iterations/neb0_image06_iter72_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 22:58:33
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 0.302 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 1.59 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 0.342 0.346 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
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 0.322 0.593 0.615- 39 1.61 99 1.62 51 1.63 94 1.65
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 0.342 0.840 0.539- 51 1.62 57 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 0.809 0.125 0.618- 66 1.64 76 1.65 47 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 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 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 0.812 0.660 0.654- 92 1.63 97 1.64 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 0.837 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.580 0.513 0.717- 95 1.65 100 1.68 92 1.68 101 1.73 94 2.12
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 0.302 0.185 0.551- 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 0.352 0.438 0.595- 10 1.61 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.513- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 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 0.688 0.562- 14 1.62 10 1.63
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 1.62
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 0.922 0.541 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 0.781 0.202 0.557- 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 0.430 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 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 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 0.829 0.719 0.587- 28 1.66 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 0.878 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
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 0.661 0.592 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.409 0.601 0.674- 117 1.00 10 1.65 31 2.12
95 0.548 0.354 0.696- 30 1.61 31 1.65
96 0.539 0.276 0.584- 110 0.98 30 1.66
97 0.838 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.651 0.629- 114 0.97 10 1.62
100 0.702 0.488 0.766- 115 0.97 31 1.68
101 0.468 0.579 0.767- 116 0.97 31 1.73
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 0.611 0.229 0.562- 96 0.98
111 0.079 0.015 0.619- 45 0.98
112 0.773 0.861 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.790 0.532 0.760- 100 0.97
116 0.518 0.604 0.801- 101 0.97
117 0.378 0.643 0.711- 94 1.00
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
0.301961640 0.088623060 0.608837410
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.341878380 0.345917070 0.536757150
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321819940 0.593076300 0.614520840
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342481330 0.840421290 0.539108350
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808919170 0.125225480 0.618099140
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835137640 0.353947890 0.536269560
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812183560 0.660109670 0.654090860
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836830420 0.856017320 0.545794320
0.963070750 0.388963160 0.651124230
0.537358130 0.227999310 0.652125490
0.579932130 0.512992980 0.716616120
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301640040 0.184857000 0.551351690
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352014880 0.438180760 0.594838560
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195407000 0.406308040 0.513456930
0.263719420 0.072158670 0.356370560
0.150054940 0.071599830 0.637023520
0.010392970 0.146599630 0.336202620
0.897125690 0.231994100 0.658580440
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376989690 0.688075160 0.562219220
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374127230 0.944197860 0.591774720
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183628150 0.864738360 0.519713470
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921980840 0.540668530 0.679097300
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781239890 0.202214180 0.556722350
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919740300 0.429632170 0.586133780
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703480530 0.437583930 0.514369860
0.755190000 0.099409530 0.359906590
0.663505740 0.110281070 0.653498920
0.504645980 0.187864810 0.338000330
0.390244780 0.152719740 0.662165030
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829193470 0.718984330 0.587464140
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878419870 0.979764110 0.595233980
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689771650 0.907031260 0.519316640
0.772605710 0.623934630 0.359856240
0.661095170 0.591843730 0.662422190
0.516571310 0.683355240 0.334295690
0.409484550 0.601219230 0.674456360
0.547544210 0.353743000 0.696256890
0.538839810 0.275854740 0.584190280
0.837867470 0.786006090 0.699544940
0.120020320 0.369747190 0.672901950
0.169395640 0.651292440 0.628691800
0.702000120 0.488288950 0.765964870
0.468194240 0.579434430 0.766630150
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
0.610805440 0.229208090 0.561982100
0.079257180 0.015140200 0.619200520
0.772746640 0.861379950 0.697043260
0.148059080 0.273281430 0.674200060
0.119706490 0.612645980 0.660932330
0.790041260 0.531678680 0.760291710
0.517834960 0.604004130 0.800818800
0.377521010 0.643338680 0.710945310
