./iterations/neb0_image09_iter58_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 15:39:18
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 0.609- 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 0.351 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 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.64 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 0.811 0.123 0.617- 66 1.64 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 0.815 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
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 0.654- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.63 100 1.65 92 1.66 101 1.66
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 0.306 0.189 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 0.353 0.443 0.595- 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 0.150 0.075 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 0.372 0.688 0.560- 14 1.61 10 1.64
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 0.869 0.520- 14 1.63 12 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 0.933 0.546 0.677- 29 1.68 24 1.68
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 1.64
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 0.431 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 0.438 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 0.149 0.663- 30 1.62 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 0.822 0.720 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 0.883 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 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.96 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.570 0.766- 116 0.97 31 1.66
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 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.106 0.619 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.372 0.681 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
0.303762020 0.089957120 0.609498640
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340505790 0.351037640 0.537242930
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315885590 0.598727430 0.613669860
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338850490 0.842058750 0.538608890
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811425980 0.123078770 0.617086910
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831561090 0.353913610 0.536182680
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814715060 0.658289230 0.653565640
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834107830 0.856504080 0.545395070
0.964039550 0.389421680 0.650606030
0.543194470 0.219065470 0.653519220
0.625687400 0.483623170 0.722012110
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306486120 0.189238940 0.552999520
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353027160 0.442747530 0.595319210
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191305120 0.406153510 0.514586570
0.260968990 0.073721060 0.356579720
0.150430310 0.075388860 0.636866040
0.007642540 0.148162020 0.336411780
0.895830670 0.232315350 0.657917410
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372175900 0.688402040 0.559517910
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372091830 0.944112820 0.591831000
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180191720 0.868749260 0.519955320
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932579250 0.545873710 0.677350870
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780553230 0.200866160 0.556123960
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914414150 0.430664600 0.586280140
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699658960 0.437519020 0.514756410
0.752439570 0.100971920 0.360115750
0.667008700 0.099747990 0.652391300
0.501895550 0.189427200 0.338209490
0.393938200 0.148631400 0.663449660
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822091700 0.719519190 0.587279850
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883180400 0.979024320 0.593964080
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687033580 0.908908920 0.519559470
0.769855280 0.625497020 0.360065400
0.672259150 0.573427120 0.665227000
0.513820880 0.684917630 0.334504850
0.399445690 0.618731840 0.673464620
0.561775510 0.337254640 0.700761360
0.543530640 0.278278090 0.587553390
0.833479400 0.784035140 0.699604920
0.120893880 0.366086660 0.671674840
0.157171320 0.650507420 0.621307120
0.758777480 0.434785640 0.760831880
0.523666530 0.570218950 0.766145460
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
0.613047820 0.233130580 0.563554430
0.081041830 0.018235120 0.618335620
0.770940040 0.861349080 0.696061650
0.145976190 0.268702240 0.672695640
0.105562770 0.618506840 0.654582620
0.829900680 0.503184570 0.766737180
0.551981670 0.557920610 0.805676560
0.371536310 0.681282730 0.703149530
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
0.30376202 0.08995712 0.60949864
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34050579 0.35103764 0.53724293
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31588559 0.59872743 0.61366986
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33885049 0.84205875 0.53860889
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81142598 0.12307877 0.61708691
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156109 0.35391361 0.53618268
