iterations/neb0_image09_iter46_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 11:00:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 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 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.599 0.614- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.63 100 1.65 92 1.65 101 1.65
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.190 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.689 0.560- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.664- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.674- 117 0.96 10 1.63
95 0.560 0.338 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.571 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.552 0.558 0.805- 101 0.97
117 0.372 0.682 0.703- 94 0.96
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)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304162590 0.089886910 0.609524690
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340820610 0.351547250 0.537378550
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316680430 0.598711700 0.614002140
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339303670 0.841655620 0.538619990
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811751160 0.122809120 0.616987900
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831577220 0.354003830 0.536212670
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814117960 0.657893870 0.653447290
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834274230 0.856583850 0.545332720
0.964054110 0.388993030 0.650521290
0.543413440 0.218902920 0.653399700
0.625485920 0.483539400 0.722043440
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306992000 0.189613530 0.553143810
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353556510 0.442804410 0.595528310
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191381220 0.406109180 0.514659540
0.260968990 0.073721060 0.356579720
0.150672770 0.075513070 0.636877260
0.007642540 0.148162020 0.336411780
0.895646730 0.232053490 0.657854340
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373501870 0.688673420 0.560084890
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372058280 0.944012980 0.591855420
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180352410 0.867986270 0.519900960
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931845450 0.544999230 0.677392030
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780777030 0.200537440 0.555987940
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914386090 0.430425470 0.586268070
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699579770 0.437402700 0.514753130
0.752439570 0.100971920 0.360115750
0.667394520 0.099578950 0.652282940
0.501895550 0.189427200 0.338209490
0.394380660 0.147828830 0.663514240
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822611150 0.719176310 0.587064210
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883930810 0.978844510 0.593792850
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686979680 0.908826160 0.519527520
0.769855280 0.625497020 0.360065400
0.671554370 0.573319300 0.665307000
0.513820880 0.684917630 0.334504850
0.399243630 0.618725810 0.673895820
0.560457340 0.338046070 0.700570730
0.543931230 0.278038050 0.587443870
0.832733870 0.783380720 0.699574440
0.120814500 0.365580280 0.671764920
0.158046070 0.650563990 0.621603260
0.758310480 0.434608370 0.760772810
0.524386100 0.570572480 0.765685580
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613443810 0.232836800 0.563456040
0.081287390 0.018283010 0.618340360
0.770480320 0.860808830 0.695743490
0.145933820 0.268123900 0.672679990
0.105899910 0.618259310 0.654669270
0.829217700 0.503208630 0.766647570
0.551511860 0.557879970 0.805376970
0.371789580 0.682011400 0.703101700
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30416259 0.08988691 0.60952469
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34082061 0.35154725 0.53737855
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31668043 0.59871170 0.61400214
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33930367 0.84165562 0.53861999
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81175116 0.12280912 0.61698790
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83157722 0.35400383 0.53621267
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81411796 0.65789387 0.65344729
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83427423 0.85658385 0.54533272
0.96405411 0.38899303 0.65052129
0.54341344 0.21890292 0.65339970
0.62548592 0.48353940 0.72204344
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30699200 0.18961353 0.55314381
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35355651 0.44280441 0.59552831
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19138122 0.40610918 0.51465954
0.26096899 0.07372106 0.35657972
0.15067277 0.07551307 0.63687726
0.00764254 0.14816202 0.33641178
0.89564673 0.23205349 0.65785434
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37350187 0.68867342 0.56008489
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37205828 0.94401298 0.59185542
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18035241 0.86798627 0.51990096
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93184545 0.54499923 0.67739203
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78077703 0.20053744 0.55598794
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91438609 0.43042547 0.58626807
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69957977 0.43740270 0.51475313
0.75243957 0.10097192 0.36011575
0.66739452 0.09957895 0.65228294
0.50189555 0.18942720 0.33820949
0.39438066 0.14782883 0.66351424
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82261115 0.71917631 0.58706421
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88393081 0.97884451 0.59379285
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68697968 0.90882616 0.51952752
0.76985528 0.62549702 0.36006540
0.67155437 0.57331930 0.66530700
0.51382088 0.68491763 0.33450485
0.39924363 0.61872581 0.67389582
0.56045734 0.33804607 0.70057073
0.54393123 0.27803805 0.58744387
0.83273387 0.78338072 0.69957444
0.12081450 0.36558028 0.67176492
0.15804607 0.65056399 0.62160326
0.75831048 0.43460837 0.76077281
0.52438610 0.57057248 0.76568558
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61344381 0.23283680 0.56345604
