./iterations/neb0_image06_iter28_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 04:50:23
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 1.64 35 1.64 78 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 0.344 0.350 0.538- 39 1.64 43 1.65 35 1.66 41 1.69
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 0.595 0.616- 39 1.61 51 1.62 99 1.63 94 1.69
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 51 1.61 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 0.812 0.122 0.617- 66 1.65 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 0.353 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 0.809 0.655 0.652- 92 1.63 97 1.65 82 1.68 62 1.70
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 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.542 0.224 0.652- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.574 0.518 0.716- 100 1.68 95 1.68 92 1.69 101 1.75 94 2.04
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 0.188 0.553- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.441 0.596- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.69
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.65
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.564- 14 1.61 10 1.62
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- 14 1.62 3 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 0.923 0.540 0.679- 29 1.67 24 1.70
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 0.784 0.200 0.556- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.101 0.651- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.833 0.717 0.586- 28 1.66 24 1.68
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 0.979 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 0.659 0.582 0.659- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.409 0.610 0.678- 117 1.04 10 1.69 31 2.04
95 0.552 0.354 0.695- 30 1.62 31 1.68
96 0.541 0.270 0.584- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.626- 114 0.98 10 1.63
100 0.691 0.483 0.766- 115 0.97 31 1.68
101 0.475 0.603 0.767- 116 0.99 31 1.75
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 0.614 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.660- 99 0.98
115 0.780 0.527 0.768- 100 0.97
116 0.504 0.604 0.807- 101 0.99
117 0.385 0.651 0.718- 94 1.04
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
0.303477690 0.088647730 0.608907420
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343944600 0.349806650 0.538121420
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322454770 0.595384770 0.616124370
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342784640 0.839623470 0.539069320
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.812426660 0.122007860 0.616986460
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835149430 0.353348930 0.536141310
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.809331820 0.654542240 0.652131630
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837930160 0.855729300 0.545115160
0.964434160 0.387613510 0.650849690
0.542064370 0.223893470 0.652034440
0.574411860 0.517701000 0.715527920
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302628100 0.188352140 0.552554110
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357552660 0.441092000 0.596422990
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195832390 0.407030890 0.513998560
0.263719420 0.072158670 0.356370560
0.150866600 0.071872560 0.637282250
0.010392970 0.146599630 0.336202620
0.896450270 0.230760710 0.658285360
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377747440 0.689150560 0.563671580
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374338300 0.943773400 0.591525690
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184043380 0.864736220 0.519589250
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.923495640 0.539937900 0.678757050
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783692850 0.200428970 0.555964670
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919796170 0.428877640 0.585975130
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702984370 0.436405340 0.514435340
0.755190000 0.099409530 0.359906590
0.666012620 0.100670270 0.651373770
0.504645980 0.187864810 0.338000330
0.394631480 0.148653850 0.662461520
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832557290 0.717279240 0.586256950
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886088590 0.978564610 0.593555550
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690276630 0.907389070 0.519170560
0.772605710 0.623934630 0.359856240
0.659472070 0.582309710 0.658889210
0.516571310 0.683355240 0.334295690
0.408923000 0.609687000 0.678320630
0.552388480 0.354155810 0.694908310
0.541332710 0.269939930 0.583806370
0.829858430 0.779373620 0.698703580
0.121119160 0.365997800 0.672904120
0.165606230 0.646973220 0.626437720
0.690814500 0.483167480 0.766227570
0.475005570 0.603172560 0.766875610
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
0.614213020 0.228245830 0.560399810
0.080911100 0.014740260 0.618935610
0.768465430 0.857457120 0.695024930
0.148379350 0.269258240 0.674496890
0.115654450 0.614118750 0.659831870
0.779581920 0.527484340 0.767748390
0.503711840 0.603809090 0.807218400
0.384705740 0.650730430 0.718058670
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
0.30347769 0.08864773 0.60890742
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34394460 0.34980665 0.53812142
