iterations/neb0_image06_iter42_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 09:41:01
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 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.63 78 1.63
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.324 0.594 0.616- 39 1.62 94 1.62 51 1.63 99 1.63
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 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 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 0.811 0.124 0.617- 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 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.58 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 0.657 0.653- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.539 0.227 0.651- 95 1.62 78 1.62 96 1.65 76 1.68
31 0.579 0.515 0.717- 95 1.67 100 1.67 92 1.69 101 1.74 94 2.09
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 0.188 0.553- 3 1.63 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 0.595- 10 1.62 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 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.690 0.564- 14 1.61 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 0.945 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 0.864 0.520- 12 1.63 14 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 0.919 0.538 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.63
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 0.717 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 0.883 0.979 0.594- 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 1.69
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 0.660 0.590 0.661- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.602 0.675- 117 1.00 10 1.62 31 2.09
95 0.544 0.355 0.695- 30 1.62 31 1.67
96 0.541 0.274 0.584- 110 0.98 30 1.65
97 0.831 0.781 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.168 0.648 0.628- 114 0.97 10 1.63
100 0.695 0.483 0.767- 115 0.96 31 1.67
101 0.471 0.597 0.765- 116 0.97 31 1.74
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 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.781 0.531 0.766- 100 0.96
116 0.507 0.604 0.804- 101 0.97
117 0.387 0.641 0.714- 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
0.303920390 0.089704800 0.609549620
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342956630 0.348101030 0.536896650
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.324007120 0.593870770 0.616077460
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342684020 0.840542150 0.539324440
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810707290 0.123508230 0.617386330
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834981700 0.353364900 0.536194300
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811583530 0.657107420 0.652794510
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837350700 0.854895490 0.545446490
0.963377190 0.387210450 0.650931190
0.539306270 0.226619580 0.651484330
0.578614250 0.514531400 0.716601130
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302112770 0.187968060 0.553025680
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356562080 0.439169060 0.595355460
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195551520 0.407426280 0.513595840
0.263719420 0.072158670 0.356370560
0.151647010 0.071753140 0.637122540
0.010392970 0.146599630 0.336202620
0.896287150 0.231054720 0.658435510
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378308030 0.689612900 0.563648850
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374230240 0.945343560 0.591653300
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183613150 0.863955690 0.519501750
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919026460 0.537715620 0.678768780
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782921430 0.200704760 0.556209730
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919879580 0.429009220 0.585959770
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702980520 0.436750360 0.514409050
0.755190000 0.099409530 0.359906590
0.665370030 0.109091010 0.652745310
0.504645980 0.187864810 0.338000330
0.393664140 0.150208300 0.662838110
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829072880 0.717057550 0.586578100
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.882947610 0.979062410 0.594281730
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690227120 0.906896530 0.519275300
0.772605710 0.623934630 0.359856240
0.659860880 0.589692690 0.661250660
0.516571310 0.683355240 0.334295690
0.410222460 0.602363080 0.675265930