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81471506 0.65828923 0.65356564
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83410783 0.85650408 0.54539507
0.96403955 0.38942168 0.65060603
0.54319447 0.21906547 0.65351922
0.62568740 0.48362317 0.72201211
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30648612 0.18923894 0.55299952
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35302716 0.44274753 0.59531921
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19130512 0.40615351 0.51458657
0.26096899 0.07372106 0.35657972
0.15043031 0.07538886 0.63686604
0.00764254 0.14816202 0.33641178
0.89583067 0.23231535 0.65791741
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37217590 0.68840204 0.55951791
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37209183 0.94411282 0.59183100
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18019172 0.86874926 0.51995532
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93257925 0.54587371 0.67735087
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78055323 0.20086616 0.55612396
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91441415 0.43066460 0.58628014
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965896 0.43751902 0.51475641
0.75243957 0.10097192 0.36011575
0.66700870 0.09974799 0.65239130
0.50189555 0.18942720 0.33820949
0.39393820 0.14863140 0.66344966
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82209170 0.71951919 0.58727985
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88318040 0.97902432 0.59396408
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68703358 0.90890892 0.51955947
0.76985528 0.62549702 0.36006540
0.67225915 0.57342712 0.66522700
0.51382088 0.68491763 0.33450485
0.39944569 0.61873184 0.67346462
0.56177551 0.33725464 0.70076136
0.54353064 0.27827809 0.58755339
0.83347940 0.78403514 0.69960492
0.12089388 0.36608666 0.67167484
0.15717132 0.65050742 0.62130712
0.75877748 0.43478564 0.76083188
0.52366653 0.57021895 0.76614546
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
0.61304782 0.23313058 0.56355443
0.08104183 0.01823512 0.61833562
0.77094004 0.86134908 0.69606165
0.14597619 0.26870224 0.67269564
0.10556277 0.61850684 0.65458262
0.82990068 0.50318457 0.76673718
0.55198167 0.55792061 0.80567656
0.37153631 0.68128273 0.70314953
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95995433 0.87657096 14.27913910
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31799738 3.42062310 12.58635545
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07809027 5.83419167 14.37686111
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30186761 8.20528992 12.61835672
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90679441 1.19931892 14.45691466
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10299736 3.44864747 12.56151625
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93884425 6.41458091 15.31152667
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12781361 8.34604984 12.77734117
9.39390987 3.79464946 15.24218988
5.29306074 2.13464404 15.31043916
6.09689825 4.71257893 16.91506867
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98649883 1.84400479 12.95549579
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44000962 4.31427361 13.94694795
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86413831 3.95768977 12.05556949
2.54296535 0.71836160 8.35383557
1.46584108 0.73461318 14.92029379
0.07447136 1.44373813 7.88134753
8.72926071 2.26375511 15.41347855
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62660107 6.70800977 13.10820655
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62578186 9.19973743 13.86522728
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75584578 8.46537079 12.18134685
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08735064 5.31916811 15.86875943
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60596045 1.95730414 13.02869418
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91034409 4.19653368 13.73518351
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81770080 4.26332534 12.05954845
7.33201195 0.98390270 8.43667655
6.49954622 0.97197633 15.28401461
4.89063085 1.84583925 7.92346370
3.83865988 1.44831192 15.54308633
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01072459 7.01122523 13.75860440
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60599244 9.53992626 13.91520040
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69467505 8.85669937 12.17207300
7.50171620 6.09504312 8.43549697
6.55070828 5.58765735 15.58472528
5.00683508 6.67405656 7.83667258
3.89232663 6.02912104 15.77771361
5.47412034 3.28631713 16.41721290
5.29633649 2.71163076 13.76501280
8.12168999 7.63988930 16.39012019
1.17802865 3.56726556 15.73578322
1.53152764 6.33875246 14.55578439
7.39377057 4.23669041 17.82452582
5.10277424 5.55639592 17.94901067
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
5.97373413 2.27169897 13.20277285
0.78969752 0.17768884 14.48616904
7.51228645 8.39326107 16.30710960
1.42243871 2.61832061 15.75969819
1.02863741 6.02692857 15.33535215
8.08681779 4.90319147 17.96287330
5.37868603 5.43655696 18.87513263
3.62036870 6.63863693 16.47316218
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1346
Maximum index for augmentation-charges 1353 (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) : 0.4236408E+04 (-0.2386308E+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 = 46155.29432890