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32245477 0.59538477 0.61612437
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34278464 0.83962347 0.53906932
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81242666 0.12200786 0.61698646
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83514943 0.35334893 0.53614131
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80933182 0.65454224 0.65213163
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83793016 0.85572930 0.54511516
0.96443416 0.38761351 0.65084969
0.54206437 0.22389347 0.65203444
0.57441186 0.51770100 0.71552792
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30262810 0.18835214 0.55255411
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35755266 0.44109200 0.59642299
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19583239 0.40703089 0.51399856
0.26371942 0.07215867 0.35637056
0.15086660 0.07187256 0.63728225
0.01039297 0.14659963 0.33620262
0.89645027 0.23076071 0.65828536
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37774744 0.68915056 0.56367158
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37433830 0.94377340 0.59152569
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18404338 0.86473622 0.51958925
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92349564 0.53993790 0.67875705
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78369285 0.20042897 0.55596467
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91979617 0.42887764 0.58597513
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70298437 0.43640534 0.51443534
0.75519000 0.09940953 0.35990659
0.66601262 0.10067027 0.65137377
0.50464598 0.18786481 0.33800033
0.39463148 0.14865385 0.66246152
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83255729 0.71727924 0.58625695
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88608859 0.97856461 0.59355555
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69027663 0.90738907 0.51917056
0.77260571 0.62393463 0.35985624
0.65947207 0.58230971 0.65888921
0.51657131 0.68335524 0.33429569
0.40892300 0.60968700 0.67832063
0.55238848 0.35415581 0.69490831
0.54133271 0.26993993 0.58380637
0.82985843 0.77937362 0.69870358
0.12111916 0.36599780 0.67290412
0.16560623 0.64697322 0.62643772
0.69081450 0.48316748 0.76622757
0.47500557 0.60317256 0.76687561
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
0.61421302 0.22824583 0.56039981
0.08091110 0.01474026 0.61893561
0.76846543 0.85745712 0.69502493
0.14837935 0.26925824 0.67449689
0.11565445 0.61411875 0.65983187
0.77958192 0.52748434 0.76774839
0.50371184 0.60380909 0.80721840
0.38470574 0.65073043 0.71805867
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95718372 0.86381185 14.26528819
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35150624 3.40862794 12.60693643
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14210246 5.80161972 14.43436458
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34020322 8.18155977 12.62914353
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.91654535 1.18888363 14.45456135
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13796329 3.44314505 12.56054705
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.88638824 6.37806904 15.27793115
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16505962 8.33850013 12.77078353
9.39775507 3.77703008 15.24789827
5.28204868 2.18168962 15.27565421
5.59725298 5.04464421 16.76315914
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94890505 1.83536352 12.94506087
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48410754 4.29814160 13.97280695
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90825347 3.96623924 12.04179378
2.56976642 0.70313717 8.34893544
1.47009243 0.70034922 14.93004462
0.10127243 1.42851371 7.87644740
8.73529829 2.24860620 15.42209876
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68089193 6.71530358 13.20551740
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64767218 9.19643002 13.85807458
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79337759 8.42626644 12.17277068
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.99883703 5.26132768 15.90170297
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63655391 1.95304402 13.02496238
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96278822 4.17912097 13.72803783
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85010466 4.25247328 12.05202653
7.35881302 0.96867827 8.43177642
6.48984009 0.98096333 15.26017624
4.91743192 1.83061483 7.91856357
3.84541542 1.44853068 15.51993650
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11270465 6.98939844 13.73464022
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63433077 9.53544670 13.90562949
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72627637 8.84188946 12.16296175
7.52851727 6.07981869 8.43059684
6.42610688 5.67421215 15.43624557
5.03363615 6.65883213 7.83177245
3.98467657 5.94098523 15.89147866
5.38265011 3.45100754 16.28008952
5.27491915 2.63038106 13.67722882
8.08640610 7.59446595 16.36900389
1.18022385 3.56639968 15.76458239
1.61372010 6.30431409 14.67598244
6.73151755 4.70813854 17.95093432
4.62860628 5.87750644 17.96611639
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
5.98508822 2.22410041 13.12886742
0.78842365 0.14363381 14.50022541
7.48817306 8.35533656 16.28282165
1.44585587 2.62373845 15.80189730
1.12697397 5.98416962 15.45832990
7.59649569 5.13997620 17.98656360