0.543641220 0.355328640 0.695059800
0.540699080 0.273559570 0.583644770
0.831267130 0.781419010 0.699539120
0.120158620 0.367092820 0.672939000
0.168172100 0.648012620 0.627976230
0.694814810 0.482943490 0.767405690
0.471070940 0.596862400 0.765104880
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
0.612632950 0.227831140 0.561306760
0.081317910 0.015197050 0.619009430
0.768536710 0.858329170 0.695256910
0.147903920 0.270390500 0.674325200
0.114617100 0.614320570 0.660181310
0.780881270 0.531474940 0.765582470
0.507067680 0.604090480 0.803686800
0.386583600 0.641434900 0.713658490
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
0.30392039 0.08970480 0.60954962
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34295663 0.34810103 0.53689665
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32400712 0.59387077 0.61607746
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34268402 0.84054215 0.53932444
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81070729 0.12350823 0.61738633
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83498170 0.35336490 0.53619430
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81158353 0.65710742 0.65279451
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83735070 0.85489549 0.54544649
0.96337719 0.38721045 0.65093119
0.53930627 0.22661958 0.65148433
0.57861425 0.51453140 0.71660113
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30211277 0.18796806 0.55302568
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35656208 0.43916906 0.59535546
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19555152 0.40742628 0.51359584
0.26371942 0.07215867 0.35637056
0.15164701 0.07175314 0.63712254
0.01039297 0.14659963 0.33620262
0.89628715 0.23105472 0.65843551
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37830803 0.68961290 0.56364885
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37423024 0.94534356 0.59165330
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18361315 0.86395569 0.51950175
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91902646 0.53771562 0.67876878
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78292143 0.20070476 0.55620973
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91987958 0.42900922 0.58595977
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70298052 0.43675036 0.51440905
0.75519000 0.09940953 0.35990659
0.66537003 0.10909101 0.65274531
0.50464598 0.18786481 0.33800033
0.39366414 0.15020830 0.66283811
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82907288 0.71705755 0.58657810
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88294761 0.97906241 0.59428173
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69022712 0.90689653 0.51927530
0.77260571 0.62393463 0.35985624
0.65986088 0.58969269 0.66125066
0.51657131 0.68335524 0.33429569
0.41022246 0.60236308 0.67526593
0.54364122 0.35532864 0.69505980
0.54069908 0.27355957 0.58364477
0.83126713 0.78141901 0.69953912
0.12015862 0.36709282 0.67293900
0.16817210 0.64801262 0.62797623
0.69481481 0.48294349 0.76740569
0.47107094 0.59686240 0.76510488
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
0.61263295 0.22783114 0.56130676
0.08131791 0.01519705 0.61900943
0.76853671 0.85832917 0.69525691
0.14790392 0.27039050 0.67432520
0.11461710 0.61432057 0.66018131
0.78088127 0.53147494 0.76558247
0.50706768 0.60409048 0.80368680
0.38658360 0.64143490 0.71365849
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96149753 0.87411228 14.28033344
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34187915 3.39200783 12.57824291
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15722906 5.78686682 14.43326559
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33922275 8.19051168 12.63512040
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89979126 1.20350372 14.46392938
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13632888 3.44330066 12.56178848
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90832962 6.40306497 15.29346089
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15941317 8.33037522 12.77854582
9.38745562 3.77310253 15.24980762
5.25517287 2.20825371 15.26276641
5.63820241 5.01375861 16.78830196
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94388351 1.83162093 12.95610866
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47445501 4.27940385 13.94779720
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90551659 3.97009205 12.03235899
2.56976642 0.70313717 8.34893544
1.47769699 0.69918556 14.92630299
0.10127243 1.42851371 7.87644740