-Hartree energ DENC = -76261.09186315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91243259
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01322662
eigenvalues EBANDS = -1930.78018869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.40785268 eV
energy without entropy = 4236.39462606 energy(sigma->0) = 4236.40344381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664205E+04 (-0.4564144E+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 = 46155.29432890
-Hartree energ DENC = -76261.09186315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91243259
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01074016
eigenvalues EBANDS = -6594.98246042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.79690550 eV
energy without entropy = -427.80764566 energy(sigma->0) = -427.80048556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151282E+03 (-0.5129576E+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 = 46155.29432890
-Hartree energ DENC = -76261.09186315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91243259
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19174420
eigenvalues EBANDS = -7110.29167564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92511669 eV
energy without entropy = -943.11686089 energy(sigma->0) = -942.98903142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229638E+02 (-0.1225120E+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 = 46155.29432890
-Hartree energ DENC = -76261.09186315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91243259
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19590534
eigenvalues EBANDS = -7122.59221878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22149868 eV
energy without entropy = -955.41740403 energy(sigma->0) = -955.28680046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4040291E+00 (-0.4034851E+00)
number of electron 560.0000456 magnetization
augmentation part 51.8787990 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -76261.09186315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91243259
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19572041
eigenvalues EBANDS = -7122.99606292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62552776 eV
energy without entropy = -955.82124816 energy(sigma->0) = -955.69076789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079906E+03 (-0.4713322E+02)
number of electron 560.0000382 magnetization
augmentation part 42.2394086 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -77585.94291253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76316052
PAW double counting = 45903.52781597 -45506.89020644
entropy T*S EENTRO = 0.06595155
eigenvalues EBANDS = -5750.17020223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63489325 eV
energy without entropy = -847.70084480 energy(sigma->0) = -847.65687710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5595357E+00 (-0.1469454E+01)
number of electron 560.0000380 magnetization
augmentation part 41.5555816 magnetization
Broyden mixing:
rms(total) = 0.14761E+01 rms(broyden)= 0.14759E+01
rms(prec ) = 0.15064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -77804.53264071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90955465
PAW double counting = 65526.13462950 -65129.17432478
entropy T*S EENTRO = 0.10824316
eigenvalues EBANDS = -5542.53231927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07535756 eV
energy without entropy = -847.18360071 energy(sigma->0) = -847.11143861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3425711E+00 (-0.1751557E+00)
number of electron 560.0000383 magnetization
augmentation part 41.7719771 magnetization
Broyden mixing:
rms(total) = 0.60746E+00 rms(broyden)= 0.60738E+00
rms(prec ) = 0.62615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
1.0716 1.0716 2.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -77919.02474142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93823154
PAW double counting = 75827.91850250 -75430.98574557
entropy T*S EENTRO = 0.05121227
eigenvalues EBANDS = -5431.64174566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73278644 eV
energy without entropy = -846.78399871 energy(sigma->0) = -846.74985720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.8252940E-01 (-0.6919480E-01)
number of electron 560.0000383 magnetization
augmentation part 41.7016221 magnetization
Broyden mixing:
rms(total) = 0.15788E+00 rms(broyden)= 0.15750E+00
rms(prec ) = 0.17416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
2.4551 1.1202 1.1202 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78039.30409529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19331169
PAW double counting = 83001.44332559 -82605.06944519
entropy T*S EENTRO = 0.07066453
eigenvalues EBANDS = -5315.99551827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65025704 eV
energy without entropy = -846.72092157 energy(sigma->0) = -846.67381188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.1316057E-01 (-0.1655530E-01)
number of electron 560.0000383 magnetization
augmentation part 41.6711534 magnetization
Broyden mixing:
rms(total) = 0.12971E+00 rms(broyden)= 0.12908E+00
rms(prec ) = 0.14741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.4949 1.2849 1.0596 0.8515 0.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78062.61497101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02868659
PAW double counting = 83206.89905408 -82810.53487047