4.90832936 5.88370899 18.91125437
3.74869584 6.34092554 16.82244874
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1344
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) : 0.4234829E+04 (-0.2385536E+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 = 46033.89318597
-Hartree energ DENC = -76150.88009778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86216240
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00691260
eigenvalues EBANDS = -1921.11344953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.82863005 eV
energy without entropy = 4234.82171745 energy(sigma->0) = 4234.82632585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4659400E+04 (-0.4561900E+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 = 46033.89318597
-Hartree energ DENC = -76150.88009778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86216240
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02261826
eigenvalues EBANDS = -6580.52916261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.57137737 eV
energy without entropy = -424.59399562 energy(sigma->0) = -424.57891679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171217E+03 (-0.5148237E+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 = 46033.89318597
-Hartree energ DENC = -76150.88009778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86216240
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01269931
eigenvalues EBANDS = -7097.64091247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.69304617 eV
energy without entropy = -941.70574548 energy(sigma->0) = -941.69727927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242694E+02 (-0.1238146E+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 = 46033.89318597
-Hartree energ DENC = -76150.88009778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86216240
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01272555
eigenvalues EBANDS = -7110.06787384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.11998130 eV
energy without entropy = -954.13270685 energy(sigma->0) = -954.12422315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4039091E+00 (-0.4033508E+00)
number of electron 560.0000356 magnetization
augmentation part 51.8819012 magnetization
Broyden mixing:
rms(total) = 0.80921E+01 rms(broyden)= 0.80865E+01
rms(prec ) = 0.84046E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -76150.88009778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86216240
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01269733
eigenvalues EBANDS = -7110.47175468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.52389036 eV
energy without entropy = -954.53658769 energy(sigma->0) = -954.52812280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078675E+03 (-0.4699518E+02)
number of electron 560.0000302 magnetization
augmentation part 42.2413911 magnetization
Broyden mixing:
rms(total) = 0.37404E+01 rms(broyden)= 0.37381E+01
rms(prec ) = 0.37734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -77465.05565576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.54423461
PAW double counting = 45731.34001292 -45334.64180892
entropy T*S EENTRO = 0.01159913
eigenvalues EBANDS = -5748.46516588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65642695 eV
energy without entropy = -846.66802607 energy(sigma->0) = -846.66029332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4417614E+00 (-0.1463708E+01)
number of electron 560.0000300 magnetization
augmentation part 41.5600833 magnetization
Broyden mixing:
rms(total) = 0.14545E+01 rms(broyden)= 0.14543E+01
rms(prec ) = 0.14830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
1.2739 1.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -77679.91738013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.53256279
PAW double counting = 65104.73052510 -64707.68870677
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -5544.49362139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21466559 eV
energy without entropy = -846.22626344 energy(sigma->0) = -846.21853154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3546885E+00 (-0.9681120E-01)
number of electron 560.0000301 magnetization
augmentation part 41.7740476 magnetization
Broyden mixing:
rms(total) = 0.59882E+00 rms(broyden)= 0.59880E+00
rms(prec ) = 0.61688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
1.0827 1.0827 2.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -77784.51903964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.41116468
PAW double counting = 74880.35981469 -74483.36729174
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5443.36658024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85997710 eV
energy without entropy = -845.87157529 energy(sigma->0) = -845.86384317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7334845E-01 (-0.4269189E-01)
number of electron 560.0000300 magnetization
augmentation part 41.6988292 magnetization
Broyden mixing:
rms(total) = 0.86598E-01 rms(broyden)= 0.86555E-01
rms(prec ) = 0.99799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
2.5166 1.0347 1.0347 1.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -77920.27890138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32566844
PAW double counting = 82704.39186859 -82307.96080066
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5312.88641863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78662865 eV