8.73370880 2.25147113 15.42561643
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68635450 6.71980877 13.20498489
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64661921 9.21173016 13.86106418
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78918529 8.41866071 12.17072076
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95528791 5.23967307 15.90197777
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62903695 1.95573141 13.03070357
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96360099 4.18040312 13.72767798
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85006714 4.25583527 12.05141061
7.35881302 0.96867827 8.43177642
6.48357849 1.06301771 15.29230824
4.91743192 1.83061483 7.91856357
3.83598935 1.46367774 15.52875913
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07875145 6.98723823 13.74216402
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.60372406 9.54029742 13.92264220
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72579393 8.83709000 12.16541556
7.52851727 6.07981869 8.43059684
6.42989557 5.74615427 15.49156886
5.03363615 6.65883213 7.83177245
3.99733892 5.86961861 15.81991412
5.29741401 3.46243597 16.28363858
5.26874486 2.66565199 13.67344291
8.10013292 7.61439689 16.38857865
1.17086404 3.57706991 15.76539955
1.63872276 6.31444233 14.71202616
6.77049785 4.70595591 17.97853494
4.59026598 5.81601822 17.92463230
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
5.96969151 2.22005953 13.15011516
0.79238774 0.14808492 14.50195484
7.48886763 8.36383410 16.28825641
1.44122313 2.63477156 15.79787500
1.11686570 5.98613622 15.46651647
7.60915698 5.17886189 17.93582112
4.94102974 5.88645095 18.82851717
3.76699431 6.25034692 16.71936273
--------------------------------------------------------------------------------------------------------
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 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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) : 0.4240140E+04 (-0.2386310E+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 = 46033.75605961
-Hartree energ DENC = -76139.75980176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34085084
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00904414
eigenvalues EBANDS = -1927.24804257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.13993839 eV
energy without entropy = 4240.14898252 energy(sigma->0) = 4240.14295310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4668401E+04 (-0.4571915E+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 = 46033.75605961
-Hartree energ DENC = -76139.75980176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34085084
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01834141
eigenvalues EBANDS = -6595.67681225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.26144575 eV
energy without entropy = -428.27978716 energy(sigma->0) = -428.26755955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140904E+03 (-0.5118483E+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 = 46033.75605961
-Hartree energ DENC = -76139.75980176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34085084
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02591727
eigenvalues EBANDS = -7109.77478272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.35184036 eV
energy without entropy = -942.37775763 energy(sigma->0) = -942.36047945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226370E+02 (-0.1221751E+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 = 46033.75605961
-Hartree energ DENC = -76139.75980176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34085084
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02629845
eigenvalues EBANDS = -7122.03885980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.61553626 eV
energy without entropy = -954.64183471 energy(sigma->0) = -954.62430241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4021724E+00 (-0.4016233E+00)
number of electron 560.0000303 magnetization
augmentation part 51.9106888 magnetization
Broyden mixing:
rms(total) = 0.81147E+01 rms(broyden)= 0.81091E+01
rms(prec ) = 0.84267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -76139.75980176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34085084
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02583447
eigenvalues EBANDS = -7122.44056821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01770864 eV
energy without entropy = -955.04354312 energy(sigma->0) = -955.02632013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080503E+03 (-0.4701179E+02)