0.08128739 0.01828301 0.61834036
0.77048032 0.86080883 0.69574349
0.14593382 0.26812390 0.67267999
0.10589991 0.61825931 0.65466927
0.82921770 0.50320863 0.76664757
0.55151186 0.55787997 0.80537697
0.37178958 0.68201140 0.70310170
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96385761 0.87588681 14.27974939
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32106509 3.42558890 12.58953271
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08583545 5.83403839 14.38464566
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30628354 8.20136169 12.61861677
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90996306 1.19669136 14.45459509
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10315454 3.44952660 12.56221884
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93302592 6.41072840 15.30875401
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12943506 8.34682714 12.77588046
9.39405175 3.79047256 15.24020462
5.29519445 2.13306010 15.30763908
6.09493496 4.71176265 16.91580266
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99142829 1.84765491 12.95887617
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44516777 4.31482787 13.95184668
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86487985 3.95725780 12.05727901
2.54296535 0.71836160 8.35383557
1.46820369 0.73582352 14.92055665
0.07447136 1.44373813 7.88134753
8.72746834 2.26120346 15.41200096
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63952174 6.71065418 13.12148958
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62545494 9.19876456 13.86579939
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75741160 8.45793597 12.18007332
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08020026 5.31064690 15.86972371
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60814123 1.95410099 13.02550754
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91007066 4.19420352 13.73490074
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81692914 4.26219188 12.05947161
7.33201195 0.98390270 8.43667655
6.50330577 0.97032915 15.28147599
4.89063085 1.84583925 7.92346370
3.84297135 1.44049142 15.54459929
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01578628 7.00788410 13.75355245
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61330467 9.53817414 13.91118888
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69414984 8.85589293 12.17132449
7.50171620 6.09504312 8.43549697
6.54384068 5.58660672 15.58659950
5.00683508 6.67405656 7.83667258
3.89035769 6.02906228 15.78781562
5.46127567 3.29402908 16.41274688
5.30023996 2.70929173 13.76244700
8.11442530 7.63351242 16.38940612
1.17725515 3.56233123 15.73789358
1.54005148 6.33930370 14.56272226
7.38921998 4.23496303 17.82314195
5.10978596 5.55984083 17.93823675
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.97759279 2.26883629 13.20046780
0.79209034 0.17815550 14.48628009
7.50780679 8.38799670 16.29965585
1.42202584 2.61268508 15.75933155
1.03192261 6.02451656 15.33738216
8.08016262 4.90342592 17.96077394
5.37410805 5.43616095 18.86811393
3.62283664 6.64573733 16.47204164
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352
Maximum index for augmentation-charges 1356 (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) : 0.4236890E+04 (-0.2386362E+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 = 46158.00199545
-Hartree energ DENC = -76263.00776702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95135377
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01348688
eigenvalues EBANDS = -1931.12873549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.89025000 eV
energy without entropy = 4236.87676313 energy(sigma->0) = 4236.88575438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664677E+04 (-0.4564735E+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 = 46158.00199545
-Hartree energ DENC = -76263.00776702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95135377
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01063693
eigenvalues EBANDS = -6595.80334611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.78721056 eV
energy without entropy = -427.79784749 energy(sigma->0) = -427.79075621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151588E+03 (-0.5129906E+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 = 46158.00199545
-Hartree energ DENC = -76263.00776702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95135377
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18834736
eigenvalues EBANDS = -7111.13984913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94600316 eV
energy without entropy = -943.13435052 energy(sigma->0) = -943.00878561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229659E+02 (-0.1225143E+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 = 46158.00199545
-Hartree energ DENC = -76263.00776702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95135377
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19237484
eigenvalues EBANDS = -7123.44046325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.24258979 eV
energy without entropy = -955.43496464 energy(sigma->0) = -955.30671474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4041777E+00 (-0.4036464E+00)
number of electron 560.0000432 magnetization
augmentation part 51.8810481 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -76263.00776702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95135377
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19217433
eigenvalues EBANDS = -7123.84444046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64676752 eV
energy without entropy = -955.83894185 energy(sigma->0) = -955.71082563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080201E+03 (-0.4714865E+02)
number of electron 560.0000360 magnetization
augmentation part 42.2413304 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -77586.31145607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81258545
PAW double counting = 45911.51753111 -45514.88616040
entropy T*S EENTRO = 0.06527401
eigenvalues EBANDS = -5752.54363329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62669273 eV
energy without entropy = -847.69196675 energy(sigma->0) = -847.64845074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5565625E+00 (-0.1465984E+01)
number of electron 560.0000358 magnetization
augmentation part 41.5582421 magnetization
Broyden mixing:
rms(total) = 0.14753E+01 rms(broyden)= 0.14751E+01