energy without entropy = -845.79822669 energy(sigma->0) = -845.79049466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5415706E-02 (-0.7057849E-02)
number of electron 560.0000301 magnetization
augmentation part 41.6563966 magnetization
Broyden mixing:
rms(total) = 0.57618E-01 rms(broyden)= 0.57586E-01
rms(prec ) = 0.68767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
2.5601 1.6431 1.0157 1.0157 0.7249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -77948.62373076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89693444
PAW double counting = 82277.18765953 -81880.71947068
entropy T*S EENTRO = 0.01159791
eigenvalues EBANDS = -5285.14456034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78121294 eV
energy without entropy = -845.79281086 energy(sigma->0) = -845.78507891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.6452708E-02 (-0.7109193E-03)
number of electron 560.0000301 magnetization
augmentation part 41.6702359 magnetization
Broyden mixing:
rms(total) = 0.32050E-01 rms(broyden)= 0.32046E-01
rms(prec ) = 0.44203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.4897 2.2870 1.0348 1.0348 1.0250 1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -77963.74778169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02908306
PAW double counting = 82076.44064286 -81679.88402404
entropy T*S EENTRO = 0.01159807
eigenvalues EBANDS = -5270.23463546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77476023 eV
energy without entropy = -845.78635830 energy(sigma->0) = -845.77862626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6284976E-02 (-0.7667347E-03)
number of electron 560.0000301 magnetization
augmentation part 41.6695318 magnetization
Broyden mixing:
rms(total) = 0.12776E-01 rms(broyden)= 0.12762E-01
rms(prec ) = 0.24293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
2.9433 2.5076 1.1518 1.1518 0.9284 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -77987.29202608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19630562
PAW double counting = 81737.25584094 -81340.62818762
entropy T*S EENTRO = 0.01159843
eigenvalues EBANDS = -5246.92236352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76847526 eV
energy without entropy = -845.78007369 energy(sigma->0) = -845.77234140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.4329508E-03 (-0.5206911E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6755117 magnetization
Broyden mixing:
rms(total) = 0.14931E-01 rms(broyden)= 0.14923E-01
rms(prec ) = 0.20208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
3.1719 2.5365 1.1535 1.1535 1.1595 1.1595 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78005.26437178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28304858
PAW double counting = 81651.31727922 -81254.63775835
entropy T*S EENTRO = 0.01159891
eigenvalues EBANDS = -5229.08819584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76804231 eV
energy without entropy = -845.77964121 energy(sigma->0) = -845.77190861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3310764E-02 (-0.3695892E-03)
number of electron 560.0000301 magnetization
augmentation part 41.6732917 magnetization
Broyden mixing:
rms(total) = 0.10536E-01 rms(broyden)= 0.10525E-01
rms(prec ) = 0.13872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
3.5962 2.3929 2.3929 1.1368 1.1368 1.0313 0.9584 0.9987 0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78016.90178132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32385067
PAW double counting = 81698.89352234 -81302.21503159
entropy T*S EENTRO = 0.01159915
eigenvalues EBANDS = -5217.49386928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77135307 eV
energy without entropy = -845.78295222 energy(sigma->0) = -845.77521945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5218764E-02 (-0.1447195E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6719480 magnetization
Broyden mixing:
rms(total) = 0.40163E-02 rms(broyden)= 0.40092E-02
rms(prec ) = 0.58288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7552
5.1530 2.7754 2.4750 1.0898 1.0898 1.1011 1.1011 0.9200 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78028.69181232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35891663
PAW double counting = 81807.66830450 -81410.99668867
entropy T*S EENTRO = 0.01159977
eigenvalues EBANDS = -5205.73724871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77657184 eV
energy without entropy = -845.78817160 energy(sigma->0) = -845.78043842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2510478E-02 (-0.5737600E-04)
number of electron 560.0000300 magnetization
augmentation part 41.6696029 magnetization
Broyden mixing:
rms(total) = 0.38912E-02 rms(broyden)= 0.38892E-02
rms(prec ) = 0.45443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
5.5644 2.7500 2.4769 1.0055 1.0055 1.0716 1.0716 1.1233 1.0619 0.9366
0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78033.86302830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36968724
PAW double counting = 81814.04732377 -81417.38128318
entropy T*S EENTRO = 0.01160005
eigenvalues EBANDS = -5200.57373886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77908231 eV
energy without entropy = -845.79068237 energy(sigma->0) = -845.78294900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1126763E-02 (-0.1879167E-04)
number of electron 560.0000300 magnetization
augmentation part 41.6704186 magnetization
Broyden mixing:
rms(total) = 0.23287E-02 rms(broyden)= 0.23273E-02
