.1958
21 -90.3233 22 -90.1840 23 -90.1512 24 -90.5306 25 -89.9827
26 -90.4802 27 -90.1921 28 -91.0776 29 -90.6748 30 -90.4431
31 -90.9379 32 -75.4912 33 -76.2338 34 -76.1407 35 -75.9723
36 -76.5046 37 -76.0586 38 -76.1354 39 -75.8540 40 -76.0804
41 -76.1918 42 -76.0889 43 -75.7046 44 -76.1531 45 -76.2409
46 -76.1556 47 -76.5759 48 -75.5185 49 -75.9485 50 -76.0957
51 -76.0607 52 -76.4828 53 -76.1601 54 -76.1491 55 -76.1437
56 -76.0704 57 -76.2458 58 -76.0708 59 -76.2806 60 -76.0894
61 -76.0475 62 -76.3824 63 -75.5193 64 -76.4189 65 -76.1225
66 -76.7824 67 -76.5515 68 -76.3486 69 -76.1052 70 -76.4526
71 -76.0908 72 -76.2603 73 -76.0733 74 -76.4227 75 -76.2221
76 -76.6135 77 -76.2461 78 -76.2078 79 -75.5446 80 -76.0382
81 -76.0833 82 -76.3945 83 -76.5432 84 -76.1622 85 -76.1463
86 -76.7978 87 -76.0701 88 -76.4332 89 -76.0577 90 -76.3418
91 -76.1370 92 -75.8926 93 -76.1518 94 -76.6064 95 -76.0479
96 -76.2864 97 -76.1533 98 -76.2188 99 -75.9174 100 -75.4748
101 -74.7532 102 -38.9788 103 -40.7225 104 -39.0175 105 -40.6911
106 -38.9891 107 -40.7601 108 -39.0208 109 -40.7531 110 -40.2737
111 -40.2500 112 -40.4038 113 -40.0754 114 -39.9932 115 -39.9153
116 -38.8081 117 -39.3316
E-fermi : -1.3264 XC(G=0): -6.1473 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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2 -21.8134 2.00000
3 -21.6795 2.00000
4 -21.6024 2.00000
5 -21.5607 2.00000
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250 -3.2034 2.00000
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253 -3.1352 2.00000
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255 -3.0859 2.00000
256 -3.0703 2.00000
257 -3.0616 2.00000
258 -3.0446 2.00000
259 -3.0277 2.00000
260 -3.0081 2.00000
261 -2.9825 2.00000
262 -2.9695 2.00000
263 -2.9652 2.00000
264 -2.9314 2.00000
265 -2.8736 2.00000
266 -2.8516 2.00000
267 -2.8222 2.00000
268 -2.8048 2.00000
269 -2.7899 2.00000
270 -2.7648 2.00000
271 -2.7239 2.00000
272 -2.6658 2.00000
273 -2.6428 2.00000
274 -2.6182 2.00000
275 -2.6022 2.00000
276 -2.5318 2.00000
277 -2.4612 2.00000
278 -2.4225 2.00000
279 -1.9565 2.00008
280 -1.4951 2.00057
281 2.4454 -0.00000
282 3.0705 -0.00000
283 3.2753 -0.00000
284 3.7455 -0.00000
285 4.3379 0.00000
286 4.3868 0.00000
287 4.4133 0.00000
288 4.4554 0.00000
289 4.6566 0.00000
290 4.7065 0.00000
291 4.8181 0.00000
292 4.9557 0.00000
293 5.1086 0.00000
294 5.2118 0.00000
295 5.2392 0.00000
296 5.3114 0.00000
297 5.3323 0.00000
298 5.3567 0.00000
299 5.4445 0.00000
300 5.5112 0.00000
301 5.5414 0.00000
302 5.6221 0.00000
303 5.7327 0.00000
304 5.7432 0.00000
305 5.8084 0.00000
306 5.8853 0.00000
307 5.9526 0.00000
308 6.0029 0.00000
309 6.0882 0.00000
310 6.1335 0.00000
311 6.1597 0.00000
312 6.1973 0.00000
313 6.2348 0.00000
314 6.2607 0.00000
315 6.3233 0.00000
316 6.3413 0.00000
317 6.3609 0.00000
318 6.3911 0.00000
319 6.4239 0.00000
320 6.4556 0.00000
321 6.5359 0.00000
322 6.5445 0.00000
323 6.5823 0.00000
324 6.6181 0.00000
325 6.6401 0.00000
326 6.6655 0.00000
327 6.7098 0.00000
328 6.7356 0.00000
329 6.7924 0.00000
330 6.7952 0.00000
331 6.8331 0.00000
332 6.8409 0.00000