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
0.30196164 0.08862306 0.60883741
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34187838 0.34591707 0.53675715
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32181994 0.59307630 0.61452084
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34248133 0.84042129 0.53910835
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80891917 0.12522548 0.61809914
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83513764 0.35394789 0.53626956
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81218356 0.66010967 0.65409086
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83683042 0.85601732 0.54579432
0.96307075 0.38896316 0.65112423
0.53735813 0.22799931 0.65212549
0.57993213 0.51299298 0.71661612
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30164004 0.18485700 0.55135169
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35201488 0.43818076 0.59483856
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19540700 0.40630804 0.51345693
0.26371942 0.07215867 0.35637056
0.15005494 0.07159983 0.63702352
0.01039297 0.14659963 0.33620262
0.89712569 0.23199410 0.65858044
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37698969 0.68807516 0.56221922
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37412723 0.94419786 0.59177472
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18362815 0.86473836 0.51971347
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92198084 0.54066853 0.67909730
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78123989 0.20221418 0.55672235
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91974030 0.42963217 0.58613378
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70348053 0.43758393 0.51436986
0.75519000 0.09940953 0.35990659
0.66350574 0.11028107 0.65349892
0.50464598 0.18786481 0.33800033
0.39024478 0.15271974 0.66216503
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82919347 0.71898433 0.58746414
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87841987 0.97976411 0.59523398
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68977165 0.90703126 0.51931664
0.77260571 0.62393463 0.35985624
0.66109517 0.59184373 0.66242219
0.51657131 0.68335524 0.33429569
0.40948455 0.60121923 0.67445636
0.54754421 0.35374300 0.69625689
0.53883981 0.27585474 0.58419028
0.83786747 0.78600609 0.69954494
0.12002032 0.36974719 0.67290195
0.16939564 0.65129244 0.62869180
0.70200012 0.48828895 0.76596487
0.46819424 0.57943443 0.76663015
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
0.61080544 0.22920809 0.56198210
0.07925718 0.01514020 0.61920052
0.77274664 0.86137995 0.69704326
0.14805908 0.27328143 0.67420006
0.11970649 0.61264598 0.66093233
0.79004126 0.53167868 0.76029171
0.51783496 0.60400413 0.80081880
0.37752101 0.64333868 0.71094531
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94241085 0.86357146 14.26364801
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33137234 3.37072662 12.57497475
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13591648 5.77912525 14.39679759
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33724767 8.18933398 12.63005791
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88236725 1.22023715 14.48062886
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13784841 3.44898150 12.56355165
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91417651 6.43231986 15.32383136
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15434340 8.34130669 12.78669467
9.38446957 3.79018150 15.25433010
5.23618957 2.22169824 15.27778730
5.65104425 4.99876775 16.78865314
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93927707 1.80130576 12.91689096
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43014564 4.26977354 13.93568744
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90410834 3.95919556 12.02910465
2.56976642 0.70313717 8.34893544
1.46218335 0.69769166 14.92398318
0.10127243 1.42851371 7.87644740
8.74187980 2.26062475 15.42901180
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67350818 6.70482454 13.17149198
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64561545 9.20056609 13.86390877
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78933145 8.42628730 12.17568087
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98407634 5.26844717 15.90967423
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61265148 1.97043968 13.04271306
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96224380 4.18647335 13.73175464
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85493940 4.26395784 12.05049248
7.35881302 0.96867827 8.43177642
6.46541225 1.07461404 15.30996358
4.91743192 1.83061483 7.91856357
3.80267001 1.48815002 15.51299043
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07992651 7.00601339 13.76292188
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.55960431 9.54713501 13.94495121
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72135568 8.83840285 12.16638406
7.52851727 6.07981869 8.43059684
6.44192289 5.76711470 15.51901509
5.03363615 6.65883213 7.83177245
3.99014849 5.85847257 15.80094778
5.33544600 3.44698499 16.31168362
5.25062754 2.68801686 13.68622294
8.16444875 7.65909486 16.38871500
1.16951640 3.60293494 15.76453156
1.65064532 6.34640195 14.72879031
6.84051381 4.75804378 17.94477987
4.56223450 5.64619450 17.96036583
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
5.95188367 2.23347698 13.16593680
0.77230732 0.14753095 14.50643164
7.52989054 8.39356187 16.33010644
1.44273505 2.66294170 15.79494326