rms(prec ) = 0.28560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
5.9383 2.7224 2.4554 1.5038 1.5038 1.0794 1.0794 0.9946 0.9946 0.9253
1.0013 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78034.66132518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36256969
PAW double counting = 81800.73607187 -81404.06861089
entropy T*S EENTRO = 0.01160004
eigenvalues EBANDS = -5199.77087158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78020908 eV
energy without entropy = -845.79180912 energy(sigma->0) = -845.78407576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1018709E-02 (-0.3875179E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6704693 magnetization
Broyden mixing:
rms(total) = 0.10128E-02 rms(broyden)= 0.10123E-02
rms(prec ) = 0.14450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
7.3026 3.2413 2.5478 2.3840 0.9764 0.9764 1.1632 1.1632 0.8913 1.0123
1.0123 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78035.27742540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35922640
PAW double counting = 81791.06424081 -81394.39815926
entropy T*S EENTRO = 0.01160005
eigenvalues EBANDS = -5199.15106734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78122779 eV
energy without entropy = -845.79282784 energy(sigma->0) = -845.78509447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6349168E-03 (-0.3209519E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6706002 magnetization
Broyden mixing:
rms(total) = 0.74948E-03 rms(broyden)= 0.74906E-03
rms(prec ) = 0.90339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
7.4199 3.2907 2.5208 2.4186 1.3240 1.3240 1.0002 1.0002 1.0588 1.0588
1.1149 0.9923 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78035.79362159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35564374
PAW double counting = 81788.33938168 -81391.67448849
entropy T*S EENTRO = 0.01160009
eigenvalues EBANDS = -5198.63073510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78186270 eV
energy without entropy = -845.79346279 energy(sigma->0) = -845.78572940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.1289492E-03 (-0.2489217E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6704344 magnetization
Broyden mixing:
rms(total) = 0.61075E-03 rms(broyden)= 0.60980E-03
rms(prec ) = 0.69805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
7.5373 3.3442 2.6062 2.4487 1.0215 1.0215 1.2034 1.2034 1.0978 1.0978
0.9785 0.9114 0.9114 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78035.80053812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35737878
PAW double counting = 81788.26458283 -81391.59932500
entropy T*S EENTRO = 0.01160011
eigenvalues EBANDS = -5198.62604722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78199165 eV
energy without entropy = -845.79359176 energy(sigma->0) = -845.78585836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4431666E-04 (-0.3179485E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6705659 magnetization
Broyden mixing:
rms(total) = 0.42440E-03 rms(broyden)= 0.42434E-03
rms(prec ) = 0.49398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8506
7.6154 3.5056 2.6113 2.4234 1.6094 1.6094 1.1300 1.1300 0.9980 0.9980
1.1118 1.0674 1.0674 0.8831 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78035.78221544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35641266
PAW double counting = 81787.35168170 -81390.68576405
entropy T*S EENTRO = 0.01160010
eigenvalues EBANDS = -5198.64410791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78203597 eV
energy without entropy = -845.79363607 energy(sigma->0) = -845.78590267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5555389E-04 (-0.3764043E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6705674 magnetization
Broyden mixing:
rms(total) = 0.17843E-03 rms(broyden)= 0.17812E-03
rms(prec ) = 0.22344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9150
8.1043 4.5683 2.8834 2.5059 2.0312 1.0418 1.0418 0.9999 0.9999 1.2392
1.2185 1.2185 1.0103 1.0103 0.9188 0.8810 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78035.76922256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35706385
PAW double counting = 81788.02038118 -81391.35390955
entropy T*S EENTRO = 0.01160010
eigenvalues EBANDS = -5198.65836150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78209152 eV
energy without entropy = -845.79369163 energy(sigma->0) = -845.78595822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1571632E-04 (-0.1828868E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6705305 magnetization
Broyden mixing:
rms(total) = 0.16820E-03 rms(broyden)= 0.16810E-03
rms(prec ) = 0.18747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9035
8.1718 4.6980 2.8851 2.5198 2.0019 1.1575 1.1575 1.3897 1.3897 0.9993
0.9993 1.0723 1.0723 1.1137 0.9986 0.8879 0.8879 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78035.77813568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35755344
PAW double counting = 81787.83431717 -81391.16771248
entropy T*S EENTRO = 0.01160010
eigenvalues EBANDS = -5198.65008676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78210724 eV
energy without entropy = -845.79370734 energy(sigma->0) = -845.78597394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2498549E-05 (-0.1238890E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6705305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.89318597