entropy T*S EENTRO = 0.08893359
eigenvalues EBANDS = -5293.51542915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63709647 eV
energy without entropy = -846.72603006 energy(sigma->0) = -846.66674100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.4136704E-01 (-0.5485294E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6631644 magnetization
Broyden mixing:
rms(total) = 0.77412E-01 rms(broyden)= 0.77095E-01
rms(prec ) = 0.91120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
2.5127 1.4847 1.0323 0.9649 0.9649 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78076.93594067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28479193
PAW double counting = 83100.94838541 -82704.54437517
entropy T*S EENTRO = 0.13003638
eigenvalues EBANDS = -5279.49012720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59572943 eV
energy without entropy = -846.72576580 energy(sigma->0) = -846.63907489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.3398603E-02 (-0.1006416E-01)
number of electron 560.0000381 magnetization
augmentation part 41.6698316 magnetization
Broyden mixing:
rms(total) = 0.98178E-01 rms(broyden)= 0.97750E-01
rms(prec ) = 0.11793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.5573 1.1135 1.1135 1.1950 1.1294 0.4285 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78090.13426573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41589815
PAW double counting = 82849.33428026 -82452.86350080
entropy T*S EENTRO = 0.13566188
eigenvalues EBANDS = -5266.49190448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59233083 eV
energy without entropy = -846.72799270 energy(sigma->0) = -846.63755145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.7393302E-04 (-0.1535836E-01)
number of electron 560.0000382 magnetization
augmentation part 41.6701457 magnetization
Broyden mixing:
rms(total) = 0.72844E-01 rms(broyden)= 0.72020E-01
rms(prec ) = 0.94952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.5522 1.7437 1.0665 1.0665 1.0304 0.4607 0.4607 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78097.20354981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48058119
PAW double counting = 82916.73033261 -82520.25595467
entropy T*S EENTRO = 0.13298290
eigenvalues EBANDS = -5259.48829688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59240476 eV
energy without entropy = -846.72538766 energy(sigma->0) = -846.63673239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1398118E-01 (-0.6867581E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6689568 magnetization
Broyden mixing:
rms(total) = 0.33908E-01 rms(broyden)= 0.33373E-01
rms(prec ) = 0.44368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.5444 1.9565 1.0446 1.0446 0.9580 0.9110 0.5429 0.3937 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78106.67583586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57558531
PAW double counting = 82704.81905547 -82308.30371510
entropy T*S EENTRO = 0.14246509
eigenvalues EBANDS = -5250.14747837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57842357 eV
energy without entropy = -846.72088866 energy(sigma->0) = -846.62591194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1503945E-02 (-0.1323821E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6633326 magnetization
Broyden mixing:
rms(total) = 0.24345E-01 rms(broyden)= 0.24245E-01
rms(prec ) = 0.33892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
2.5139 2.5139 1.0522 1.0522 1.0403 1.0403 0.5598 0.5598 0.3081 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78116.95796763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65589199
PAW double counting = 82589.47504249 -82192.93447785
entropy T*S EENTRO = 0.14438159
eigenvalues EBANDS = -5239.97129012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57691963 eV
energy without entropy = -846.72130122 energy(sigma->0) = -846.62504683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.7251344E-03 (-0.6327790E-03)
number of electron 560.0000381 magnetization
augmentation part 41.6640596 magnetization
Broyden mixing:
rms(total) = 0.38621E-01 rms(broyden)= 0.38528E-01
rms(prec ) = 0.51948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
2.6212 2.5110 1.2850 1.2850 1.0425 1.0425 0.6346 0.6346 0.4760 0.3944
0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78127.60105884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71243469
PAW double counting = 82473.95222625 -82077.38020818
entropy T*S EENTRO = 0.14675403
eigenvalues EBANDS = -5229.41929260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57764476 eV
energy without entropy = -846.72439880 energy(sigma->0) = -846.62656277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1000627E-02 (-0.7757221E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6654502 magnetization
Broyden mixing:
rms(total) = 0.11258E-01 rms(broyden)= 0.10876E-01
rms(prec ) = 0.17020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.7217 2.4778 1.3408 1.3408 1.0456 1.0456 0.8152 0.8152 0.4896 0.4896
0.3808 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78137.30345779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74043418
PAW double counting = 82459.82051733 -82063.23430651
entropy T*S EENTRO = 0.14712812
eigenvalues EBANDS = -5219.75845936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57664414 eV