number of electron 560.0000263 magnetization
augmentation part 42.2802453 magnetization
Broyden mixing:
rms(total) = 0.37518E+01 rms(broyden)= 0.37495E+01
rms(prec ) = 0.37849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -77456.01095286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.13408681
PAW double counting = 45849.16536853 -45452.54359595
entropy T*S EENTRO = 0.01342246
eigenvalues EBANDS = -5758.19901291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96745333 eV
energy without entropy = -846.98087580 energy(sigma->0) = -846.97192749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4688896E+00 (-0.1462634E+01)
number of electron 560.0000263 magnetization
augmentation part 41.5865901 magnetization
Broyden mixing:
rms(total) = 0.14576E+01 rms(broyden)= 0.14574E+01
rms(prec ) = 0.14861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -77672.93913365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.28460309
PAW double counting = 65417.81338380 -65020.90164248
entropy T*S EENTRO = 0.01171748
eigenvalues EBANDS = -5552.24072253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49856370 eV
energy without entropy = -846.51028118 energy(sigma->0) = -846.50246953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3558805E+00 (-0.9680355E-01)
number of electron 560.0000264 magnetization
augmentation part 41.8047183 magnetization
Broyden mixing:
rms(total) = 0.59600E+00 rms(broyden)= 0.59598E+00
rms(prec ) = 0.61401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
1.0856 1.0856 2.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -77777.51910633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18801541
PAW double counting = 75337.32371388 -74940.45969397
entropy T*S EENTRO = 0.01176281
eigenvalues EBANDS = -5451.16060565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14268325 eV
energy without entropy = -846.15444606 energy(sigma->0) = -846.14660419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7260647E-01 (-0.4279424E-01)
number of electron 560.0000263 magnetization
augmentation part 41.7278338 magnetization
Broyden mixing:
rms(total) = 0.86727E-01 rms(broyden)= 0.86683E-01
rms(prec ) = 0.99617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5169 1.0373 1.0373 1.4142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -77913.49561198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14620945
PAW double counting = 83216.90894251 -82820.62344434
entropy T*S EENTRO = 0.01186860
eigenvalues EBANDS = -5320.49127162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07007678 eV
energy without entropy = -846.08194538 energy(sigma->0) = -846.07403298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4990257E-02 (-0.6912549E-02)
number of electron 560.0000263 magnetization
augmentation part 41.6857092 magnetization
Broyden mixing:
rms(total) = 0.57556E-01 rms(broyden)= 0.57526E-01
rms(prec ) = 0.68463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
2.5561 1.7062 1.0288 1.0288 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -77941.30061791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69071718
PAW double counting = 82740.27850843 -82343.95148039
entropy T*S EENTRO = 0.01185197
eigenvalues EBANDS = -5293.26729640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06508653 eV
energy without entropy = -846.07693850 energy(sigma->0) = -846.06903719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6482650E-02 (-0.6780490E-03)
number of electron 560.0000264 magnetization
augmentation part 41.6987454 magnetization
Broyden mixing:
rms(total) = 0.31512E-01 rms(broyden)= 0.31508E-01
rms(prec ) = 0.43478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.4847 2.3058 1.0287 1.0287 1.0241 1.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -77956.57584488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82614366
PAW double counting = 82523.77424827 -82127.35844721
entropy T*S EENTRO = 0.01197045
eigenvalues EBANDS = -5278.20990476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05860388 eV
energy without entropy = -846.07057433 energy(sigma->0) = -846.06259403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6010843E-02 (-0.7470491E-03)
number of electron 560.0000264 magnetization
augmentation part 41.6998529 magnetization
Broyden mixing:
rms(total) = 0.12476E-01 rms(broyden)= 0.12463E-01
rms(prec ) = 0.23923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.9694 2.5113 1.1572 1.1572 0.9052 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -77979.32740526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97857633