-Hartree energ DENC = -78035.78604329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35768344
PAW double counting = 81788.21470203 -81391.54820720
entropy T*S EENTRO = 0.01160010
eigenvalues EBANDS = -5198.64220178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78210974 eV
energy without entropy = -845.79370984 energy(sigma->0) = -845.78597644
--------------------------------------------------------------------------------------------------------
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 -90.1669 2 -90.2182 3 -89.9853 4 -89.9908 5 -89.9127
6 -90.2004 7 -90.2804 8 -90.0693 9 -90.1689 10 -90.1217
11 -89.9699 12 -90.2576 13 -90.1905 14 -90.1225 15 -90.3067
16 -90.1980 17 -90.8984 18 -90.0043 19 -90.1808 20 -90.1702
21 -90.2056 22 -90.1073 23 -90.0997 24 -90.3442 25 -89.9885
26 -90.3886 27 -90.1684 28 -91.0037 29 -90.5387 30 -90.3774
31 -90.3601 32 -75.5081 33 -76.1430 34 -76.0998 35 -75.7856
36 -76.5222 37 -75.9496 38 -76.0964 39 -75.8913 40 -76.0701
41 -76.0090 42 -76.0769 43 -75.5095 44 -76.0812 45 -76.0606
46 -76.0885 47 -76.4225 48 -75.5338 49 -75.8517 50 -76.0573
51 -76.1133 52 -76.5056 53 -76.0714 54 -76.1098 55 -76.0033
56 -76.0616 57 -76.1545 58 -76.0604 59 -76.1808 60 -76.0205
61 -75.9850 62 -76.1959 63 -75.5382 64 -76.3236 65 -76.0846
66 -76.6395 67 -76.5681 68 -76.2506 69 -76.0635 70 -76.3352
71 -76.0795 72 -76.1435 73 -76.0613 74 -76.3165 75 -76.1518
76 -76.3735 77 -76.1774 78 -75.9854 79 -75.5633 80 -75.9466
81 -76.0482 82 -76.2211 83 -76.5653 84 -76.0777 85 -76.1051
86 -76.6742 87 -76.0613 88 -76.3228 89 -76.0477 90 -76.2440
91 -76.0703 92 -75.7345 93 -76.0898 94 -76.6001 95 -75.8525
96 -76.1546 97 -75.9317 98 -76.1480 99 -75.9407 100 -75.0112
101 -75.9959 102 -38.9962 103 -40.7482 104 -39.0355 105 -40.7242
106 -39.0077 107 -40.7829 108 -39.0411 109 -40.7835 110 -40.1093
111 -40.0433 112 -40.2366 113 -40.0064 114 -39.9955 115 -39.5085
116 -39.9442 117 -39.5705
E-fermi : -1.5357 XC(G=0): -6.1328 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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2 -21.7470 2.00000
3 -21.6274 2.00000
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5 -21.4434 2.00000
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250 -3.1529 2.00000
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255 -3.0449 2.00000
256 -3.0362 2.00000
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258 -3.0070 2.00000
259 -2.9694 2.00000
260 -2.9623 2.00000
261 -2.9354 2.00000
262 -2.9235 2.00000
263 -2.8992 2.00000
264 -2.8792 2.00000
265 -2.8171 2.00000
266 -2.8052 2.00000
267 -2.7581 2.00000
268 -2.7542 2.00000
269 -2.7438 2.00000
270 -2.6920 2.00000
271 -2.6502 2.00000
272 -2.6241 2.00000
273 -2.5980 2.00000
274 -2.5896 2.00000
275 -2.5587 2.00000
276 -2.5221 2.00000
277 -2.5049 2.00000
278 -2.4622 2.00000
279 -2.2561 2.00000
280 -1.7057 2.00347
281 2.7169 -0.00000
282 3.0733 -0.00000
283 3.6526 -0.00000
284 4.0399 0.00000
285 4.3385 0.00000
286 4.3633 0.00000
287 4.5196 0.00000
288 4.6529 0.00000
289 4.6880 0.00000
290 4.8736 0.00000
291 4.9792 0.00000
292 5.0525 0.00000
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294 5.2338 0.00000
295 5.2638 0.00000
296 5.3549 0.00000
297 5.3789 0.00000
298 5.4111 0.00000
299 5.5111 0.00000
300 5.5612 0.00000
301 5.6186 0.00000
302 5.7105 0.00000
303 5.7896 0.00000
304 5.8480 0.00000
305 5.8900 0.00000
306 5.9601 0.00000
307 6.0277 0.00000
308 6.0935 0.00000
309 6.1304 0.00000
310 6.1962 0.00000
311 6.2034 0.00000
312 6.2438 0.00000
313 6.3399 0.00000
314 6.3643 0.00000
315 6.3865 0.00000
316 6.4354 0.00000
317 6.4643 0.00000
318 6.4985 0.00000
319 6.5232 0.00000
320 6.5393 0.00000
321 6.5954 0.00000
322 6.6038 0.00000
323 6.6202 0.00000
324 6.6599 0.00000
325 6.7014 0.00000
326 6.7101 0.00000
327 6.7589 0.00000
328 6.7653 0.00000
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330 6.8414 0.00000
331 6.8749 0.00000
332 6.8991 0.00000
333 6.9415 0.00000
334 6.9526 0.00000
335 7.0030 0.00000
336 7.0339 0.00000
337 7.0646 0.00000
338 7.0874 0.00000
339 7.1318 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7016 2.00000
3 -21.6447 2.00000
4 -21.5882 2.00000
5 -21.5048 2.00000
6 -21.4482 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
19.193 26.783 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.783 37.379 -0.003 -0.002 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.898
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.007 0.074 -0.081 -0.005 -0.032
-7.077 3.881 -0.116 -0.003 -0.041 0.046 0.002 0.019
0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.007 -0.003 0.059 6.439 0.020 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.020 5.975 0.046 -0.009 -1.965
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-0.032 0.019 0.046 -0.009 -1.965 -0.018 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 57501.94284 57429.93163-68898.16980 -43.49136 347.17941 -118.71848
Hartree 67582.51447 67217.41102-56764.11870 10.27918 343.71565 -30.66671
E(xc) -2610.19050 -2608.64189 -2609.63314 0.71976 -0.12594 -0.21624
Local ************************117774.44922 54.20671 -697.68476 108.90583
n-local -804.64809 -796.79113 -782.53966 -10.37552 -1.38879 -3.96054
augment 336.95798 331.91317 329.04006 -0.04865 0.53320 2.89655
Kinetic 10550.38484 10469.12739 10420.07103 -2.50591 6.48450 42.76339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2839218 -28.6070049 -47.3038030 8.7842032 -1.2867401 1.0037993