rms(prec ) = 0.15057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
1.2831 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -77805.40988888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96716875
PAW double counting = 65550.87210586 -65153.92171226
entropy T*S EENTRO = 0.10889847
eigenvalues EBANDS = -5544.40586859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07013020 eV
energy without entropy = -847.17902867 energy(sigma->0) = -847.10642969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3412334E+00 (-0.1801729E+00)
number of electron 560.0000362 magnetization
augmentation part 41.7742334 magnetization
Broyden mixing:
rms(total) = 0.60884E+00 rms(broyden)= 0.60875E+00
rms(prec ) = 0.62764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
1.0700 1.0700 2.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -77919.85704632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99710471
PAW double counting = 75834.41432763 -75437.49396188
entropy T*S EENTRO = 0.04867838
eigenvalues EBANDS = -5433.55716572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72889676 eV
energy without entropy = -846.77757514 energy(sigma->0) = -846.74512289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.7706951E-01 (-0.7132304E-01)
number of electron 560.0000362 magnetization
augmentation part 41.7045402 magnetization
Broyden mixing:
rms(total) = 0.15697E+00 rms(broyden)= 0.15662E+00
rms(prec ) = 0.17274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.4565 1.1179 1.1179 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78040.80324756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23802045
PAW double counting = 83011.78660716 -82615.42114505
entropy T*S EENTRO = 0.05581419
eigenvalues EBANDS = -5317.22704290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65182726 eV
energy without entropy = -846.70764145 energy(sigma->0) = -846.67043199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.2292977E-01 (-0.1544653E-01)
number of electron 560.0000362 magnetization
augmentation part 41.6739686 magnetization
Broyden mixing:
rms(total) = 0.11578E+00 rms(broyden)= 0.11526E+00
rms(prec ) = 0.13131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.5010 1.2804 1.0639 0.8038 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78065.00184960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09223603
PAW double counting = 83254.51111343 -82858.15914831
entropy T*S EENTRO = 0.07781605
eigenvalues EBANDS = -5293.86823153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62889749 eV
energy without entropy = -846.70671354 energy(sigma->0) = -846.65483618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.2717197E-01 (-0.6943170E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6663447 magnetization
Broyden mixing:
rms(total) = 0.84771E-01 rms(broyden)= 0.84316E-01
rms(prec ) = 0.10490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
2.4787 1.7534 0.9754 0.9754 0.9307 0.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78080.94959864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36094754
PAW double counting = 83145.98641275 -82749.59229058
entropy T*S EENTRO = 0.11797519
eigenvalues EBANDS = -5278.24433823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60172552 eV
energy without entropy = -846.71970071 energy(sigma->0) = -846.64105058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) : 0.1120106E-01 (-0.1428148E-01)
number of electron 560.0000360 magnetization
augmentation part 41.6703715 magnetization
Broyden mixing:
rms(total) = 0.11446E+00 rms(broyden)= 0.11377E+00
rms(prec ) = 0.13458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.5387 1.5529 1.0597 1.0597 1.0377 0.4527 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78089.36598631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46115167
PAW double counting = 82875.48632383 -82479.03382823
entropy T*S EENTRO = 0.13258810
eigenvalues EBANDS = -5269.98993996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59052446 eV
energy without entropy = -846.72311255 energy(sigma->0) = -846.63472049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1247223E-01 (-0.5279262E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6714069 magnetization
Broyden mixing:
rms(total) = 0.43814E-01 rms(broyden)= 0.42970E-01
rms(prec ) = 0.58008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.5493 1.5747 1.1299 1.1299 1.0527 0.7904 0.4139 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78098.71004670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55264553
PAW double counting = 82856.54914325 -82460.07259577
entropy T*S EENTRO = 0.13349249
eigenvalues EBANDS = -5260.74985746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57805222 eV
energy without entropy = -846.71154471 energy(sigma->0) = -846.62254972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.4180041E-02 (-0.1501445E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6703727 magnetization
Broyden mixing:
rms(total) = 0.34097E-01 rms(broyden)= 0.33956E-01
rms(prec ) = 0.43654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.5787 1.8337 1.1509 1.1509 1.0572 0.8278 0.8278 0.3970 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78109.54764880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64504692
PAW double counting = 82748.17193149 -82351.67140894
entropy T*S EENTRO = 0.13954639
eigenvalues EBANDS = -5250.03050569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57387218 eV
energy without entropy = -846.71341857 energy(sigma->0) = -846.62038764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.2087479E-02 (-0.1914071E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6684806 magnetization
Broyden mixing:
rms(total) = 0.31215E-01 rms(broyden)= 0.30982E-01
rms(prec ) = 0.39390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.5466 2.5466 1.0529 1.0529 1.0019 1.0019 0.7417 0.6264 0.3735 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78121.42447741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72789642
PAW double counting = 82614.78925454 -82218.25362764
entropy T*S EENTRO = 0.14114296
eigenvalues EBANDS = -5238.27114002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57178470 eV
energy without entropy = -846.71292766 energy(sigma->0) = -846.61883235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.7608516E-03 (-0.1108681E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6670303 magnetization