1.16645834 5.96981848 15.48411113
7.69841485 5.18084720 17.81187089
5.04594956 5.88560952 18.76132658
3.67868553 6.26889797 16.65579922
--------------------------------------------------------------------------------------------------------
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 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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) : 0.4239616E+04 (-0.2386334E+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 = 45983.14717489
-Hartree energ DENC = -76089.99981286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24769238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00343406
eigenvalues EBANDS = -1926.83597187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.61556488 eV
energy without entropy = 4239.61899895 energy(sigma->0) = 4239.61670957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4668106E+04 (-0.4571133E+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 = 45983.14717489
-Hartree energ DENC = -76089.99981286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24769238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02591345
eigenvalues EBANDS = -6594.97150036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.49061609 eV
energy without entropy = -428.51652954 energy(sigma->0) = -428.49925390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139889E+03 (-0.5117588E+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 = 45983.14717489
-Hartree energ DENC = -76089.99981286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24769238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09000000
eigenvalues EBANDS = -7109.02449483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.47952402 eV
energy without entropy = -942.56952402 energy(sigma->0) = -942.50952402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224649E+02 (-0.1220078E+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 = 45983.14717489
-Hartree energ DENC = -76089.99981286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24769238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09431386
eigenvalues EBANDS = -7121.27529906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.72601438 eV
energy without entropy = -954.82032824 energy(sigma->0) = -954.75745234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4009222E+00 (-0.4003931E+00)
number of electron 560.0000181 magnetization
augmentation part 51.8970176 magnetization
Broyden mixing:
rms(total) = 0.81146E+01 rms(broyden)= 0.81090E+01
rms(prec ) = 0.84266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -76089.99981286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24769238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09164596
eigenvalues EBANDS = -7121.67355332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12693654 eV
energy without entropy = -955.21858250 energy(sigma->0) = -955.15748520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079544E+03 (-0.4699606E+02)
number of electron 560.0000159 magnetization
augmentation part 42.2636114 magnetization
Broyden mixing:
rms(total) = 0.37541E+01 rms(broyden)= 0.37517E+01
rms(prec ) = 0.37878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77409.08641661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03244974
PAW double counting = 45844.82341244 -45448.17799333
entropy T*S EENTRO = 0.11875361
eigenvalues EBANDS = -5754.74706744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17251571 eV
energy without entropy = -847.29126931 energy(sigma->0) = -847.21210024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5138810E+00 (-0.1497258E+01)
number of electron 560.0000155 magnetization
augmentation part 41.5789070 magnetization
Broyden mixing:
rms(total) = 0.14736E+01 rms(broyden)= 0.14734E+01
rms(prec ) = 0.15018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2524 1.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77626.57996806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15611612
PAW double counting = 65367.04998829 -64970.09822027
entropy T*S EENTRO = 0.01217706
eigenvalues EBANDS = -5548.06307377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65863475 eV
energy without entropy = -846.67081181 energy(sigma->0) = -846.66269377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3409218E+00 (-0.1258167E+00)
number of electron 560.0000155 magnetization
augmentation part 41.7779414 magnetization
Broyden mixing:
rms(total) = 0.58692E+00 rms(broyden)= 0.58690E+00
rms(prec ) = 0.60480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
1.0944 1.0944 2.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77730.02515952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.26422082
PAW double counting = 75756.99351851 -75360.05328107
entropy T*S EENTRO = 0.01160912
eigenvalues EBANDS = -5448.37296674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31771299 eV
energy without entropy = -846.32932211 energy(sigma->0) = -846.32158270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6457255E-01 (-0.5431415E-01)
number of electron 560.0000156 magnetization
augmentation part 41.7212235 magnetization
Broyden mixing:
rms(total) = 0.10087E+00 rms(broyden)= 0.10080E+00
rms(prec ) = 0.11239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
2.5024 1.2124 1.1027 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77854.79453615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84287173
PAW double counting = 83155.81669852 -82759.42808288
entropy T*S EENTRO = 0.01263902
eigenvalues EBANDS = -5328.56707657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25314045 eV