in kB -14.6093250 -20.6039560 -34.0701684 6.3267489 -0.9267638 0.7229781
external PRESSURE = -23.0944831 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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-.104E+03 0.773E+02 -.913E+03 0.891E+02 -.102E+03 0.933E+03 0.157E+02 0.248E+02 -.198E+02 0.332E-03 -.460E-03 0.362E-03
0.136E+03 -.129E+03 -.870E+03 -.156E+03 0.139E+03 0.855E+03 0.207E+02 -.961E+01 0.155E+02 -.618E-04 -.380E-03 -.273E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.260E-04 0.590E-04 0.337E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.108E-03 -.139E-03 0.987E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.196E-04 0.709E-04 0.801E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.101E-03 0.651E-04 0.964E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.384E-04 0.571E-04 0.493E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.565E-05 -.128E-03 0.101E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.301E-04 0.551E-04 0.131E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.203E-04 0.500E-04 0.122E-03
-.313E+02 0.390E+02 -.276E+02 0.367E+02 -.421E+02 0.232E+02 -.551E+01 0.312E+01 0.451E+01 0.850E-04 -.554E-04 0.479E-04
0.453E+02 0.539E+02 -.955E+02 -.510E+02 -.585E+02 0.922E+02 0.574E+01 0.459E+01 0.335E+01 -.865E-05 0.875E-04 0.104E-03
0.470E+02 -.771E+02 -.145E+03 -.520E+02 0.837E+02 0.145E+03 0.500E+01 -.659E+01 0.501E+00 0.554E-04 -.205E-04 0.571E-04
-.247E+02 0.752E+02 -.161E+03 0.270E+02 -.830E+02 0.162E+03 -.238E+01 0.776E+01 -.422E+00 -.768E-04 0.200E-04 0.152E-03
0.296E+02 -.384E+01 -.198E+03 -.340E+02 0.131E+01 0.204E+03 0.428E+01 0.255E+01 -.652E+01 -.453E-04 -.300E-04 0.114E-03
-.892E+02 -.345E+02 -.151E+03 0.968E+02 0.382E+02 0.152E+03 -.754E+01 -.360E+01 -.505E+00 0.925E-04 -.613E-04 0.225E-04
-.649E+01 -.161E+02 -.193E+03 0.878E+01 0.160E+02 0.199E+03 -.213E+01 -.113E+00 -.764E+01 0.423E-06 -.766E-04 -.146E-03
0.525E+02 -.622E+02 -.185E+03 -.540E+02 0.642E+02 0.189E+03 0.139E+01 -.241E+01 -.544E+01 0.291E-04 -.755E-04 -.183E-04
-----------------------------------------------------------------------------------------------
-.973E+02 -.774E+02 0.441E+02 0.917E-12 0.171E-12 0.318E-11 0.973E+02 0.774E+02 -.440E+02 0.145E-02 -.391E-02 0.333E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.005790 0.103549 0.181127
3.60745 1.20693 7.19747 -0.071428 -0.052688 0.035337
2.95718 0.86381 14.26529 0.016092 0.077272 0.172260
0.94443 3.87244 3.50819 -0.012109 -0.035366 0.076722
0.87618 3.72096 10.83849 0.112628 0.438228 -0.249637
3.39064 3.61268 5.35788 -0.004786 0.012630 0.022235
3.35151 3.40863 12.60694 -0.063126 -0.384243 -0.566649
1.22142 6.14950 8.95038 -0.104359 -0.202662 0.293775
3.66488 6.08197 7.18600 -0.020196 0.002829 0.140539
3.14210 5.80162 14.43436 0.142932 0.070456 0.673727
1.07195 8.73013 3.43572 0.002848 -0.001156 0.073271
0.82611 8.53496 10.86184 0.289316 -0.153037 0.030969
3.47007 8.49364 5.35472 -0.005174 -0.038931 0.018150
3.34020 8.18156 12.62914 -0.048543 0.343187 -0.082721
6.05402 1.68671 9.06180 0.021303 -0.031339 -0.103602
8.43817 0.96283 7.22206 0.076742 -0.014049 0.000122
7.91655 1.18888 14.45456 -0.080441 0.079403 0.073732
5.77992 3.59475 3.48153 0.052028 -0.016131 0.089186
5.81259 4.13731 10.80144 -0.252232 0.785309 -0.118749
8.21829 3.38571 5.37797 0.024478 0.036470 0.019682
8.13796 3.44315 12.56055 -0.014705 -0.007526 0.029383
6.12592 6.61369 9.02469 -0.053279 -0.059834 0.200833
8.50051 5.89070 7.14882 0.062072 0.033066 0.120852
7.88639 6.37807 15.27793 0.297835 0.195447 0.174064
5.85112 8.47203 3.45956 0.038423 0.001378 0.103655
5.71534 9.01134 10.85393 0.415662 -0.640526 0.652683
8.31669 8.28469 5.30648 -0.000036 0.006108 -0.005441
8.16506 8.33850 12.77078 -0.013748 -0.154292 0.144002
9.39776 3.77703 15.24790 -0.135481 0.058886 0.096823
5.28205 2.18169 15.27565 -0.023715 0.119545 0.049260
5.59725 5.04464 16.76316 0.369724 -0.243120 0.302167
0.66226 0.16681 2.42295 -0.009928 -0.009287 -0.019792
0.75887 0.29854 10.27441 -0.108198 0.005379 -0.094067
2.90234 2.36454 6.28998 0.001001 0.033670 -0.016491
2.94891 1.83536 12.94506 0.002046 0.077257 0.089807
1.46938 2.63659 2.52250 0.011364 0.026655 -0.027337
1.48663 2.71351 9.72389 -0.034092 -0.170704 -0.126954
4.03951 4.78911 6.27773 0.019938 -0.097952 -0.056548
3.48411 4.29814 13.97281 0.000338 -0.097532 -0.000806
4.49760 3.02877 4.31449 0.048815 -0.019906 -0.040402
4.33448 3.67200 11.26242 -0.518587 -0.607430 1.496431
2.13493 4.26225 4.55615 -0.060824 0.022988 -0.030386
1.90825 3.96624 12.04179 0.022876 0.042762 0.011784
2.56977 0.70314 8.34894 0.047826 -0.007672 -0.068568
1.47009 0.70035 14.93004 0.089875 -0.028616 -0.082705
0.10127 1.42851 7.87645 -0.056543 0.018389 -0.077206
8.73530 2.24861 15.42210 -0.023308 -0.003691 -0.016750
0.45962 5.08884 2.57202 -0.005546 0.002368 -0.013388
0.65559 5.15467 10.10537 -0.243472 0.167742 -0.454572
2.96912 7.25033 6.28584 -0.016437 0.072133 -0.057539
3.68089 6.71530 13.20552 0.109644 -0.048500 -0.157548
1.58035 7.44972 2.50044 0.009197 -0.018153 -0.024127
1.36834 7.60243 9.65692 -0.024354 0.097096 -0.013312
4.07443 9.68731 6.28742 0.020106 -0.056799 -0.029683
3.64767 9.19643 13.85807 -0.021110 0.038540 0.001160
4.60886 7.90561 4.34981 0.037350 0.002804 -0.024923
4.25067 8.49844 11.33230 0.289965 0.038946 -0.272641
2.24022 9.12930 4.50392 -0.045885 0.024359 -0.026037
1.79338 8.42627 12.17277 -0.026469 -0.060962 -0.024023