333 6.8584 0.00000
334 6.8872 0.00000
335 6.9322 0.00000
336 6.9470 0.00000
337 6.9695 0.00000
338 7.0256 0.00000
339 7.0398 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7846 2.00000
3 -21.7195 2.00000
4 -21.6368 2.00000
5 -21.5410 2.00000
6 -21.5041 2.00000
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339 7.0917 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
19.203 26.797 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.797 37.399 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.012 0.075 -0.082 -0.007 -0.033
-7.077 3.881 -0.118 -0.007 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.059 -0.118 -1.968 -0.016 0.046
0.012 -0.007 0.059 6.440 0.021 -0.016 -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 57448.10244 57491.45437-69005.94087 -27.90722 332.47817 -128.48208
Hartree 67498.92768 67217.66966-56811.24844 16.97686 352.59254 -69.40583
E(xc) -2609.01896 -2607.33324 -2608.54092 0.71771 -0.10009 -0.22152
Local ************************117923.03630 28.81180 -696.36914 165.06024
n-local -803.26280 -795.29369 -781.35892 -10.69978 -2.45806 -2.28685
augment 336.36773 331.19655 328.95583 0.36126 0.76445 2.44603
Kinetic 10542.12832 10459.30194 10422.22259 2.83448 10.20061 35.75941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0169221 -32.9563283 -49.2772466 11.0951176 -2.8915168 2.8694067
in kB -16.5777457 -23.7365198 -35.4915248 7.9911657 -2.0825908 2.0666662
external PRESSURE = -25.2685967 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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0.868E+02 -.146E+03 -.688E+03 -.100E+03 0.169E+03 0.660E+03 0.133E+02 -.224E+02 0.276E+02 -.218E-03 0.140E-03 0.571E-03
-.801E+02 0.614E+02 -.912E+03 0.655E+02 -.877E+02 0.928E+03 0.144E+02 0.263E+02 -.162E+02 0.417E-04 -.334E-03 0.494E-03
0.111E+03 -.117E+03 -.804E+03 -.132E+03 0.130E+03 0.785E+03 0.235E+02 -.141E+02 0.179E+02 -.152E-03 -.115E-03 0.225E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.220E-04 -.683E-04 -.929E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.169E-04 -.273E-04 -.114E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.208E-04 -.227E-04 0.502E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 0.905E-05 0.100E-03 -.103E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.874E-05 -.525E-04 0.230E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.744E-04 -.288E-04 -.113E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.202E-04 -.372E-04 0.783E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.751E-04 0.991E-04 -.948E-04
-.304E+02 0.388E+02 -.277E+02 0.359E+02 -.420E+02 0.231E+02 -.553E+01 0.317E+01 0.455E+01 0.265E-04 -.341E-04 0.418E-04
0.456E+02 0.541E+02 -.953E+02 -.515E+02 -.588E+02 0.919E+02 0.579E+01 0.465E+01 0.340E+01 -.412E-04 -.101E-04 0.509E-04
0.480E+02 -.751E+02 -.145E+03 -.530E+02 0.816E+02 0.145E+03 0.502E+01 -.657E+01 0.529E+00 -.239E-04 0.224E-04 0.629E-04
-.251E+02 0.747E+02 -.161E+03 0.275E+02 -.824E+02 0.162E+03 -.233E+01 0.776E+01 -.394E+00 -.256E-04 0.376E-04 0.145E-03
0.277E+02 -.355E+01 -.198E+03 -.319E+02 0.103E+01 0.204E+03 0.412E+01 0.256E+01 -.658E+01 0.716E-05 0.175E-04 0.710E-04