Broyden mixing:
rms(total) = 0.39565E-01 rms(broyden)= 0.39321E-01
rms(prec ) = 0.53046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
2.5424 2.5424 1.2776 1.2776 1.0620 1.0620 0.7905 0.7365 0.4887 0.3870
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78132.70440292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79015858
PAW double counting = 82478.39727893 -82081.83181489
entropy T*S EENTRO = 0.14533580
eigenvalues EBANDS = -5227.08826751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57254555 eV
energy without entropy = -846.71788136 energy(sigma->0) = -846.62099082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9789475E-03 (-0.1149682E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6678180 magnetization
Broyden mixing:
rms(total) = 0.19851E-01 rms(broyden)= 0.19682E-01
rms(prec ) = 0.24853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
2.7284 2.4956 1.4415 1.4415 1.0551 1.0551 0.8274 0.8274 0.7195 0.4181
0.3711 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78138.73403780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79907651
PAW double counting = 82491.22893067 -82094.65512384
entropy T*S EENTRO = 0.14424392
eigenvalues EBANDS = -5221.07382252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57156661 eV
energy without entropy = -846.71581052 energy(sigma->0) = -846.61964791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1796234E-02 (-0.2383580E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6674784 magnetization
Broyden mixing:
rms(total) = 0.11787E-01 rms(broyden)= 0.11723E-01
rms(prec ) = 0.15908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
2.8779 2.4985 1.3330 1.3330 1.1121 1.1121 0.9197 0.9197 0.7337 0.7337
0.4387 0.3777 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78146.82428045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83234999
PAW double counting = 82495.02249748 -82098.44297692
entropy T*S EENTRO = 0.14592025
eigenvalues EBANDS = -5213.02603964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57336284 eV
energy without entropy = -846.71928309 energy(sigma->0) = -846.62200292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2448580E-02 (-0.1788784E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6682050 magnetization
Broyden mixing:
rms(total) = 0.72086E-02 rms(broyden)= 0.71535E-02
rms(prec ) = 0.10360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
3.3839 2.5507 1.4911 1.4911 1.4265 0.8662 0.8662 1.0762 0.9101 0.9101
0.6462 0.4361 0.3777 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78153.33086017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84956388
PAW double counting = 82504.73100830 -82108.14917604
entropy T*S EENTRO = 0.14767018
eigenvalues EBANDS = -5206.54318402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57581142 eV
energy without entropy = -846.72348160 energy(sigma->0) = -846.62503481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3857929E-02 (-0.1688489E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6671889 magnetization
Broyden mixing:
rms(total) = 0.12582E-01 rms(broyden)= 0.12516E-01
rms(prec ) = 0.16365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
4.0303 2.5565 2.0999 1.2717 1.2717 0.9159 0.9159 1.0747 0.8543 0.8543
0.8784 0.6802 0.2401 0.4263 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78160.62102443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87296544
PAW double counting = 82513.73291783 -82117.15147882
entropy T*S EENTRO = 0.14839028
eigenvalues EBANDS = -5199.28060610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57966935 eV
energy without entropy = -846.72805963 energy(sigma->0) = -846.62913278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1599377E-02 (-0.1252414E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6671022 magnetization
Broyden mixing:
rms(total) = 0.39435E-02 rms(broyden)= 0.38547E-02
rms(prec ) = 0.47896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
4.4299 2.6029 2.1548 1.3101 1.3101 1.1599 1.1167 1.1167 0.8634 0.8634
0.8295 0.8295 0.6308 0.2401 0.4264 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78163.95069754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87676088
PAW double counting = 82528.66832419 -82132.08719305
entropy T*S EENTRO = 0.14821177
eigenvalues EBANDS = -5195.95584143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58126873 eV
energy without entropy = -846.72948050 energy(sigma->0) = -846.63067265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1287346E-02 (-0.2830240E-04)
number of electron 560.0000360 magnetization
augmentation part 41.6671268 magnetization
Broyden mixing:
rms(total) = 0.22114E-02 rms(broyden)= 0.21966E-02
rms(prec ) = 0.29232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
5.3571 2.6757 2.3131 1.3324 1.3324 1.1415 1.1415 1.1047 0.9018 0.9018
0.8577 0.8577 0.6608 0.6608 0.4263 0.3777 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78165.97518203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87924300
PAW double counting = 82536.25793848 -82139.67874635
entropy T*S EENTRO = 0.14842640
eigenvalues EBANDS = -5193.93340201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58255607 eV
energy without entropy = -846.73098247 energy(sigma->0) = -846.63203154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.8199880E-03 (-0.7918020E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6668996 magnetization
Broyden mixing:
rms(total) = 0.22763E-02 rms(broyden)= 0.22692E-02
rms(prec ) = 0.30752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
5.9905 2.7659 2.5283 1.4769 1.4769 1.1068 1.1068 0.9909 0.9909 0.8679
0.8679 0.8030 0.7810 0.7810 0.5885 0.2401 0.4265 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78167.33006512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88163641
PAW double counting = 82543.22730611 -82146.65034433
entropy T*S EENTRO = 0.14845319
eigenvalues EBANDS = -5192.57952876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58337606 eV
energy without entropy = -846.73182925 energy(sigma->0) = -846.63286046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.3874033E-03 (-0.4071100E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6669007 magnetization
Broyden mixing:
rms(total) = 0.13531E-02 rms(broyden)= 0.13427E-02
rms(prec ) = 0.16143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