PAW double counting = 82207.05665308 -81810.57007515
entropy T*S EENTRO = 0.01241499
eigenvalues EBANDS = -5255.67598761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05259303 eV
energy without entropy = -846.06500802 energy(sigma->0) = -846.05673136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3966566E-03 (-0.5363190E-03)
number of electron 560.0000264 magnetization
augmentation part 41.7053574 magnetization
Broyden mixing:
rms(total) = 0.14799E-01 rms(broyden)= 0.14791E-01
rms(prec ) = 0.19933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
3.1784 2.5374 1.1903 1.1903 1.1573 1.1573 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -77997.68799273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07054849
PAW double counting = 82124.36984315 -81727.83381474
entropy T*S EENTRO = 0.01306122
eigenvalues EBANDS = -5237.45707238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05219638 eV
energy without entropy = -846.06525760 energy(sigma->0) = -846.05655012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3279380E-02 (-0.3734606E-03)
number of electron 560.0000264 magnetization
augmentation part 41.7030414 magnetization
Broyden mixing:
rms(total) = 0.10059E-01 rms(broyden)= 0.10047E-01
rms(prec ) = 0.13435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
3.6977 2.4306 2.4306 1.1789 1.1789 0.9045 1.0291 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -78009.30965604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11001388
PAW double counting = 82180.15597337 -81783.62280776
entropy T*S EENTRO = 0.01370998
eigenvalues EBANDS = -5225.87593980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05547576 eV
energy without entropy = -846.06918574 energy(sigma->0) = -846.06004575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.5109854E-02 (-0.1781627E-03)
number of electron 560.0000264 magnetization
augmentation part 41.7018054 magnetization
Broyden mixing:
rms(total) = 0.52627E-02 rms(broyden)= 0.52434E-02
rms(prec ) = 0.69628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7246
4.9160 2.7470 2.4842 1.1068 1.1068 1.0875 1.0875 0.9159 0.9159 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -78021.89690007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14577638
PAW double counting = 82287.50987178 -81890.98315668
entropy T*S EENTRO = 0.01537576
eigenvalues EBANDS = -5213.32478338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06058561 eV
energy without entropy = -846.07596137 energy(sigma->0) = -846.06571086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1818059E-02 (-0.8836157E-04)
number of electron 560.0000264 magnetization
augmentation part 41.6997816 magnetization
Broyden mixing:
rms(total) = 0.55840E-02 rms(broyden)= 0.55659E-02
rms(prec ) = 0.68301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
4.9201 2.7429 2.4851 1.1084 1.1084 1.0845 1.0845 0.9114 0.9114 0.8694
0.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -78026.46976515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15329505
PAW double counting = 82289.27467128 -81892.75192263
entropy T*S EENTRO = 0.01692024
eigenvalues EBANDS = -5208.75883305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06240367 eV
energy without entropy = -846.07932391 energy(sigma->0) = -846.06804375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.8765726E-04 (-0.2476629E-04)
number of electron 560.0000264 magnetization
augmentation part 41.7000397 magnetization
Broyden mixing:
rms(total) = 0.56199E-02 rms(broyden)= 0.56179E-02
rms(prec ) = 0.69076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
4.9206 2.7434 2.4850 1.1080 1.1080 1.0846 1.0846 0.9111 0.9111 0.8694
0.0150 0.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -78026.58333657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15249532
PAW double counting = 82287.98948938 -81891.46644202
entropy T*S EENTRO = 0.01712959
eigenvalues EBANDS = -5208.64505763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06249133 eV
energy without entropy = -846.07962092 energy(sigma->0) = -846.06820119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7936134E-05 (-0.3999255E-06)
number of electron 560.0000264 magnetization
augmentation part 41.7000397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.75605961
-Hartree energ DENC = -78026.58685151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15222151
PAW double counting = 82287.83864676 -81891.31557922
entropy T*S EENTRO = 0.01714608