-.860E+02 -.343E+02 -.158E+03 0.935E+02 0.382E+02 0.159E+03 -.753E+01 -.352E+01 -.139E+01 -.235E-04 -.660E-04 0.345E-04
-.255E+02 0.631E+01 -.179E+03 0.291E+02 -.795E+01 0.185E+03 -.391E+01 0.196E+01 -.654E+01 0.437E-05 -.465E-04 -.181E-04
0.442E+02 -.647E+02 -.180E+03 -.448E+02 0.662E+02 0.184E+03 0.135E+01 -.286E+01 -.495E+01 -.165E-04 0.137E-04 0.102E-03
-----------------------------------------------------------------------------------------------
-.915E+02 -.836E+02 0.377E+02 0.561E-12 0.426E-12 0.171E-11 0.915E+02 0.836E+02 -.377E+02 0.133E-03 -.836E-03 0.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.004454 0.075135 0.124301
3.60745 1.20693 7.19747 -0.073245 -0.056859 -0.020795
2.95452 0.86291 14.26854 0.001380 -0.025970 -0.058636
0.94443 3.87244 3.50819 -0.010613 -0.032561 0.025877
0.87618 3.72096 10.83849 -0.105129 0.434066 -0.478665
3.39064 3.61268 5.35788 -0.006194 0.015818 -0.030638
3.33947 3.39281 12.57724 0.095579 0.166832 0.321328
1.22142 6.14950 8.95038 -0.099066 -0.198062 0.245075
3.66488 6.08197 7.18600 -0.021047 0.004628 0.090761
3.14694 5.80645 14.45268 0.042650 0.162014 0.335127
1.07195 8.73013 3.43572 0.005722 -0.004164 0.020150
0.82611 8.53496 10.86184 0.277054 -0.136796 -0.024027
3.47007 8.49364 5.35472 -0.006454 -0.039037 -0.035247
3.33746 8.18596 12.62627 0.027482 -0.087424 0.080004
6.05402 1.68671 9.06180 0.027224 -0.048196 -0.155105
8.43817 0.96283 7.22206 0.072185 -0.020962 -0.052472
7.92835 1.18592 14.44820 -0.044807 -0.014461 0.005631
5.77992 3.59475 3.48153 0.051096 -0.011401 0.036920
5.81259 4.13731 10.80144 -0.203145 0.829721 -0.167752
8.21829 3.38571 5.37797 0.023414 0.042682 -0.032210
8.13546 3.44145 12.55888 -0.032933 0.013071 0.025003
6.12592 6.61369 9.02469 -0.053372 -0.060311 0.158166
8.50051 5.89070 7.14882 0.055371 0.029297 0.071738
7.95963 6.39690 15.26744 -0.660305 -0.183158 0.042782
5.85112 8.47203 3.45956 0.037823 -0.000066 0.049151
5.71534 9.01134 10.85393 0.405037 -0.653885 0.633968
8.31669 8.28469 5.30648 -0.001031 0.010894 -0.058489
8.16670 8.34078 12.76490 -0.052898 0.044744 0.018887
9.40011 3.77552 15.24508 0.017594 -0.022134 0.026254
5.29699 2.09928 15.24522 -0.085709 0.679172 0.386894
5.67587 4.96156 16.68794 -0.270158 0.720572 1.060196
0.66226 0.16681 2.42295 -0.010437 -0.012352 -0.000840
0.75887 0.29854 10.27441 -0.114512 0.018093 -0.092389
2.90234 2.36454 6.28998 0.001638 0.021125 0.010723
2.95647 1.82617 12.94247 -0.020753 0.058795 0.001824
1.46938 2.63659 2.52250 0.008426 0.033662 -0.009262
1.48663 2.71351 9.72389 -0.021563 -0.154689 -0.098525
4.03951 4.78911 6.27773 0.021033 -0.085758 -0.031040
3.47667 4.29480 13.95963 0.058042 0.138822 0.195935
4.49760 3.02877 4.31449 0.036401 -0.020565 -0.013927
4.33448 3.67200 11.26242 -0.486108 -0.657584 1.299599
2.13493 4.26225 4.55615 -0.048030 0.021674 -0.003936
1.90167 3.96233 12.04038 0.001664 0.027207 0.018916
2.56977 0.70314 8.34894 0.036234 -0.003217 -0.040686
1.47465 0.70503 14.93038 -0.071761 -0.008668 0.001895
0.10127 1.42851 7.87645 -0.041077 0.024473 -0.049979
8.73481 2.24649 15.41708 0.021552 0.044050 0.029621