6.5023 2.9837 2.5912 1.6126 1.6126 1.1436 1.1436 1.1298 1.1298 0.8673
0.8673 0.8532 0.8532 0.7898 0.6398 0.2401 0.3777 0.4265 0.5409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78167.84994418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88116903
PAW double counting = 82548.20236940 -82151.62638673
entropy T*S EENTRO = 0.14825700
eigenvalues EBANDS = -5192.05839442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58376346 eV
energy without entropy = -846.73202046 energy(sigma->0) = -846.63318246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.2995028E-03 (-0.2369912E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6670572 magnetization
Broyden mixing:
rms(total) = 0.10765E-02 rms(broyden)= 0.10720E-02
rms(prec ) = 0.12657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
7.2848 3.1463 2.4945 2.4945 1.3624 1.3624 1.0678 1.0433 1.0433 0.9225
0.9225 0.8728 0.8728 0.8419 0.8419 0.2401 0.6289 0.3777 0.4265 0.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78168.16833413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87996266
PAW double counting = 82548.09404745 -82151.51809742
entropy T*S EENTRO = 0.14817943
eigenvalues EBANDS = -5191.73898741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58406297 eV
energy without entropy = -846.73224239 energy(sigma->0) = -846.63345611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1400337E-03 (-0.1126330E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6670376 magnetization
Broyden mixing:
rms(total) = 0.55935E-03 rms(broyden)= 0.55521E-03
rms(prec ) = 0.64978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
7.3784 3.2282 2.5573 2.4126 1.2640 1.2640 1.0485 1.0485 1.1857 1.0994
1.0994 0.8519 0.8519 0.8827 0.8827 0.7212 0.6816 0.2401 0.3777 0.4265
0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78168.30772694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88015331
PAW double counting = 82545.26082100 -82148.68467677
entropy T*S EENTRO = 0.14809973
eigenvalues EBANDS = -5191.60003977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58420300 eV
energy without entropy = -846.73230273 energy(sigma->0) = -846.63356958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3815359E-04 (-0.5091462E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6669860 magnetization
Broyden mixing:
rms(total) = 0.61933E-03 rms(broyden)= 0.61821E-03
rms(prec ) = 0.78112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
7.3774 3.0733 2.4561 2.4561 1.9237 1.2808 1.2808 1.0878 1.0878 0.8849
0.8849 0.9627 0.9627 0.8840 0.8840 0.8259 0.8259 0.2401 0.6346 0.3777
0.4265 0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78168.33217832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88049906
PAW double counting = 82545.06970663 -82148.49350733
entropy T*S EENTRO = 0.14806894
eigenvalues EBANDS = -5191.57599657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58424115 eV
energy without entropy = -846.73231009 energy(sigma->0) = -846.63359747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2193442E-04 (-0.2633594E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6669651 magnetization
Broyden mixing:
rms(total) = 0.31643E-03 rms(broyden)= 0.31561E-03
rms(prec ) = 0.39665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
7.8348 3.6508 2.9224 2.6278 2.0479 1.4272 1.4272 1.0258 1.0258 0.8735
0.8735 1.0473 1.0473 0.9434 0.9434 0.8733 0.8733 0.7917 0.2401 0.6502
0.3777 0.4265 0.5316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78168.32707143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88071769
PAW double counting = 82544.50049079 -82147.92419186
entropy T*S EENTRO = 0.14807492
eigenvalues EBANDS = -5191.58144964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58426309 eV
energy without entropy = -846.73233801 energy(sigma->0) = -846.63362140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2263158E-04 (-0.2442546E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6669592 magnetization
Broyden mixing:
rms(total) = 0.20665E-03 rms(broyden)= 0.20320E-03
rms(prec ) = 0.23852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
7.9728 3.8243 2.6034 2.6034 2.1292 1.3659 1.3659 1.1203 1.1203 0.8851
0.8851 1.1394 0.9643 0.9643 0.8373 0.8373 0.9922 0.8428 0.8428 0.2401
0.6503 0.3777 0.4265 0.5316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78168.34968127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88069893
PAW double counting = 82544.06355575 -82147.48718820
entropy T*S EENTRO = 0.14806399
eigenvalues EBANDS = -5191.55890137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58428572 eV
energy without entropy = -846.73234971 energy(sigma->0) = -846.63364038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1996610E-05 (-0.8298919E-07)
number of electron 560.0000360 magnetization
augmentation part 41.6669592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.00199545
-Hartree energ DENC = -78168.34751027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88054851
PAW double counting = 82544.33056817 -82147.75421096
entropy T*S EENTRO = 0.14804577
eigenvalues EBANDS = -5191.56089538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58428772 eV
energy without entropy = -846.73233349 energy(sigma->0) = -846.63363631
--------------------------------------------------------------------------------------------------------
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 -90.0946 2 -90.1105 3 -90.1388 4 -89.9196 5 -89.9690
6 -90.1052 7 -90.2736 8 -90.0446 9 -90.0656 10 -89.6360
11 -89.9192 12 -90.2240 13 -90.1030 14 -90.0232 15 -90.2187
16 -90.0705 17 -90.9564 18 -89.9234 19 -90.1851 20 -90.0735
21 -90.2505 22 -90.0146 23 -89.9976 24 -90.5411 25 -89.9243
26 -90.3389 27 -90.0846 28 -91.0747 29 -90.6414 30 -90.4035
31 -90.1035 32 -75.4738 33 -76.0921 34 -75.9854 35 -76.0189
36 -76.4682 37 -75.9417 38 -75.9803 39 -75.6706 40 -75.9861
41 -76.1261 42 -76.0073 43 -75.7395 44 -75.9711 45 -76.2500
46 -75.9446 47 -76.4916 48 -75.4562 49 -75.9352 50 -75.9405
51 -75.8628 52 -76.4548 53 -76.0567 54 -75.9974 55 -76.1131
56 -75.9936 57 -76.0991 58 -76.0035 59 -76.1567 60 -75.9396
61 -75.9088 62 -76.3384 63 -75.4623 64 -76.2598 65 -75.9468
66 -76.7009 67 -76.5012 68 -76.2012 69 -75.9477 70 -76.3920
71 -76.0061 72 -76.1873 73 -75.9995 74 -76.3411 75 -76.0127
76 -76.5033 77 -76.0628 78 -76.1910 79 -75.4604 80 -75.8811