eigenvalues EBANDS = -5208.64131349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06249926 eV
energy without entropy = -846.07964534 energy(sigma->0) = -846.06821462
--------------------------------------------------------------------------------------------------------
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 -90.1687 2 -90.2202 3 -89.9508 4 -89.9921 5 -89.8851
6 -90.2008 7 -90.1908 8 -90.0543 9 -90.1641 10 -89.8916
11 -89.9702 12 -90.2464 13 -90.1897 14 -90.1072 15 -90.3149
16 -90.1991 17 -90.9553 18 -90.0065 19 -90.2002 20 -90.1703
21 -90.2351 22 -90.1051 23 -90.0947 24 -90.3987 25 -89.9897
26 -90.3935 27 -90.1677 28 -91.0912 29 -90.5655 30 -90.3602
31 -90.3213 32 -75.5098 33 -76.1470 34 -76.1005 35 -75.7814
36 -76.5225 37 -75.9518 38 -76.0944 39 -75.6674 40 -76.0712
41 -76.0506 42 -76.0760 43 -75.5216 44 -76.0834 45 -76.0759
46 -76.0898 47 -76.4891 48 -75.5361 49 -75.8250 50 -76.0540
51 -75.9779 52 -76.5049 53 -76.0553 54 -76.1100 55 -75.9989
56 -76.0613 57 -76.1251 58 -76.0589 59 -76.1653 60 -76.0115
61 -75.9751 62 -76.3429 63 -75.5406 64 -76.3388 65 -76.0860
66 -76.6887 67 -76.5703 68 -76.2586 69 -76.0614 70 -76.3543
71 -76.0812 72 -76.1420 73 -76.0618 74 -76.3220 75 -76.1568
76 -76.4622 77 -76.1834 78 -76.0717 79 -75.5663 80 -75.9463
81 -76.0454 82 -76.3808 83 -76.5666 84 -76.0794 85 -76.1049
86 -76.7047 87 -76.0621 88 -76.3399 89 -76.0472 90 -76.2557
91 -76.0674 92 -75.7063 93 -76.0859 94 -76.4906 95 -75.9499
96 -76.2275 97 -76.0326 98 -76.1629 99 -75.8372 100 -75.3468
101 -76.0536 102 -38.9974 103 -40.7500 104 -39.0367 105 -40.7242
106 -39.0100 107 -40.7866 108 -39.0433 109 -40.7857 110 -40.2233
111 -40.1170 112 -40.3469 113 -40.0242 114 -39.9775 115 -39.7902
116 -40.1319 117 -39.8760
E-fermi : -1.9073 XC(G=0): -6.1711 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1769 2.00000
2 -21.7502 2.00000
3 -21.6892 2.00000
4 -21.5719 2.00000
5 -21.5426 2.00000
6 -21.4498 2.00000
7 -21.4146 2.00000
8 -21.3828 2.00000
9 -21.3707 2.00000
10 -21.3630 2.00000
11 -21.3582 2.00000
12 -21.2843 2.00000
13 -21.2524 2.00000
14 -21.1675 2.00000
15 -21.0870 2.00000
16 -20.9613 2.00000
17 -20.9048 2.00000
18 -20.8839 2.00000
19 -20.8722 2.00000
20 -20.8557 2.00000
21 -20.8490 2.00000
22 -20.8233 2.00000
23 -20.8194 2.00000
24 -20.6946 2.00000
25 -20.5659 2.00000
26 -20.4598 2.00000
27 -20.4344 2.00000
28 -20.4157 2.00000
29 -20.3768 2.00000
30 -20.3734 2.00000
31 -20.3611 2.00000
32 -20.3447 2.00000
33 -20.2385 2.00000
34 -20.1794 2.00000
35 -20.1626 2.00000
36 -20.1432 2.00000
37 -20.1064 2.00000
38 -20.0663 2.00000
39 -20.0590 2.00000
40 -20.0015 2.00000
41 -19.9817 2.00000
42 -19.9527 2.00000
43 -19.9316 2.00000
44 -19.9003 2.00000
45 -19.8815 2.00000
46 -19.8418 2.00000
47 -19.8337 2.00000
48 -19.8054 2.00000
49 -19.7963 2.00000
50 -19.7792 2.00000
51 -19.7786 2.00000
52 -19.7712 2.00000
53 -19.7650 2.00000
54 -19.7598 2.00000
55 -19.7404 2.00000
56 -19.7256 2.00000
57 -19.7191 2.00000
58 -19.7058 2.00000
59 -19.7019 2.00000
60 -19.6930 2.00000
61 -19.6802 2.00000
62 -19.6700 2.00000
63 -19.6444 2.00000
64 -19.6359 2.00000
65 -19.6101 2.00000
66 -19.5741 2.00000
67 -19.5224 2.00000
68 -19.4919 2.00000
69 -19.3574 2.00000
70 -19.3063 2.00000
71 -11.5916 2.00000
72 -11.1711 2.00000
73 -10.9842 2.00000
74 -10.9315 2.00000
75 -10.8483 2.00000
76 -10.7709 2.00000
77 -10.7658 2.00000
78 -10.7137 2.00000
79 -10.6572 2.00000
80 -10.6505 2.00000
81 -10.3585 2.00000
82 -10.0989 2.00000
83 -10.0379 2.00000
84 -10.0159 2.00000
85 -9.8493 2.00000
86 -9.7900 2.00000
87 -9.7664 2.00000
88 -9.7246 2.00000
89 -9.7195 2.00000
90 -9.6416 2.00000
91 -9.5405 2.00000
92 -9.3993 2.00000
93 -9.0707 2.00000
94 -8.9759 2.00000
95 -8.9605 2.00000
96 -8.8680 2.00000
97 -8.8631 2.00000
98 -8.7944 2.00000
99 -8.7404 2.00000
100 -8.6424 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57484.04326 57347.83924-68798.31482 -24.95953 330.40755 -96.45908
Hartree 67564.98299 67150.88285-56681.17473 21.85698 334.68935 -11.71261
E(xc) -2611.12604 -2609.59594 -2610.68779 0.74513 -0.15114 -0.28147
Local ************************117591.72297 25.37731 -671.13975 67.31373
n-local -804.63672 -796.85581 -781.04572 -10.07743 -1.60881 -3.48447
augment 337.04482 331.96440 329.03593 -0.18790 0.51574 3.01066
Kinetic 10554.81258 10472.83464 10425.08154 -4.46567 7.13855 45.25621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9867655 -26.3618037 -41.7854370 8.2888942 -0.1485143 3.6429806
in kB -11.5143341 -18.9868686 -30.0956115 5.9700067 -0.1069662 2.6238263