0.45962 5.08884 2.57202 -0.006419 -0.004682 0.006227
0.65559 5.15467 10.10537 -0.239854 0.146782 -0.426539
2.96912 7.25033 6.28584 -0.016119 0.060015 -0.031572
3.66939 6.69664 13.17644 0.059657 0.158464 0.194721
1.58035 7.44972 2.50044 0.004845 -0.009502 -0.003371
1.36834 7.60243 9.65692 -0.025972 0.108228 0.017134
4.07443 9.68731 6.28742 0.020594 -0.041324 -0.002407
3.64864 9.19708 13.86101 -0.019832 -0.042545 -0.035987
4.60886 7.90561 4.34981 0.024526 0.003138 0.002546
4.25067 8.49844 11.33230 0.308031 0.103663 -0.313720
2.24022 9.12930 4.50392 -0.032992 0.024636 0.001624
1.79026 8.43396 12.17380 -0.009889 -0.026921 -0.003741
2.66471 5.64461 8.39878 0.062115 0.021544 -0.085225
0.24468 6.27738 7.66230 -0.017859 0.059946 -0.089422
9.03243 5.26521 15.89518 -0.076258 0.030702 0.043174
5.40179 9.64412 2.45033 0.006569 -0.014236 -0.008382
5.57307 0.80063 10.34514 0.078647 -0.043225 0.214233
7.93010 1.91788 6.01076 -0.027515 0.036201 0.014752
7.63200 1.95128 13.02446 0.019022 0.006469 -0.003492
6.30340 2.32626 2.53849 -0.014955 0.018186 -0.006757
6.38445 3.18246 9.61212 0.067531 -0.072638 0.151319
8.53081 4.35370 6.64493 -0.008829 -0.099991 -0.059361
8.95639 4.17786 13.72756 0.029484 0.021965 0.020914
9.46665 3.22759 4.35691 0.065503 -0.027321 -0.025294
9.18737 3.20005 11.41404 1.192313 -0.315803 -1.838827
6.94432 3.96806 4.55966 -0.056423 0.015724 -0.010556
6.84747 4.25072 12.05343 -0.023967 0.015234 -0.027200
7.35881 0.96868 8.43178 -0.076705 0.023453 0.051851
6.51014 0.94435 15.25263 -0.109039 0.114191 0.023026
4.91743 1.83061 7.91856 0.053258 0.010743 0.054614
3.83202 1.44905 15.52156 0.132627 -0.025359 0.003752
5.36508 4.78358 2.47861 -0.006860 0.004919 -0.029735
5.69316 5.66081 10.26478 -0.188717 0.062669 -0.351706
8.01512 6.79763 5.89224 -0.030816 0.049432 -0.020882
8.10534 7.00155 13.72093 0.058987 -0.095377 0.118238
6.34351 7.18914 2.52059 0.008293 0.011102 -0.006895
6.28342 8.11344 9.62901 -0.013749 0.099695 -0.093509
8.63301 9.22321 6.59846 0.009394 -0.038593 -0.006026
8.63461 9.53164 13.90453 0.009199 0.041902 0.002743
9.56397 8.15141 4.28599 0.073072 -0.024911 -0.011359
9.09184 8.09275 11.38789 -0.693612 0.312452 1.661136
7.04670 8.88143 4.49138 -0.072049 0.044756 -0.027882
6.72482 8.84157 12.16401 -0.016925 0.014744 -0.016847
7.52852 6.07982 8.43060 -0.009792 -0.012263 -0.034364
6.50459 5.61707 15.34471 -0.696660 0.133569 0.909166
5.03364 6.65883 7.83177 -0.014189 0.018047 -0.073053
3.89899 6.01334 15.96962 0.096604 -0.231902 -0.784195
5.49052 3.32475 16.29453 -0.649634 0.897905 -0.073012
5.28457 2.64117 13.68362 -0.055108 -0.068765 -0.010774
8.08619 7.60153 16.37366 0.056294 -0.016739 -0.013043
1.18138 3.56499 15.76515 -0.036133 -0.017853 -0.042357
1.60470 6.30353 14.64626 -0.012787 -0.011197 0.136969
6.80124 4.64489 17.88188 -0.236332 0.048034 0.159932
4.49156 6.04157 18.14453 2.044698 -1.790044 -1.091781
0.96997 1.11061 2.51920 0.002174 -0.015955 -0.008605
1.91101 2.92067 1.70578 0.006805 -0.015726 0.003323
0.89969 5.98315 2.57297 0.008281 0.005688 -0.003806
2.01151 7.69841 1.66639 -0.000672 -0.012181 0.018004