energy without entropy = -846.26577946 energy(sigma->0) = -846.25735345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4644614E-02 (-0.6646621E-02)
number of electron 560.0000155 magnetization
augmentation part 41.6850682 magnetization
Broyden mixing:
rms(total) = 0.70183E-01 rms(broyden)= 0.70166E-01
rms(prec ) = 0.79978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
2.5696 1.4627 1.0356 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77878.23923619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43757882
PAW double counting = 82900.36705845 -82503.98407931
entropy T*S EENTRO = 0.01183932
eigenvalues EBANDS = -5305.70600280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24849583 eV
energy without entropy = -846.26033516 energy(sigma->0) = -846.25244227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5993242E-02 (-0.1869116E-02)
number of electron 560.0000155 magnetization
augmentation part 41.6884937 magnetization
Broyden mixing:
rms(total) = 0.35385E-01 rms(broyden)= 0.35374E-01
rms(prec ) = 0.45860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
2.5341 2.0029 1.0034 1.0034 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77896.89680804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70093049
PAW double counting = 82648.89067608 -82252.42182895
entropy T*S EENTRO = 0.01173228
eigenvalues EBANDS = -5287.39155033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24250259 eV
energy without entropy = -846.25423487 energy(sigma->0) = -846.24641335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3447120E-02 (-0.3662303E-03)
number of electron 560.0000155 magnetization
augmentation part 41.6855471 magnetization
Broyden mixing:
rms(total) = 0.14336E-01 rms(broyden)= 0.14331E-01
rms(prec ) = 0.26292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
2.9090 2.5004 1.1570 1.1570 0.9217 1.0022 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77913.10537976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82916258
PAW double counting = 82317.77420769 -81921.25085891
entropy T*S EENTRO = 0.01179173
eigenvalues EBANDS = -5271.36232469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23905547 eV
energy without entropy = -846.25084720 energy(sigma->0) = -846.24298605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.5539706E-03 (-0.4896136E-03)
number of electron 560.0000155 magnetization
augmentation part 41.6887377 magnetization
Broyden mixing:
rms(total) = 0.12552E-01 rms(broyden)= 0.12545E-01
rms(prec ) = 0.18450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
2.8563 2.5632 1.5161 1.0649 1.0649 0.9987 0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77933.69316097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95523882
PAW double counting = 82135.87279439 -81739.28747758
entropy T*S EENTRO = 0.01187274
eigenvalues EBANDS = -5250.96211478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23850150 eV
energy without entropy = -846.25037424 energy(sigma->0) = -846.24245908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4108588E-02 (-0.3491143E-03)
number of electron 560.0000155 magnetization
augmentation part 41.6887026 magnetization
Broyden mixing:
rms(total) = 0.72970E-02 rms(broyden)= 0.72854E-02
rms(prec ) = 0.11037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
3.1849 2.6796 2.0443 1.0138 1.0138 1.1212 1.1212 1.0188 0.7714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77946.13450283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98125360
PAW double counting = 82214.76515840 -81818.18771161
entropy T*S EENTRO = 0.01194457
eigenvalues EBANDS = -5238.54309811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24261009 eV
energy without entropy = -846.25455466 energy(sigma->0) = -846.24659161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3894231E-02 (-0.8774327E-04)
number of electron 560.0000155 magnetization
augmentation part 41.6862631 magnetization
Broyden mixing:
rms(total) = 0.43858E-02 rms(broyden)= 0.43821E-02
rms(prec ) = 0.62954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
4.5002 2.6341 2.3914 1.0957 1.0957 1.0307 1.0307 1.0326 1.0326 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77955.88218648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02369455
PAW double counting = 82246.04250660 -81849.46909799
entropy T*S EENTRO = 0.01204957
eigenvalues EBANDS = -5228.83781645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24650432 eV
energy without entropy = -846.25855389 energy(sigma->0) = -846.25052084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2247893E-02 (-0.3435024E-04)
number of electron 560.0000155 magnetization
augmentation part 41.6868576 magnetization
Broyden mixing:
rms(total) = 0.32929E-02 rms(broyden)= 0.32913E-02
rms(prec ) = 0.42474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
5.4540 2.7144 2.4831 1.5542 1.0423 1.0423 1.1941 1.1421 1.1421 0.9187
0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77960.92674332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03430463
PAW double counting = 82265.81622956 -81869.24087567
entropy T*S EENTRO = 0.01211172
eigenvalues EBANDS = -5223.80812503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24875221 eV
energy without entropy = -846.26086394 energy(sigma->0) = -846.25278945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1958082E-02 (-0.1171443E-04)
number of electron 560.0000155 magnetization
augmentation part 41.6863644 magnetization
Broyden mixing:
rms(total) = 0.16639E-02 rms(broyden)= 0.16629E-02