81 -75.9281 82 -76.3847 83 -76.5058 84 -75.9922 85 -75.9764
86 -76.7288 87 -76.0159 88 -76.3285 89 -76.0120 90 -76.2435
91 -75.9493 92 -76.0169 93 -75.9629 94 -75.7502 95 -76.2496
96 -76.1975 97 -76.1439 98 -76.1360 99 -75.7550 100 -75.8289
101 -75.9025 102 -38.9535 103 -40.6990 104 -38.9665 105 -40.6776
106 -38.9356 107 -40.7263 108 -38.9539 109 -40.7320 110 -40.1928
111 -40.2272 112 -40.4071 113 -39.9899 114 -39.7838 115 -40.1526
116 -40.1950 117 -40.1461
E-fermi : -2.3041 XC(G=0): -6.1305 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2004 2.00000
2 -21.6830 2.00000
3 -21.6218 2.00000
4 -21.5244 2.00000
5 -21.4987 2.00000
6 -21.3825 2.00000
7 -21.3733 2.00000
8 -21.3452 2.00000
9 -21.3145 2.00000
10 -21.2810 2.00000
11 -21.2687 2.00000
12 -21.2505 2.00000
13 -21.1778 2.00000
14 -21.1077 2.00000
15 -21.0124 2.00000
16 -20.9698 2.00000
17 -20.9205 2.00000
18 -20.9081 2.00000
19 -20.8143 2.00000
20 -20.7997 2.00000
21 -20.7699 2.00000
22 -20.7635 2.00000
23 -20.7477 2.00000
24 -20.6907 2.00000
25 -20.5852 2.00000
26 -20.5185 2.00000
27 -20.4460 2.00000
28 -20.4061 2.00000
29 -20.3402 2.00000
30 -20.3224 2.00000
31 -20.3076 2.00000
32 -20.2754 2.00000
33 -20.2405 2.00000
34 -20.1803 2.00000
35 -20.1402 2.00000
36 -20.1155 2.00000
37 -20.1008 2.00000
38 -20.0792 2.00000
39 -20.0524 2.00000
40 -20.0245 2.00000
41 -20.0137 2.00000
42 -19.9407 2.00000
43 -19.9245 2.00000
44 -19.9178 2.00000
45 -19.8768 2.00000
46 -19.8519 2.00000
47 -19.8282 2.00000
48 -19.8190 2.00000
49 -19.7982 2.00000
50 -19.7449 2.00000
51 -19.7309 2.00000
52 -19.7249 2.00000
53 -19.7032 2.00000
54 -19.6847 2.00000
55 -19.6678 2.00000
56 -19.6649 2.00000
57 -19.6642 2.00000
58 -19.6551 2.00000
59 -19.6358 2.00000
60 -19.6354 2.00000
61 -19.6267 2.00000
62 -19.6178 2.00000
63 -19.6141 2.00000
64 -19.5965 2.00000
65 -19.5820 2.00000
66 -19.5686 2.00000
67 -19.5605 2.00000
68 -19.5485 2.00000
69 -19.5447 2.00000
70 -19.4276 2.00000
71 -11.5301 2.00000
72 -11.0971 2.00000
73 -11.0120 2.00000
74 -10.7624 2.00000
75 -10.7509 2.00000
76 -10.7162 2.00000
77 -10.6944 2.00000
78 -10.6573 2.00000
79 -10.6217 2.00000
80 -10.4853 2.00000
81 -10.3293 2.00000
82 -9.9653 2.00000
83 -9.9500 2.00000
84 -9.8874 2.00000
85 -9.7767 2.00000
86 -9.7649 2.00000
87 -9.7438 2.00000
88 -9.6844 2.00000
89 -9.6734 2.00000
90 -9.5801 2.00000
91 -9.5567 2.00000
92 -9.2350 2.00000
93 -9.0077 2.00000
94 -8.8984 2.00000
95 -8.8650 2.00000
96 -8.7951 2.00000
97 -8.7390 2.00000
98 -8.7228 2.00000
99 -8.6189 2.00000
100 -8.5693 2.00000
101 -8.5367 2.00000
102 -8.4988 2.00000
103 -8.4145 2.00000
104 -8.3491 2.00000
105 -8.2970 2.00000
106 -8.2336 2.00000
107 -8.1448 2.00000
108 -8.1225 2.00000
109 -8.0325 2.00000
110 -8.0174 2.00000
111 -8.0109 2.00000
112 -7.9860 2.00000
113 -7.9013 2.00000
114 -7.8789 2.00000
115 -7.8732 2.00000
116 -7.8311 2.00000
117 -7.8149 2.00000
118 -7.7985 2.00000
119 -7.7476 2.00000
120 -7.7179 2.00000
121 -7.6937 2.00000
122 -7.6458 2.00000
123 -7.6442 2.00000
124 -7.6023 2.00000
125 -7.5566 2.00000
126 -7.5301 2.00000
127 -7.5116 2.00000
128 -7.4750 2.00000
129 -7.4659 2.00000
130 -7.4342 2.00000
131 -7.4015 2.00000
132 -7.3947 2.00000
133 -7.3414 2.00000
134 -7.3304 2.00000
135 -7.3287 2.00000
136 -7.2424 2.00000
137 -7.1901 2.00000
138 -7.1751 2.00000
139 -6.9515 2.00000
140 -6.8683 2.00000
141 -6.7254 2.00000
142 -6.3516 2.00000
143 -6.0677 2.00000
144 -5.8178 2.00000
145 -5.7376 2.00000
146 -5.6659 2.00000
147 -5.6598 2.00000
148 -5.5879 2.00000
149 -5.5011 2.00000
150 -5.4701 2.00000
151 -5.4244 2.00000
152 -5.4046 2.00000
153 -5.3821 2.00000
154 -5.3476 2.00000
155 -5.3308 2.00000
156 -5.2876 2.00000
157 -5.2711 2.00000
158 -5.2673 2.00000
159 -5.2411 2.00000
160 -5.2157 2.00000
161 -5.1935 2.00000
162 -5.1540 2.00000
163 -5.1359 2.00000
164 -5.1220 2.00000
165 -5.1049 2.00000
166 -5.0880 2.00000
167 -5.0318 2.00000
168 -4.9924 2.00000
169 -4.9571 2.00000
170 -4.9302 2.00000
171 -4.9051 2.00000
172 -4.8844 2.00000
173 -4.8729 2.00000
174 -4.8324 2.00000
175 -4.8224 2.00000
176 -4.8082 2.00000
177 -4.7838 2.00000
178 -4.7538 2.00000
179 -4.7072 2.00000
180 -4.6991 2.00000
181 -4.6679 2.00000
182 -4.6417 2.00000
183 -4.6348 2.00000
184 -4.6215 2.00000
185 -4.5796 2.00000
186 -4.5599 2.00000
187 -4.5439 2.00000
188 -4.5348 2.00000
189 -4.5338 2.00000
190 -4.5130 2.00000
191 -4.4943 2.00000
192 -4.4444 2.00000
193 -4.4299 2.00000
194 -4.4099 2.00000
195 -4.4011 2.00000
196 -4.3936 2.00000
197 -4.3452 2.00000
198 -4.3385 2.00000
199 -4.3254 2.00000
200 -4.2765 2.00000
201 -4.2462 2.00000
202 -4.2061 2.00000
203 -4.1802 2.00000
204 -4.1575 2.00000
205 -4.1429 2.00000
206 -4.1251 2.00000
207 -4.1088 2.00000
208 -4.0802 2.00000
209 -4.0623 2.00000
210 -4.0418 2.00000
211 -4.0351 2.00000
212 -4.0195 2.00000
213 -3.9766 2.00000
214 -3.9034 2.00000
215 -3.8835 2.00000
216 -3.8638 2.00000
217 -3.8380 2.00000
218 -3.8060 2.00000
219 -3.7822 2.00000
220 -3.7692 2.00000
221 -3.7570 2.00000
222 -3.7332 2.00000
223 -3.7150 2.00000
224 -3.6871 2.00000
225 -3.6561 2.00000
226 -3.6241 2.00000
227 -3.6117 2.00000
228 -3.5937 2.00000
229 -3.5913 2.00000
230 -3.5701 2.00000
231 -3.5578 2.00000
232 -3.5514 2.00000
233 -3.5393 2.00000
234 -3.4848 2.00000
235 -3.4763 2.00000
236 -3.4208 2.00000
237 -3.4152 2.00000
238 -3.4012 2.00000
239 -3.3788 2.00000
240 -3.3649 2.00000
241 -3.3582 2.00000
242 -3.3157 2.00000
243 -3.2931 2.00000
244 -3.2749 2.00000
245 -3.2444 2.00000
246 -3.2098 2.00000
247 -3.1885 2.00000
248 -3.1670 2.00000
249 -3.1551 2.00000
250 -3.1489 2.00000
251 -3.1207 2.00000
252 -3.0993 2.00000
253 -3.0776 2.00000
254 -3.0508 2.00000
255 -3.0213 2.00000
256 -3.0040 2.00001
257 -2.9947 2.00001
258 -2.9610 2.00003
259 -2.9572 2.00004
260 -2.9407 2.00006
261 -2.9314 2.00009
262 -2.9006 2.00021
263 -2.8810 2.00035
264 -2.8578 2.00064
265 -2.8500 2.00078
266 -2.8056 2.00224
267 -2.7551 2.00645
268 -2.7410 2.00842
269 -2.6941 2.01874
270 -2.6690 2.02702
271 -2.6581 2.03123
272 -2.6068 2.05408
273 -2.5508 2.07089
274 -2.5437 2.07069
275 -2.5035 2.04963
276 -2.4887 2.03037
277 -2.4555 1.95634
278 -2.4290 1.86153
279 -2.4045 1.74268
280 -2.3943 1.68415
281 2.7017 -0.00000
282 3.1116 0.00000
283 3.6578 0.00000
284 4.0593 0.00000
285 4.3675 0.00000
286 4.3860 0.00000
287 4.4777 0.00000
288 4.5844 0.00000
289 4.6693 0.00000
290 4.8557 0.00000
291 4.9927 0.00000
292 5.0814 0.00000
293 5.1078 0.00000
294 5.2635 0.00000
295 5.2977 0.00000