5.73694 0.83651 2.53741 0.004364 -0.012325 -0.023954
6.67964 2.59178 1.68331 0.001982 -0.011290 0.006672
5.73957 5.70577 2.54378 0.013997 0.015367 -0.004678
6.73312 7.44186 1.66745 0.006756 -0.017567 0.013032
5.98947 2.23079 13.13538 -0.007945 -0.014335 -0.038341
0.79585 0.14980 14.50054 -0.055152 -0.021900 -0.011280
7.48617 8.36127 16.28216 0.012213 -0.020198 0.011208
1.44172 2.62024 15.79847 0.008764 0.025464 0.001408
1.13399 5.98340 15.43945 -0.074900 0.041794 0.009119
7.65716 5.07188 18.01947 -0.067721 0.349442 -0.233045
4.98011 5.80139 18.96398 -0.310000 0.314305 -0.261747
3.63712 6.53379 16.85613 0.685981 -1.376172 -1.468213
-----------------------------------------------------------------------------------
total drift: 0.055550 -0.003473 0.026571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.5012274448 eV
energy without entropy= -844.5128675669 energy(sigma->0) = -844.50510749
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 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 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.603 0.917 0.464 1.983
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.951 0.470 2.043
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.975 0.508 2.102
14 0.625 0.991 0.520 2.136
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.928 0.453 1.998
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.936
29 0.623 0.953 0.471 2.047
30 0.624 0.964 0.485 2.073
31 0.591 0.780 0.335 1.706
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 2.978 0.006 4.220
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 2.989 0.006 4.229
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.202
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 2.983 0.006 4.227
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 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.198
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 4.236
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.950 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 2.969 0.004 4.202
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 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.241 2.940 0.006 4.187
93 1.231 3.007 0.005 4.242
94 1.234 2.929 0.006 4.169
95 1.230 2.968 0.004 4.202
96 1.246 2.980 0.010 4.236
97 1.243 2.954 0.011 4.208
98 1.246 2.955 0.011 4.212
99 1.245 2.959 0.011 4.215
100 1.240 2.958 0.009 4.207
101 1.260 2.835 0.008 4.103
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 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
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 0.156
115 0.153 0.006 0.000 0.159
116 0.153 0.005 0.000 0.159
117 0.119 0.004 0.000 0.124
--------------------------------------------------
tot 108.07 238.85 15.91 362.83
total amount of memory used by VASP MPI-rank0 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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): 1068.535
User time (sec): 883.514
System time (sec): 185.021
Elapsed time (sec): 1068.869
Maximum memory used (kb): 942148.
Average memory used (kb): N/A
Minor page faults: 306072
Major page faults: 0
Voluntary context switches: 22021