external PRESSURE = -20.1989381 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.103E+03 -.758E+02 0.565E+02 0.853E-12 0.000E+00 0.443E-11 0.103E+03 0.758E+02 -.576E+02 0.131E+00 0.343E-01 0.104E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.000238 0.102583 0.172021
3.60745 1.20693 7.19747 -0.075744 -0.055743 0.030022
2.96150 0.87411 14.28033 -0.141966 -0.077609 -0.136709
0.94443 3.87244 3.50819 -0.012393 -0.034290 0.075717
0.87618 3.72096 10.83849 -0.085168 0.453194 -0.463361
3.39064 3.61268 5.35788 -0.004907 0.016269 0.024830
3.34188 3.39201 12.57824 -0.077052 -0.065194 0.023969
1.22142 6.14950 8.95038 -0.113580 -0.208242 0.316933
3.66488 6.08197 7.18600 -0.025324 0.004269 0.147718
3.15723 5.78687 14.43327 -0.492819 -0.173197 -0.544807
1.07195 8.73013 3.43572 0.002261 -0.001476 0.072040
0.82611 8.53496 10.86184 0.294092 -0.171539 -0.022612
3.47007 8.49364 5.35472 -0.006892 -0.042603 0.020998
3.33922 8.19051 12.63512 -0.008977 0.125631 -0.091509
6.05402 1.68671 9.06180 0.030196 -0.029446 -0.120237
8.43817 0.96283 7.22206 0.079908 -0.015487 -0.003652
7.89979 1.20350 14.46393 0.044169 0.018877 0.030624
5.77992 3.59475 3.48153 0.051463 -0.014669 0.089090
5.81259 4.13731 10.80144 -0.244624 0.809521 -0.135742
8.21829 3.38571 5.37797 0.025064 0.039662 0.023360
8.13633 3.44330 12.56179 0.014503 0.028104 -0.065575
6.12592 6.61369 9.02469 -0.058411 -0.063283 0.198297
8.50051 5.89070 7.14882 0.071450 0.035999 0.126059
7.90833 6.40306 15.29346 -0.288437 0.037405 0.244478
5.85112 8.47203 3.45956 0.037616 0.001244 0.103845
5.71534 9.01134 10.85393 0.391964 -0.690706 0.681887
8.31669 8.28469 5.30648 0.000166 0.002690 -0.003027
8.15941 8.33038 12.77855 -0.008068 0.142148 -0.053375
9.38746 3.77310 15.24981 -0.011231 0.051981 -0.049363
5.25517 2.20825 15.26277 -0.021219 0.325506 0.291378
5.63820 5.01376 16.78830 -0.110165 0.010274 -0.192793
0.66226 0.16681 2.42295 -0.009708 -0.007683 -0.017547
0.75887 0.29854 10.27441 -0.110881 0.009800 -0.088948
2.90234 2.36454 6.28998 0.000961 0.032633 -0.015493
2.94388 1.83162 12.95611 0.022616 0.118689 -0.155749
1.46938 2.63659 2.52250 0.012017 0.027720 -0.026812
1.48663 2.71351 9.72389 -0.026492 -0.195261 -0.140018
4.03951 4.78911 6.27773 0.020876 -0.100739 -0.059004
3.47446 4.27940 13.94780 -0.130431 0.069319 -0.107949
4.49760 3.02877 4.31449 0.048909 -0.020819 -0.041530
4.33448 3.67200 11.26242 -0.412969 -0.655966 1.203069
2.13493 4.26225 4.55615 -0.061496 0.023046 -0.031217
1.90552 3.97009 12.03236 0.059616 -0.018426 0.051121
2.56977 0.70314 8.34894 0.049030 -0.006092 -0.065658
1.47770 0.69919 14.92630 -0.138830 0.033465 0.138826
0.10127 1.42851 7.87645 -0.057638 0.018355 -0.075773
8.73371 2.25147 15.42562 0.033246 -0.045460 0.029652
0.45962 5.08884 2.57202 -0.005110 0.002635 -0.011320
0.65559 5.15467 10.10537 -0.263889 0.181731 -0.486712
2.96912 7.25033 6.28584 -0.016273 0.074588 -0.060575
3.68635 6.71981 13.20498 -0.013525 0.003167 -0.102059
1.58035 7.44972 2.50044 0.009443 -0.017162 -0.023374
1.36834 7.60243 9.65692 -0.037410 0.102986 -0.029598
4.07443 9.68731 6.28742 0.020919 -0.053931 -0.028240
3.64662 9.21173 13.86106 0.076585 -0.150371 -0.062770
4.60886 7.90561 4.34981 0.037886 0.003090 -0.026327
4.25067 8.49844 11.33230 0.247310 0.088781 -0.202652
2.24022 9.12930 4.50392 -0.046350 0.026052 -0.026342
1.78919 8.41866 12.17072 0.112375 -0.004686 0.108392
2.66471 5.64461 8.39878 0.080060 0.022697 -0.115902
0.24468 6.27738 7.66230 -0.036559 0.060067 -0.124873
8.95529 5.23967 15.90198 0.112848 0.038734 0.115822
5.40179 9.64412 2.45033 0.005186 -0.009636 -0.028793
5.57307 0.80063 10.34514 0.090182 -0.044698 0.215538
7.93010 1.91788 6.01076 -0.030276 0.047079 -0.010697
7.62904 1.95573 13.03070 -0.053041 0.060436 -0.033714
6.30340 2.32626 2.53849 -0.013432 0.012937 -0.024296
6.38445 3.18246 9.61212 0.076704 -0.086934 0.132880
8.53081 4.35370 6.64493 -0.012770 -0.115100 -0.086816
8.96360 4.18040 13.72768 -0.013922 -0.026107 -0.049305
9.46665 3.22759 4.35691 0.078512 -0.024989 -0.052081
9.18737 3.20005 11.41404 1.126302 -0.328705 -1.782421
6.94432 3.96806 4.55966 -0.070853 0.017035 -0.038667
6.85007 4.25584 12.05141 0.027663 0.000981 0.014655
7.35881 0.96868 8.43178 -0.068995 0.018575 0.030867
6.48358 1.06302 15.29231 -0.035302 -0.031485 0.055922
4.91743 1.83061 7.91856 0.044040 0.006329 0.033292
3.83599 1.46368 15.52876 -0.086002 0.004586 0.058031
5.36508 4.78358 2.47861 -0.008102 0.013371 -0.049094
5.69316 5.66081 10.26478 -0.188810 0.083365 -0.375827
8.01512 6.79763 5.89224 -0.034687 0.062458 -0.048827
8.07875 6.98724 13.74216 0.024653 0.080119 -0.042597
6.34351 7.18914 2.52059 0.009790 0.004452 -0.027739