296 5.3522 0.00000
297 5.3955 0.00000
298 5.4515 0.00000
299 5.5131 0.00000
300 5.5622 0.00000
301 5.5782 0.00000
302 5.7388 0.00000
303 5.7866 0.00000
304 5.8248 0.00000
305 5.8852 0.00000
306 5.9590 0.00000
307 6.0211 0.00000
308 6.1276 0.00000
309 6.1514 0.00000
310 6.2339 0.00000
311 6.2394 0.00000
312 6.2796 0.00000
313 6.3265 0.00000
314 6.3791 0.00000
315 6.4243 0.00000
316 6.4394 0.00000
317 6.4754 0.00000
318 6.5005 0.00000
319 6.5494 0.00000
320 6.5699 0.00000
321 6.6150 0.00000
322 6.6205 0.00000
323 6.6439 0.00000
324 6.7091 0.00000
325 6.7329 0.00000
326 6.7816 0.00000
327 6.7946 0.00000
328 6.8208 0.00000
329 6.8588 0.00000
330 6.8928 0.00000
331 6.9214 0.00000
332 6.9444 0.00000
333 6.9598 0.00000
334 7.0043 0.00000
335 7.0223 0.00000
336 7.0728 0.00000
337 7.1029 0.00000
338 7.1232 0.00000
339 7.1285 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1815 2.00000
2 -21.7187 2.00000
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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 57549.29452 57692.89092-69084.37249 23.52741 286.63012 -216.75731
Hartree 67683.49341 67418.83241-56933.97088 33.79310 281.50566 -101.02473
E(xc) -2611.33994 -2609.23956 -2611.02716 0.88572 -0.08893 -0.49889
Local ************************118125.72894 -32.50106 -570.04082 277.47181
n-local -802.17206 -794.20899 -778.09865 -8.85119 -1.26925 -2.20957
augment 337.20989 330.62884 328.82338 -0.47179 0.29998 2.71922
Kinetic 10564.43509 10458.95288 10428.17509 -9.56092 3.62726 41.09970
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1890181 -24.5835189 -41.1445690 6.8212630 0.6640206 0.8002428
in kB -10.9397633 -17.7060739 -29.6340317 4.9129576 0.4782553 0.5763682
external PRESSURE = -19.4266230 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.765E+01 0.611E+02 -.124E+03 -.118E+02 -.767E+02 0.110E+03 0.532E+01 0.154E+02 0.122E+02 -.110E-02 -.364E-03 -.176E-02
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0.219E+02 0.222E+03 -.892E+03 -.283E+02 -.246E+03 0.907E+03 0.633E+01 0.239E+02 -.148E+02 0.326E-03 -.114E-05 0.268E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.111E-03 0.860E-04 -.205E-02
0.808E+02 0.121E+03 -.992E+03 -.932E+02 -.124E+03 0.102E+04 0.124E+02 0.315E+01 -.290E+02 0.303E-03 -.232E-04 0.115E-02
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0.910E+01 0.338E+01 -.491E+03 -.100E+02 -.180E+02 0.480E+03 0.914E+00 0.146E+02 0.107E+02 -.459E-03 0.299E-03 -.102E-02
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0.475E+02 0.639E+02 -.179E+03 -.614E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.648E-03 0.303E-03 -.185E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.833E-03 0.580E-04 -.803E-04
0.274E+02 0.172E+02 -.389E+03 -.376E+02 -.106E+02 0.401E+03 0.102E+02 -.656E+01 -.122E+02 0.731E-04 0.113E-03 -.173E-02
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0.863E+02 -.114E+03 -.650E+03 -.106E+03 0.115E+03 0.631E+03 0.197E+02 -.515E+00 0.193E+02 0.901E-03 -.249E-03 0.328E-04
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0.254E+02 -.122E+03 -.861E+03 0.208E+01 0.998E+02 0.862E+03 -.274E+02 0.222E+02 -.832E+00 0.131E-03 -.155E-03 0.117E-02
0.868E+02 0.919E+02 -.918E+03 -.970E+02 -.954E+02 0.932E+03 0.102E+02 0.334E+01 -.137E+02 0.219E-03 -.928E-03 0.126E-02
0.144E+02 -.228E+02 -.507E+03 -.351E+02 0.494E+02 0.500E+03 0.207E+02 -.265E+02 0.699E+01 0.106E-02 -.482E-03 -.661E-03
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0.746E+02 -.145E+03 -.682E+03 -.862E+02 0.168E+03 0.655E+03 0.115E+02 -.223E+02 0.266E+02 -.104E-02 0.562E-03 -.127E-03
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0.150E+03 -.137E+03 -.849E+03 -.180E+03 0.158E+03 0.832E+03 0.301E+02 -.213E+02 0.172E+02 0.229E-03 -.468E-03 0.211E-02
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-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.418E-04 0.638E-04 0.135E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.899E-04 -.142E-03 0.233E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.536E-04 -.222E-04 0.320E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.120E-03 -.249E-03 0.327E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.414E-04 0.924E-04 0.278E-03
-.273E+02 0.400E+02 -.282E+02 0.326E+02 -.434E+02 0.236E+02 -.526E+01 0.337E+01 0.464E+01 0.176E-03 -.914E-04 -.257E-03
0.451E+02 0.544E+02 -.940E+02 -.508E+02 -.590E+02 0.906E+02 0.573E+01 0.463E+01 0.342E+01 -.154E-03 0.133E-04 -.471E-04
0.494E+02 -.743E+02 -.146E+03 -.545E+02 0.809E+02 0.145E+03 0.507E+01 -.653E+01 0.533E+00 -.403E-04 0.136E-03 0.758E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.779E+01 -.293E+00 -.677E-04 -.454E-04 0.232E-03
0.241E+02 -.578E+01 -.193E+03 -.284E+02 0.333E+01 0.199E+03 0.436E+01 0.246E+01 -.633E+01 -.345E-03 -.136E-03 0.407E-03
-.756E+02 -.541E+02 -.163E+03 0.818E+02 0.597E+02 0.164E+03 -.607E+01 -.554E+01 -.127E+01 0.108E-03 -.538E-04 0.264E-03
-.566E+01 -.354E+01 -.196E+03 0.767E+01 0.265E+01 0.204E+03 -.202E+01 0.891E+00 -.788E+01 -.434E-05 -.857E-04 0.293E-03
0.356E+02 -.784E+02 -.203E+03 -.380E+02 0.842E+02 0.210E+03 0.220E+01 -.549E+01 -.640E+01 -.836E-04 0.305E-03 0.560E-03
-----------------------------------------------------------------------------------------------
-.924E+02 -.845E+02 0.486E+02 -.476E-12 -.682E-12 -.350E-11 0.924E+02 0.845E+02 -.486E+02 0.244E-02 -.393E-02 -.607E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.034124 0.035776 0.021209
3.58065 1.22216 7.20237 -0.059780 -0.053067 0.026941
2.96386 0.87589 14.27975 -0.030400 0.007366 0.006628
0.91763 3.88766 3.51309 -0.025641 -0.007737 0.092719
0.84938 3.73618 10.84339 -0.173331 0.287525 -0.600683
3.36384 3.62790 5.36278 0.018222 0.007287 0.073080
3.32107 3.42559 12.58953 -0.014864 -0.053814 -0.052105
1.19462 6.16473 8.95528 -0.037754 -0.137880 0.105320
3.63807 6.09720 7.19090 0.021610 0.017161 0.108324
3.08584 5.83404 14.38465 0.085491 0.023114 0.198187
1.04515 8.74535 3.44062 0.020553 -0.006578 0.099620
0.79931 8.55019 10.86674 0.224528 -0.066877 -0.061581
3.44327 8.50887 5.35962 -0.006513 -0.041624 0.104065
3.30628 8.20136 12.61862 -0.053618 0.069747 -0.004490
6.02722 1.70194 9.06670 0.056374 -0.089500 -0.223037
8.41137 0.97806 7.22696 0.070064 0.003117 0.008548
7.90996 1.19669 14.45460 -0.014123 0.001487 -0.007503
5.75312 3.60997 3.48643 0.012868 0.016121 0.092281
5.78579 4.15253 10.80634 -0.193636 0.870049 -0.319500