rms(prec ) = 0.22059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8435
6.3648 2.9493 2.4424 2.1258 1.1703 1.1703 1.0215 1.0215 1.0546 1.0546
0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77963.17518309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03412114
PAW double counting = 82265.77378146 -81869.20043831
entropy T*S EENTRO = 0.01212078
eigenvalues EBANDS = -5221.55945815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25071030 eV
energy without entropy = -846.26283107 energy(sigma->0) = -846.25475056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.7750654E-03 (-0.6259939E-05)
number of electron 560.0000155 magnetization
augmentation part 41.6864321 magnetization
Broyden mixing:
rms(total) = 0.96784E-03 rms(broyden)= 0.96685E-03
rms(prec ) = 0.12799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
6.8834 3.0149 2.7193 2.3679 1.0123 1.0123 1.2063 1.2063 1.1283 1.1283
1.0353 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77964.01691435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03047294
PAW double counting = 82262.13347320 -81865.55921798
entropy T*S EENTRO = 0.01214906
eigenvalues EBANDS = -5220.71579412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25148536 eV
energy without entropy = -846.26363442 energy(sigma->0) = -846.25553505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.4144989E-03 (-0.2703808E-05)
number of electron 560.0000155 magnetization
augmentation part 41.6866749 magnetization
Broyden mixing:
rms(total) = 0.56592E-03 rms(broyden)= 0.56519E-03
rms(prec ) = 0.72613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
7.3322 3.4989 2.6631 2.3805 1.2655 1.2655 1.1657 1.1657 0.9991 0.9991
0.9808 0.8392 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77964.27363091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02941440
PAW double counting = 82258.93135103 -81862.35548420
entropy T*S EENTRO = 0.01216796
eigenvalues EBANDS = -5220.46006402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25189986 eV
energy without entropy = -846.26406782 energy(sigma->0) = -846.25595585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1125212E-03 (-0.6908406E-06)
number of electron 560.0000155 magnetization
augmentation part 41.6866408 magnetization
Broyden mixing:
rms(total) = 0.53842E-03 rms(broyden)= 0.53832E-03
rms(prec ) = 0.61843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
7.5178 3.5297 2.6513 2.3779 1.4867 1.4867 1.0168 1.0168 1.1255 1.1255
1.0459 1.0459 0.9420 0.8150 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77964.40925915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02920607
PAW double counting = 82258.98248748 -81862.40657185
entropy T*S EENTRO = 0.01217068
eigenvalues EBANDS = -5220.32439150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25201238 eV
energy without entropy = -846.26418306 energy(sigma->0) = -846.25606927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5576413E-04 (-0.4886341E-06)
number of electron 560.0000155 magnetization
augmentation part 41.6865723 magnetization
Broyden mixing:
rms(total) = 0.33395E-03 rms(broyden)= 0.33382E-03
rms(prec ) = 0.38746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
8.0395 4.4653 2.9163 2.5282 2.3003 1.1819 1.1819 1.0060 1.0060 1.1172
1.1172 1.1461 0.9708 0.8801 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77964.43659542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03009017
PAW double counting = 82258.95360588 -81862.37755783
entropy T*S EENTRO = 0.01217187
eigenvalues EBANDS = -5220.29812869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25206815 eV
energy without entropy = -846.26424001 energy(sigma->0) = -846.25612543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3154523E-04 (-0.3201034E-06)
number of electron 560.0000155 magnetization
augmentation part 41.6865843 magnetization
Broyden mixing:
rms(total) = 0.14523E-03 rms(broyden)= 0.14511E-03
rms(prec ) = 0.16964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9335
8.0641 4.4846 2.8846 2.5734 2.3516 1.2418 1.2418 1.0221 1.0221 1.1120
1.0978 1.0978 0.9940 0.9940 0.9113 0.8882 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77964.46906536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03036058
PAW double counting = 82258.51613327 -81861.93977902
entropy T*S EENTRO = 0.01217516
eigenvalues EBANDS = -5220.26627020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25209969 eV
energy without entropy = -846.26427485 energy(sigma->0) = -846.25615808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2361223E-05 (-0.1291622E-06)
number of electron 560.0000155 magnetization
augmentation part 41.6865843 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.14717489
-Hartree energ DENC = -77964.48009933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03042973
PAW double counting = 82258.70034924 -81862.12413849
entropy T*S EENTRO = 0.01217718
eigenvalues EBANDS = -5220.25516628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25210205 eV
energy without entropy = -846.26427923 energy(sigma->0) = -846.25616111
--------------------------------------------------------------------------------------------------------
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 -90.1951 2 -90.2321 3 -90.0816 4 -89.9741 5 -89.9298
6 -90.1981 7 -90.2865 8 -90.0943 9 -90.1787 10 -89.9665
11 -89.9536 12 -90.2947 13 -90.1882 14 -90.1674 15 -90.3356
16 -90.2108 17 -90.9792 18 -89.9872 19 -90.2282 20 -90.1678
21 -90.2738 22 -90.1253 23 -90.1093 24 -90.4437 25 -89.9723