6.28342 8.11344 9.62901 -0.008391 0.099322 -0.108049
8.63301 9.22321 6.59846 0.007076 -0.050371 -0.031461
8.60372 9.54030 13.92264 -0.123151 -0.087877 0.058099
9.56397 8.15141 4.28599 0.086913 -0.022136 -0.038840
9.09184 8.09275 11.38789 -0.887600 0.284142 1.972212
7.04670 8.88143 4.49138 -0.086390 0.046269 -0.055873
6.72579 8.83709 12.16542 -0.079823 0.007021 -0.047996
7.52852 6.07982 8.43060 -0.002762 -0.014537 -0.056369
6.42990 5.74615 15.49157 0.034081 -0.062041 0.292385
5.03364 6.65883 7.83177 -0.022978 0.017476 -0.096735
3.99734 5.86962 15.81991 0.252982 -0.013913 0.229645
5.29741 3.46244 16.28364 0.172923 -0.002297 0.100260
5.26874 2.66565 13.67344 -0.028210 0.088745 0.032669
8.10013 7.61440 16.38858 0.191943 0.106081 -0.007900
1.17086 3.57707 15.76540 -0.001900 0.043828 0.019957
1.63872 6.31444 14.71203 -0.065994 0.090152 -0.053550
6.77050 4.70596 17.97853 0.193845 -0.196585 -0.001216
4.59027 5.81602 17.92463 0.382693 -0.353360 0.075895
0.96997 1.11061 2.51920 0.001375 -0.018253 -0.004638
1.91101 2.92067 1.70578 0.006699 -0.016184 0.007764
0.89969 5.98315 2.57297 0.006142 0.001581 0.001749
2.01151 7.69841 1.66639 -0.001526 -0.010634 0.025135
5.73694 0.83651 2.53741 0.004492 -0.013418 -0.019544
6.67964 2.59178 1.68331 0.004234 -0.011483 0.010023
5.73957 5.70577 2.54378 0.013890 0.011876 0.001208
6.73312 7.44186 1.66745 0.009940 -0.017182 0.019618
5.96969 2.22006 13.15012 0.029575 -0.018370 -0.048872
0.79239 0.14808 14.50195 0.007331 0.000498 -0.013874
7.48887 8.36383 16.28826 0.042351 0.025627 0.059018
1.44122 2.63477 15.79788 -0.003651 0.038463 -0.006887
1.11687 5.98614 15.46652 0.091737 -0.035396 0.017698
7.60916 5.17886 17.93582 0.370735 0.095514 -0.067638
4.94103 5.88645 18.82852 0.149004 -0.137244 -0.138728
3.76699 6.25035 16.71936 -0.447674 0.157780 -0.326421
-----------------------------------------------------------------------------------
total drift: 0.070195 0.033658 0.013861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0624992633 eV
energy without entropy= -846.0796453409 energy(sigma->0) = -846.06821462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.994 0.512 2.138
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.471 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.993 0.513 2.134
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.624 0.989 0.519 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.938 0.463 2.021
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.980 0.518 2.116
28 0.598 0.885 0.426 1.909
29 0.624 0.961 0.479 2.063
30 0.621 0.963 0.486 2.071
31 0.594 0.877 0.424 1.895
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.235 2.982 0.006 4.224
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 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.975 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.965 0.006 4.207
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.237 2.993 0.006 4.236
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 1.240 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
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 1.239 2.955 0.006 4.200
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 4.240
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 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
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 1.240 2.952 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.243 2.976 0.008 4.227
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 1.229 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.944 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
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 1.240 2.965 0.006 4.211
93 1.231 3.007 0.005 4.242
94 1.235 3.007 0.008 4.251
95 1.226 2.989 0.004 4.219
96 1.245 2.982 0.011 4.238
97 1.244 2.953 0.011 4.208
98 1.245 2.957 0.011 4.213
99 1.241 2.966 0.010 4.217
100 1.244 2.956 0.011 4.210
101 1.244 2.946 0.010 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
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 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.154 0.006 0.000 0.160
117 0.136 0.006 0.000 0.142
--------------------------------------------------
tot 108.07 239.27 16.07 363.41
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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): 601.405
User time (sec): 453.605
System time (sec): 147.800
Elapsed time (sec): 602.121
Maximum memory used (kb): 942452.
Average memory used (kb): N/A
Minor page faults: 266200
Major page faults: 0
Voluntary context switches: 15205