8.19149 3.40094 5.38287 0.024816 0.006513 0.092946
8.10315 3.44953 12.56222 -0.022622 -0.020917 -0.028170
6.09912 6.62892 9.02959 -0.060087 -0.058570 0.118442
8.47371 5.90592 7.15372 -0.004349 0.033547 0.084326
7.93303 6.41073 15.30875 0.037586 0.014785 -0.003459
5.82431 8.48726 3.46446 -0.001868 0.014726 0.092503
5.68854 9.02657 10.85883 0.362187 -0.648971 0.529469
8.28989 8.29991 5.31138 0.007029 -0.007492 0.134038
8.12944 8.34683 12.77588 -0.010432 -0.018426 0.004999
9.39405 3.79047 15.24020 0.012255 0.016427 0.006465
5.29519 2.13306 15.30764 -0.001936 0.004916 0.045113
6.09493 4.71176 16.91580 -0.160545 0.113896 0.055175
0.63546 0.18203 2.42785 -0.013053 -0.007412 -0.033087
0.73207 0.31376 10.27931 -0.120868 0.010385 -0.085420
2.87554 2.37976 6.29488 -0.005839 0.043176 -0.023135
2.99143 1.84765 12.95888 -0.013266 -0.009606 -0.012201
1.44258 2.65182 2.52740 0.007225 0.005395 -0.043782
1.45982 2.72874 9.72879 -0.025276 -0.077396 -0.032276
4.01271 4.80434 6.28263 0.007828 -0.110035 -0.060323
3.44517 4.31483 13.95185 -0.010404 0.024922 0.023531
4.47080 3.04400 4.31939 0.059149 -0.023278 -0.053934
4.30768 3.68722 11.26732 -0.515050 -0.646980 1.371275
2.10813 4.27747 4.56105 -0.071200 0.018633 -0.057987
1.86488 3.95726 12.05728 -0.001507 0.004612 -0.001511
2.54297 0.71836 8.35384 0.042654 -0.001236 -0.026684
1.46820 0.73582 14.92056 0.003283 -0.006266 -0.013720
0.07447 1.44374 7.88135 -0.020630 0.026431 -0.040531
8.72747 2.26120 15.41200 0.008638 0.014359 0.008295
0.43282 5.10407 2.57692 0.003503 -0.001457 -0.021256
0.62879 5.16990 10.11027 -0.212889 0.096832 -0.307593
2.94232 7.26556 6.29074 -0.022804 0.084030 -0.069052
3.63952 6.71065 13.12149 -0.028958 -0.026264 -0.069396
1.55355 7.46494 2.50534 0.000967 -0.013572 -0.035568
1.34154 7.61766 9.66182 -0.031489 0.082852 0.050893
4.04763 9.70253 6.29233 0.017679 -0.063848 -0.045572
3.62545 9.19876 13.86580 0.000146 -0.020984 -0.013515
4.58206 7.92083 4.35471 0.065316 0.006881 -0.045983
4.22387 8.51366 11.33720 0.432155 0.284778 -0.549531
2.21342 9.14452 4.50882 -0.070754 0.020071 -0.058550
1.75741 8.45794 12.18007 0.023928 0.022754 0.017063
2.63791 5.65983 8.40368 0.023342 0.019580 -0.053716
0.21787 6.29261 7.66720 0.003917 0.043136 -0.052192
9.08020 5.31065 15.86972 0.028490 0.058160 -0.013369
5.37499 9.65934 2.45523 0.032303 -0.020044 -0.030280
5.54627 0.81586 10.35004 0.082595 -0.049864 0.241875
7.90330 1.93310 6.01566 -0.023608 0.065486 -0.032612
7.60814 1.95410 13.02551 -0.002236 0.018698 0.015140
6.27660 2.34148 2.54339 -0.003079 -0.009361 -0.036942
6.35765 3.19769 9.61702 0.056363 -0.046046 0.195222
8.50401 4.36893 6.64983 -0.003641 -0.109796 -0.088837
8.91007 4.19420 13.73490 0.005988 0.019963 0.019758
9.43985 3.24281 4.36181 0.097310 -0.018048 -0.078012
9.16057 3.21527 11.41894 1.134570 -0.284446 -1.770855
6.91752 3.98328 4.56456 -0.073570 0.020816 -0.055715
6.81693 4.26219 12.05947 0.021350 0.000535 0.015744
7.33201 0.98390 8.43668 -0.101757 0.031363 0.063601
6.50331 0.97033 15.28148 -0.023238 -0.005825 0.005637
4.89063 1.84584 7.92346 0.037842 0.016353 0.050279
3.84297 1.44049 15.54460 -0.002706 0.037692 -0.014156
5.33828 4.79881 2.48351 0.016316 0.009666 -0.050124
5.66636 5.67604 10.26968 -0.179953 0.023531 -0.313619
7.98832 6.81285 5.89714 -0.019403 0.073821 -0.067983
8.01579 7.00788 13.75355 -0.020647 0.009657 0.035340
6.31671 7.20436 2.52549 0.008135 -0.000465 -0.031841
6.25662 8.12866 9.63391 -0.012715 0.113637 -0.055639
8.60621 9.23844 6.60336 0.005179 -0.078517 -0.065197
8.61330 9.53817 13.91119 -0.021427 0.014353 0.013662
9.53717 8.16664 4.29089 0.095828 -0.003878 -0.075975
9.06503 8.10797 11.39279 -0.904189 0.207455 1.919137
7.01990 8.89665 4.49628 -0.083228 0.052983 -0.079103
6.69415 8.85589 12.17132 0.014243 0.003320 0.014029
7.50172 6.09504 8.43550 0.001150 -0.017223 -0.027887
6.54384 5.58661 15.58660 0.059358 0.021863 -0.067812
5.00684 6.67406 7.83667 -0.032336 0.014662 -0.082578
3.89036 6.02906 15.78782 0.024943 -0.288410 -0.511122
5.46128 3.29403 16.41275 0.043814 -0.128061 -0.025905
5.30024 2.70929 13.76245 -0.007611 0.007642 0.018108
8.11443 7.63351 16.38941 0.022168 0.015055 -0.005214
1.17726 3.56233 15.73789 0.004185 0.016785 -0.011202
1.54005 6.33930 14.56272 -0.069045 0.005720 -0.031257
7.38922 4.23496 17.82314 0.143802 -0.070547 0.061744
5.10979 5.55984 17.93824 0.119717 -0.094941 0.182183
0.94317 1.12583 2.52410 -0.000668 -0.005201 0.006038
1.88421 2.93589 1.71068 0.007045 -0.012269 0.020312
0.87289 5.99837 2.57787 -0.000326 -0.008086 0.011500
1.98471 7.71363 1.67129 0.001316 -0.009693 0.035028
5.71013 0.85173 2.54231 0.001351 -0.014465 -0.011724
6.65283 2.60701 1.68821 0.002131 -0.006546 0.025845
5.71277 5.72099 2.54868 0.005701 -0.006696 0.008869
6.70632 7.45709 1.67235 0.008032 -0.012006 0.031521
5.97759 2.26884 13.20047 -0.014507 0.016640 0.011821
0.79209 0.17816 14.48628 -0.003541 0.004922 0.002449
7.50781 8.38800 16.29966 0.018214 0.020047 0.028847
1.42203 2.61269 15.75933 0.001689 0.014456 -0.001504
1.03192 6.02452 15.33738 -0.009305 0.008227 -0.022470
8.08016 4.90343 17.96077 0.064365 -0.020800 0.006610
5.37411 5.43616 18.86811 -0.012295 0.003094 -0.130536
3.62284 6.64574 16.47204 -0.124158 0.262037 0.284757
-----------------------------------------------------------------------------------
total drift: -0.031708 -0.022335 0.028515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5842877167 eV
energy without entropy= -846.7323334867 energy(sigma->0) = -846.63363631
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.506 2.129
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.950 0.468 2.041
30 0.625 0.972 0.492 2.089
31 0.622 0.954 0.473 2.050
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 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 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.997 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.241 2.980 0.010 4.231
95 1.229 3.001 0.005 4.235
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.959 0.010 4.214
100 1.245 2.955 0.011 4.211
101 1.248 2.944 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.15 239.31 16.12 363.58
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1077.325
User time (sec): 871.305
System time (sec): 206.020
Elapsed time (sec): 1077.782
Maximum memory used (kb): 948748.
Average memory used (kb): N/A
Minor page faults: 325279
Major page faults: 0
Voluntary context switches: 24492