26 -90.4191 27 -90.1657 28 -91.1244 29 -90.6141 30 -90.4143
31 -90.2171 32 -75.4863 33 -76.1811 34 -76.1057 35 -75.9260
36 -76.4982 37 -75.9843 38 -76.1003 39 -75.8180 40 -76.0602
41 -76.0728 42 -76.0677 43 -75.6246 44 -76.1041 45 -76.1640
46 -76.1079 47 -76.5375 48 -75.5106 49 -75.8821 50 -76.0612
51 -76.0890 52 -76.4812 53 -76.1065 54 -76.1153 55 -76.1022
56 -76.0520 57 -76.1724 58 -76.0516 59 -76.2316 60 -76.0387
61 -76.0006 62 -76.3717 63 -75.5165 64 -76.3637 65 -76.0889
66 -76.7227 67 -76.5447 68 -76.2847 69 -76.0687 70 -76.4083
71 -76.0699 72 -76.1990 73 -76.0520 74 -76.3358 75 -76.1734
76 -76.4927 77 -76.1987 78 -76.1340 79 -75.5382 80 -75.9639
81 -76.0503 82 -76.3347 83 -76.5412 84 -76.1023 85 -76.1111
86 -76.7111 87 -76.0515 88 -76.3661 89 -76.0387 90 -76.2853
91 -76.0855 92 -75.8110 93 -76.1024 94 -76.5485 95 -76.0867
96 -76.3108 97 -76.0853 98 -76.2230 99 -75.9450 100 -75.1865
101 -75.7852 102 -38.9737 103 -40.7198 104 -39.0116 105 -40.6958
106 -38.9854 107 -40.7557 108 -39.0159 109 -40.7557 110 -40.2516
111 -40.1867 112 -40.3944 113 -40.0968 114 -40.0723 115 -39.6310
116 -39.9862 117 -40.0120
E-fermi : -1.8690 XC(G=0): -6.1280 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7680 2.00000
3 -21.6910 2.00000
4 -21.5662 2.00000
5 -21.5632 2.00000
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160 -5.3001 2.00000
161 -5.2540 2.00000
162 -5.2256 2.00000
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200 -4.3104 2.00000
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203 -4.2334 2.00000
204 -4.2116 2.00000
205 -4.2032 2.00000
206 -4.1818 2.00000
207 -4.1721 2.00000
208 -4.1446 2.00000
209 -4.1203 2.00000
210 -4.0984 2.00000
211 -4.0870 2.00000
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215 -3.9798 2.00000
216 -3.9307 2.00000
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232 -3.5815 2.00000
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240 -3.4261 2.00000
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244 -3.3330 2.00000
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248 -3.2133 2.00000
249 -3.2105 2.00000
250 -3.1847 2.00000
251 -3.1514 2.00000
252 -3.1421 2.00000
253 -3.1284 2.00000
254 -3.0875 2.00000
255 -3.0613 2.00000
256 -3.0607 2.00000
257 -3.0341 2.00000
258 -3.0323 2.00000
259 -3.0115 2.00000
260 -2.9961 2.00000
261 -2.9627 2.00000
262 -2.9523 2.00000
263 -2.9421 2.00000
264 -2.9104 2.00000
265 -2.8488 2.00000
266 -2.8139 2.00000
267 -2.7768 2.00000
268 -2.7651 2.00000
269 -2.7600 2.00000
270 -2.7526 2.00000
271 -2.7015 2.00000
272 -2.6534 2.00000
273 -2.6181 2.00000
274 -2.6045 2.00000
275 -2.5880 2.00000
276 -2.5727 2.00001
277 -2.5139 2.00005
278 -2.4480 2.00033
279 -2.3837 2.00166
280 -2.0394 2.00446
281 2.6663 -0.00000
282 3.0956 -0.00000
283 3.6740 0.00000
284 4.0871 0.00000
285 4.3735 0.00000
286 4.4026 0.00000
287 4.4608 0.00000
288 4.5883 0.00000
289 4.6819 0.00000
290 4.8780 0.00000
291 4.9605 0.00000
292 5.0990 0.00000
293 5.1551 0.00000
294 5.2470 0.00000
295 5.2756 0.00000
296 5.3565 0.00000
297 5.3881 0.00000
298 5.4453 0.00000
299 5.5264 0.00000
300 5.5540 0.00000
301 5.6676 0.00000
302 5.7303 0.00000
303 5.7703 0.00000
304 5.8585 0.00000
305 5.8925 0.00000
306 5.9650 0.00000
307 6.0158 0.00000
308 6.0584 0.00000
309 6.1438 0.00000
310 6.2170 0.00000
311 6.2201 0.00000
312 6.2545 0.00000
313 6.3333 0.00000
314 6.3596 0.00000
315 6.3827 0.00000
316 6.4250 0.00000
317 6.4566 0.00000
318 6.4817 0.00000
319 6.4995 0.00000
320 6.5439 0.00000
321 6.5826 0.00000
322 6.6252 0.00000
323 6.6365 0.00000
324 6.6608 0.00000
325 6.7066 0.00000
326 6.7087 0.00000
327 6.7636 0.00000
328 6.7852 0.00000
329 6.8158 0.00000
330 6.8397 0.00000
331 6.8587 0.00000
332 6.8985 0.00000
333 6.9151 0.00000
334 6.9617 0.00000
335 6.9923 0.00000
336 7.0023 0.00000
337 7.0591 0.00000
338 7.0882 0.00000
339 7.1079 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1842 2.00000
2 -21.7811 2.00000
3 -21.6742 2.00000
4 -21.6048 2.00000
5 -21.5247 2.00000
6 -21.5103 2.00000
7 -21.4532 2.00000
8 -21.3804 2.00000
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20 -20.8316 2.00000
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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
19.197 26.788 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.788 37.386 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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-0.002 -0.002 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.010 0.074 -0.081 -0.006 -0.033
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0.198 -0.116 5.980 0.059 -0.118 -1.968 -0.015 0.046
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-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-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 57472.15609 57295.83002-68785.02731 8.29439 332.55839 -127.09153
Hartree 67517.85696 67066.16551-56619.50969 35.55981 323.07010 -25.94559
E(xc) -2610.95316 -2609.51846 -2610.69900 0.79025 -0.15645 -0.34489
Local ************************117510.09748 -18.71161 -657.17008 109.31983
n-local -804.08283 -795.66877 -781.39449 -9.43324 -0.64011 -4.17601
augment 336.61904 331.70678 329.35047 -0.43101 0.18783 3.22891
Kinetic 10549.90949 10470.22594 10431.59070 -8.37457 2.32501 48.45784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6552042 -25.5832520 -41.9946581 7.6940197 0.1746902 3.4485475
in kB -11.9957715 -18.4261233 -30.2463013 5.5415533 0.1258192 2.4837875
external PRESSURE = -20.2227320 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