2.66471 5.64461 8.39878 0.074262 0.024616 -0.110390
0.24468 6.27738 7.66230 -0.030428 0.058939 -0.115384
8.99884 5.26133 15.90170 -0.247420 -0.148162 -0.103936
5.40179 9.64412 2.45033 0.004854 -0.011182 -0.029466
5.57307 0.80063 10.34514 0.082224 -0.051492 0.199732
7.93010 1.91788 6.01076 -0.029169 0.047784 -0.011242
7.63655 1.95304 13.02496 -0.041662 0.006979 0.028847
6.30340 2.32626 2.53849 -0.014351 0.011701 -0.023608
6.38445 3.18246 9.61212 0.078771 -0.085087 0.122671
8.53081 4.35370 6.64493 -0.011048 -0.111703 -0.084459
8.96279 4.17912 13.72804 -0.013762 0.014117 -0.030968
9.46665 3.22759 4.35691 0.078851 -0.024195 -0.051030
9.18737 3.20005 11.41404 1.225823 -0.303753 -1.865369
6.94432 3.96806 4.55966 -0.069904 0.017217 -0.037521
6.85010 4.25247 12.05203 -0.007218 0.024387 0.005904
7.35881 0.96868 8.43178 -0.064327 0.017467 0.025886
6.48984 0.98096 15.26018 -0.093388 0.488834 0.155120
4.91743 1.83061 7.91856 0.041410 0.005260 0.027039
3.84542 1.44853 15.51994 -0.048941 0.097731 0.014975
5.36508 4.78358 2.47861 -0.008962 0.013056 -0.051401
5.69316 5.66081 10.26478 -0.179903 0.098867 -0.377548
8.01512 6.79763 5.89224 -0.032792 0.060717 -0.046262
8.11270 6.98940 13.73464 -0.232824 0.026552 -0.005932
6.34351 7.18914 2.52059 0.008883 0.003255 -0.027283
6.28342 8.11344 9.62901 -0.013302 0.089850 -0.112371
8.63301 9.22321 6.59846 0.007724 -0.052921 -0.033313
8.63433 9.53545 13.90563 -0.137995 0.043801 0.059300
9.56397 8.15141 4.28599 0.087274 -0.022688 -0.038132
9.09184 8.09275 11.38789 -0.738722 0.303259 1.760780
7.04670 8.88143 4.49138 -0.085652 0.044918 -0.055052
6.72628 8.84189 12.16296 -0.019983 -0.013185 0.009540
7.52852 6.07982 8.43060 0.000414 -0.015297 -0.058627
6.42611 5.67421 15.43625 0.114423 0.390877 0.159079
5.03364 6.65883 7.83177 -0.025153 0.016289 -0.096524
3.98468 5.94099 15.89148 -0.347799 -0.139587 -0.428404
5.38265 3.45101 16.28009 -0.457740 -0.296282 -0.126064
5.27492 2.63038 13.67723 -0.050808 0.225074 0.001401
8.08641 7.59447 16.36900 -0.007774 0.032831 0.029383
1.18022 3.56640 15.76458 -0.001187 0.089023 -0.003238
1.61372 6.30431 14.67598 0.083466 0.039126 0.108245
6.73152 4.70814 17.95093 0.574905 -0.079965 0.132328
4.62861 5.87751 17.96612 -0.010432 -0.172422 0.442167
0.96997 1.11061 2.51920 0.001917 -0.017115 -0.003814
1.91101 2.92067 1.70578 0.006224 -0.016312 0.011049
0.89969 5.98315 2.57297 0.006593 0.001712 0.002417
2.01151 7.69841 1.66639 -0.001905 -0.010497 0.028425
5.73694 0.83651 2.53741 0.005264 -0.012257 -0.019022
6.67964 2.59178 1.68331 0.003897 -0.011487 0.012423
5.73957 5.70577 2.54378 0.014562 0.012324 0.001700
6.73312 7.44186 1.66745 0.009663 -0.017129 0.021917
5.98509 2.22410 13.12887 -0.078032 -0.012968 0.129491
0.78842 0.14363 14.50023 0.048392 0.051929 0.029912
7.48817 8.35534 16.28282 0.007761 0.029659 0.024720
1.44586 2.62374 15.80190 -0.013899 -0.003776 -0.020413
1.12697 5.98417 15.45833 -0.087347 0.015290 0.007986
7.59650 5.13998 17.98656 0.034617 0.050294 -0.186029
4.90833 5.88371 18.91125 0.160221 -0.217742 -0.890060
3.74870 6.34093 16.82245 -0.098670 -0.379280 -1.000709
-----------------------------------------------------------------------------------
total drift: 0.032549 0.059614 0.040282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7821097381 eV
energy without entropy= -845.7937098418 energy(sigma->0) = -845.78597644
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.109
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.525 2.139
6 0.619 0.975 0.509 2.103
7 0.603 0.915 0.462 1.980
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.974 0.493 2.092
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.945 0.469 2.033
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.929 0.453 1.999
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 0.599 0.889 0.430 1.918
29 0.623 0.953 0.471 2.047
30 0.617 0.946 0.470 2.033
31 0.587 0.862 0.418 1.867
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 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.235 2.971 0.005 4.211
42 1.234 2.991 0.005 4.230
43 1.236 3.002 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.967 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.997 0.006 4.240
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 2.989 0.007 4.236
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 1.241 2.943 0.006 4.190
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.242 2.938 0.006 4.186
77 1.231 3.005 0.005 4.241
78 1.242 2.971 0.007 4.220
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 2.961 0.004 4.194
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 2.946 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.241 2.963 0.006 4.210
93 1.231 3.007 0.005 4.242
94 1.234 2.968 0.007 4.209
95 1.226 2.982 0.004 4.212
96 1.243 2.981 0.010 4.234
97 1.244 2.952 0.011 4.207
98 1.245 2.958 0.011 4.213
99 1.244 2.962 0.010 4.217
100 1.241 2.962 0.010 4.213
101 1.242 2.939 0.009 4.190
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 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.149 0.005 0.000 0.155
117 0.126 0.005 0.000 0.131
--------------------------------------------------
tot 108.03 239.07 15.98 363.09
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1080.240
User time (sec): 897.340
System time (sec): 182.900
Elapsed time (sec): 1080.503
Maximum memory used (kb): 941968.
Average memory used (kb): N/A
Minor page faults: 299555
Major page faults: 0
Voluntary context switches: 22126