-----------------------------------------------------------------------------------------------
0.522E+01 0.111E+02 0.736E+02 -.477E+01 -.103E+02 -.734E+02 -.451E+00 -.753E+00 -.950E-01 -.121E-03 -.122E-03 -.366E-04
0.222E+01 0.779E+01 0.231E+03 -.236E+01 -.757E+01 -.231E+03 0.721E-01 -.271E+00 -.367E+00 0.682E-05 -.444E-04 0.235E-03
0.399E+02 0.575E+02 -.455E+03 -.399E+02 -.584E+02 0.455E+03 -.415E-01 0.997E+00 -.207E+00 -.973E-04 0.238E-04 0.345E-03
0.226E+01 -.920E+01 0.508E+03 -.259E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 0.573E-04 -.198E-03 0.421E-03
0.200E+02 -.134E+01 -.755E+02 -.171E+02 0.234E+01 0.762E+02 -.309E+01 -.607E+00 -.140E+01 -.175E-03 -.597E-04 -.438E-04
0.815E+01 0.273E+00 0.375E+03 -.796E+01 -.100E+00 -.375E+03 -.191E+00 -.157E+00 0.239E+00 -.785E-04 -.734E-04 0.521E-03
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0.895E+02 -.470E+02 0.891E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.262E-03 -.308E-03 0.541E-03
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.220E-04 0.197E-04 0.448E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.263E-04 -.714E-04 -.369E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.155E-05 -.559E-05 0.990E-04
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.382E-04 0.622E-04 0.313E-04
-.318E+02 0.429E+02 -.300E+02 0.373E+02 -.463E+02 0.257E+02 -.548E+01 0.350E+01 0.431E+01 0.113E-03 -.599E-04 0.166E-04
0.472E+02 0.540E+02 -.951E+02 -.531E+02 -.586E+02 0.918E+02 0.590E+01 0.461E+01 0.330E+01 0.651E-05 0.853E-04 0.106E-03
0.505E+02 -.752E+02 -.148E+03 -.557E+02 0.816E+02 0.148E+03 0.528E+01 -.635E+01 0.273E+00 0.534E-04 -.570E-04 0.957E-04
-.249E+02 0.760E+02 -.160E+03 0.274E+02 -.837E+02 0.160E+03 -.245E+01 0.777E+01 -.369E+00 -.823E-04 0.801E-04 0.215E-03
0.310E+02 0.347E+00 -.196E+03 -.354E+02 -.340E+01 0.203E+03 0.430E+01 0.305E+01 -.638E+01 -.734E-05 -.330E-04 0.130E-03
-.876E+02 -.344E+02 -.144E+03 0.955E+02 0.380E+02 0.143E+03 -.759E+01 -.361E+01 0.941E+00 -.348E-04 -.137E-03 0.104E-03
-.233E+02 -.390E+02 -.191E+03 0.277E+02 0.410E+02 0.198E+03 -.415E+01 -.215E+01 -.714E+01 0.611E-04 -.106E-03 0.804E-05
0.516E+02 -.656E+02 -.195E+03 -.538E+02 0.684E+02 0.201E+03 0.217E+01 -.302E+01 -.656E+01 -.196E-04 -.511E-04 0.161E-03
-----------------------------------------------------------------------------------------------
-.105E+03 -.778E+02 0.635E+02 0.554E-12 -.369E-12 0.321E-11 0.105E+03 0.779E+02 -.635E+02 0.208E-02 -.249E-02 0.365E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.001500 0.101692 0.144197
3.60745 1.20693 7.19747 -0.073017 -0.054878 0.004998
2.94241 0.86357 14.26365 -0.006767 0.008529 0.008488
0.94443 3.87244 3.50819 -0.011881 -0.033724 0.050720
0.87618 3.72096 10.83849 -0.214637 0.389241 -0.654378
3.39064 3.61268 5.35788 -0.005360 0.015254 -0.004163
3.33137 3.37073 12.57497 0.218444 -0.008570 -0.266319
1.22142 6.14950 8.95038 -0.103400 -0.210167 0.267942
3.66488 6.08197 7.18600 -0.017709 0.003878 0.118556
3.13592 5.77913 14.39680 -0.027896 0.027530 0.000061
1.07195 8.73013 3.43572 0.003524 -0.002719 0.048715
0.82611 8.53496 10.86184 0.284447 -0.143586 0.023969
3.47007 8.49364 5.35472 -0.006140 -0.040477 -0.007154
3.33725 8.18933 12.63006 0.039925 0.088945 -0.130977
6.05402 1.68671 9.06180 0.028505 -0.033657 -0.134150
8.43817 0.96283 7.22206 0.074546 -0.017922 -0.027607
7.88237 1.22024 14.48063 -0.015634 0.001128 -0.013670
5.77992 3.59475 3.48153 0.051584 -0.013111 0.062450
5.81259 4.13731 10.80144 -0.202609 0.827582 -0.081177
8.21829 3.38571 5.37797 0.024022 0.040525 -0.006251
8.13785 3.44898 12.56355 -0.032395 0.022686 -0.051484
6.12592 6.61369 9.02469 -0.058864 -0.069663 0.191374
8.50051 5.89070 7.14882 0.056371 0.031169 0.099302
7.91418 6.43232 15.32383 0.047716 0.054296 -0.029707
5.85112 8.47203 3.45956 0.038511 -0.000635 0.079250
5.71534 9.01134 10.85393 0.392242 -0.676628 0.641150
8.31669 8.28469 5.30648 -0.000786 0.006800 -0.030812
8.15434 8.34131 12.78669 -0.024631 0.016513 -0.036044
9.38447 3.79018 15.25433 -0.022321 0.073920 -0.008908
5.23619 2.22170 15.27779 -0.012673 -0.057684 0.006336
5.65104 4.99877 16.78865 -0.060369 0.138080 0.387089
0.66226 0.16681 2.42295 -0.010116 -0.011649 -0.011186
0.75887 0.29854 10.27441 -0.105572 0.005557 -0.084492
2.90234 2.36454 6.28998 0.001383 0.026094 -0.002215
2.93928 1.80131 12.91689 0.038887 0.085795 0.050020
1.46938 2.63659 2.52250 0.009939 0.029191 -0.018025
1.48663 2.71351 9.72389 -0.035469 -0.191472 -0.144686
4.03951 4.78911 6.27773 0.019980 -0.092938 -0.044469
3.43015 4.26977 13.93569 0.006059 -0.114921 0.015502
4.49760 3.02877 4.31449 0.042361 -0.020924 -0.026976
4.33448 3.67200 11.26242 -0.503245 -0.709399 1.319488
2.13493 4.26225 4.55615 -0.054532 0.021799 -0.017199
1.90411 3.95920 12.02910 0.000555 0.033152 0.083525
2.56977 0.70314 8.34894 0.042118 -0.007061 -0.052950
1.46218 0.69769 14.92398 -0.058641 0.028801 0.009533
0.10127 1.42851 7.87645 -0.050161 0.018888 -0.063233
8.74188 2.26062 15.42901 -0.061939 -0.012793 0.057642
0.45962 5.08884 2.57202 -0.005532 -0.000742 -0.002845
0.65559 5.15467 10.10537 -0.254132 0.169567 -0.445689
2.96912 7.25033 6.28584 -0.016954 0.066969 -0.045780
3.67351 6.70482 13.17149 0.007402 0.005006 -0.082236
1.58035 7.44972 2.50044 0.007480 -0.013857 -0.014597
1.36834 7.60243 9.65692 -0.027685 0.112081 0.008788
4.07443 9.68731 6.28742 0.020143 -0.048767 -0.015764
3.64562 9.20057 13.86391 0.034403 -0.066675 0.034985
4.60886 7.90561 4.34981 0.031235 0.003172 -0.012336
4.25067 8.49844 11.33230 0.261466 0.120902 -0.250990
2.24022 9.12930 4.50392 -0.039764 0.024353 -0.012837
1.78933 8.42629 12.17568 -0.029404 0.000771 -0.009590
2.66471 5.64461 8.39878 0.065858 0.023949 -0.097793
0.24468 6.27738 7.66230 -0.022969 0.060480 -0.102232
8.98408 5.26845 15.90967 -0.129049 -0.002048 0.023513
5.40179 9.64412 2.45033 0.005159 -0.013281 -0.020724
5.57307 0.80063 10.34514 0.086293 -0.046409 0.216412
7.93010 1.91788 6.01076 -0.028568 0.041060 0.002530
7.61265 1.97044 13.04271 -0.027969 0.037603 0.027280
6.30340 2.32626 2.53849 -0.015120 0.013546 -0.014984
6.38445 3.18246 9.61212 0.082141 -0.084180 0.144573
8.53081 4.35370 6.64493 -0.009845 -0.106803 -0.072501
8.96224 4.18647 13.73175 -0.023985 0.020713 -0.075943
9.46665 3.22759 4.35691 0.071998 -0.026308 -0.037972
9.18737 3.20005 11.41404 1.076295 -0.342779 -1.693186
6.94432 3.96806 4.55966 -0.063328 0.015926 -0.023990
6.85494 4.26396 12.05049 -0.056685 0.002784 -0.052820
7.35881 0.96868 8.43178 -0.072010 0.019955 0.040408
6.46541 1.07461 15.30996 -0.024565 0.059786 -0.021129
4.91743 1.83061 7.91856 0.047772 0.006965 0.043054
3.80267 1.48815 15.51299 -0.032628 -0.003905 -0.008437
5.36508 4.78358 2.47861 -0.008100 0.009334 -0.039280
5.69316 5.66081 10.26478 -0.199996 0.088077 -0.385445
8.01512 6.79763 5.89224 -0.031777 0.055665 -0.034484
8.07993 7.00601 13.76292 -0.006475 0.011409 -0.077764
6.34351 7.18914 2.52059 0.008202 0.007783 -0.017835
6.28342 8.11344 9.62901 -0.012851 0.103711 -0.100071
8.63301 9.22321 6.59846 0.008432 -0.045371 -0.018236
8.55960 9.54714 13.94495 0.102041 -0.045670 -0.021559
9.56397 8.15141 4.28599 0.080585 -0.023668 -0.025428
9.09184 8.09275 11.38789 -0.979787 0.344832 2.144438
7.04670 8.88143 4.49138 -0.079692 0.044863 -0.042397
6.72136 8.83840 12.16638 -0.071080 0.005245 -0.074541
7.52852 6.07982 8.43060 -0.002056 -0.013673 -0.049641
6.44192 5.76711 15.51902 -0.031725 0.057675 0.082506
5.03364 6.65883 7.83177 -0.021671 0.018204 -0.088980
3.99015 5.85847 15.80095 0.050968 0.149529 0.258558
5.33545 3.44698 16.31168 0.018933 -0.021414 -0.061396
5.25063 2.68802 13.68622 0.007890 0.014243 -0.000911
8.16445 7.65909 16.38871 0.002148 -0.022393 0.035369
1.16952 3.60293 15.76453 0.030956 0.012921 0.018045
1.65065 6.34640 14.72879 -0.238247 0.089877 -0.111734
6.84051 4.75804 17.94478 0.139128 -0.014199 0.073505
4.56223 5.64619 17.96037 0.192129 -0.104557 -0.461639
0.96997 1.11061 2.51920 0.001962 -0.015780 -0.006013
1.91101 2.92067 1.70578 0.006098 -0.015771 0.006921
0.89969 5.98315 2.57297 0.006784 0.002109 -0.000568
2.01151 7.69841 1.66639 -0.001861 -0.011977 0.024391
5.73694 0.83651 2.53741 0.005083 -0.011088 -0.021067
6.67964 2.59178 1.68331 0.003025 -0.010737 0.008997
5.73957 5.70577 2.54378 0.014034 0.012206 -0.001481
6.73312 7.44186 1.66745 0.008728 -0.018513 0.018266
5.95188 2.23348 13.16594 -0.008574 0.058018 -0.023293
0.77231 0.14753 14.50643 -0.014540 -0.010820 -0.010510
7.52989 8.39356 16.33011 0.056289 0.028467 0.047833
1.44274 2.66294 15.79494 0.058433 -0.005516 0.016561
1.16646 5.96982 15.48411 -0.094894 -0.002636 0.073219
7.69841 5.18085 17.81187 0.282174 -0.020760 -0.092466
5.04595 5.88561 18.76133 0.200697 -0.146632 0.305383
3.67869 6.26890 16.65580 -0.044700 -0.175293 -0.496498
-----------------------------------------------------------------------------------
total drift: 0.060267 0.057293 0.023807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2521020515 eV
energy without entropy= -846.2642792348 energy(sigma->0) = -846.25616111
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.997 0.513 2.140
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.522 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.474 2.041
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.936 0.460 2.014
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 0.597 0.881 0.423 1.901
29 0.624 0.960 0.478 2.061
30 0.622 0.966 0.488 2.076
31 0.597 0.889 0.432 1.918
32 1.238 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 1.237 2.976 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 1.237 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.011 0.006 4.254
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.963 0.006 4.205
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 1.237 2.994 0.006 4.237
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
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 1.240 2.951 0.006 4.197
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 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.242 2.973 0.007 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.232 2.948 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.949 0.005 4.193
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 1.239 2.968 0.006 4.214
93 1.231 3.007 0.005 4.242
94 1.237 2.992 0.009 4.237
95 1.227 2.997 0.004 4.229
96 1.245 2.979 0.010 4.235
97 1.245 2.952 0.011 4.207
98 1.245 2.959 0.011 4.215
99 1.243 2.968 0.011 4.221
100 1.244 2.957 0.011 4.211
101 1.248 2.941 0.011 4.200
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 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.155 0.006 0.000 0.162
116 0.156 0.006 0.000 0.163
117 0.139 0.006 0.000 0.145
--------------------------------------------------
tot 108.09 239.25 16.07 363.41
total amount of memory used by VASP MPI-rank0 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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): 1078.379
User time (sec): 909.124
System time (sec): 169.255
Elapsed time (sec): 1078.542
Maximum memory used (kb): 942756.
Average memory used (kb): N/A
Minor page faults: 280785
Major page faults: 0
Voluntary context switches: 22149