energy without entropy = -846.72377225 energy(sigma->0) = -846.62568684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2351403E-02 (-0.2937339E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6662205 magnetization
Broyden mixing:
rms(total) = 0.13879E-01 rms(broyden)= 0.13784E-01
rms(prec ) = 0.18644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.9589 2.5261 1.2826 1.2826 1.2362 1.1170 0.8361 0.8361 0.5754 0.5126
0.5126 0.3772 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78144.86515602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76494625
PAW double counting = 82465.84411344 -82069.25303978
entropy T*S EENTRO = 0.14863120
eigenvalues EBANDS = -5212.22999053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57899554 eV
energy without entropy = -846.72762674 energy(sigma->0) = -846.62853927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.2145622E-02 (-0.1922133E-03)
number of electron 560.0000381 magnetization
augmentation part 41.6655905 magnetization
Broyden mixing:
rms(total) = 0.78018E-02 rms(broyden)= 0.77365E-02
rms(prec ) = 0.11514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
3.4533 2.5818 1.4151 1.4151 1.4426 1.0935 0.8371 0.8371 0.6551 0.6551
0.5106 0.5106 0.3741 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78150.98329027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78891426
PAW double counting = 82462.19899490 -82065.60468764
entropy T*S EENTRO = 0.14984188
eigenvalues EBANDS = -5206.14241419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58114116 eV
energy without entropy = -846.73098304 energy(sigma->0) = -846.63108846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3108396E-02 (-0.1297204E-03)
number of electron 560.0000381 magnetization
augmentation part 41.6649127 magnetization
Broyden mixing:
rms(total) = 0.91546E-02 rms(broyden)= 0.91340E-02
rms(prec ) = 0.12048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
3.8562 2.5868 2.0822 1.1645 1.1645 1.0571 0.9757 0.9757 0.7317 0.7317
0.5534 0.5534 0.4681 0.3776 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78157.02423927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80626545
PAW double counting = 82469.38690261 -82072.79122072
entropy T*S EENTRO = 0.14977559
eigenvalues EBANDS = -5200.12323313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58424956 eV
energy without entropy = -846.73402515 energy(sigma->0) = -846.63417476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.1832863E-02 (-0.5116673E-04)
number of electron 560.0000382 magnetization
augmentation part 41.6650068 magnetization
Broyden mixing:
rms(total) = 0.39827E-02 rms(broyden)= 0.39240E-02
rms(prec ) = 0.50893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
4.6322 2.6262 2.2533 1.2420 1.2420 1.1167 1.1167 1.0965 0.7886 0.7886
0.7997 0.5428 0.5428 0.4741 0.3773 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78160.53203181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81106073
PAW double counting = 82494.04307820 -82097.44940126
entropy T*S EENTRO = 0.14997613
eigenvalues EBANDS = -5196.62026430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58608242 eV
energy without entropy = -846.73605855 energy(sigma->0) = -846.63607446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1927049E-02 (-0.3753651E-04)
number of electron 560.0000382 magnetization
augmentation part 41.6644138 magnetization
Broyden mixing:
rms(total) = 0.27185E-02 rms(broyden)= 0.27087E-02
rms(prec ) = 0.33811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
5.5637 2.6477 2.3347 1.5535 1.1507 1.1507 1.0492 1.0492 0.9322 0.9322
0.7739 0.7739 0.5376 0.5376 0.4694 0.3775 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78163.68733695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81879954
PAW double counting = 82507.74331735 -82111.15314578
entropy T*S EENTRO = 0.15029924
eigenvalues EBANDS = -5193.47144277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58800947 eV
energy without entropy = -846.73830871 energy(sigma->0) = -846.63810922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.8390155E-03 (-0.9252840E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6645072 magnetization
Broyden mixing:
rms(total) = 0.20283E-02 rms(broyden)= 0.20149E-02
rms(prec ) = 0.25341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
5.9142 2.6661 2.5321 1.6277 1.1222 1.1222 1.0395 1.0395 0.7851 0.7851
0.9052 0.9052 0.8767 0.5314 0.5314 0.4666 0.3776 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78164.98860121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81853078
PAW double counting = 82511.54414418 -82114.95500512
entropy T*S EENTRO = 0.15036688
eigenvalues EBANDS = -5192.16978390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58884849 eV
energy without entropy = -846.73921537 energy(sigma->0) = -846.63897078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.3414512E-03 (-0.5916042E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6644983 magnetization
Broyden mixing:
rms(total) = 0.13955E-02 rms(broyden)= 0.13830E-02
rms(prec ) = 0.17069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
6.5934 2.8170 2.3966 2.3966 1.2872 1.2872 1.0621 1.0621 1.0025 1.0025
0.7642 0.7642 0.7085 0.7085 0.5294 0.5294 0.4649 0.3776 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78165.30021210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81783200
PAW double counting = 82515.45479920 -82118.86649028
entropy T*S EENTRO = 0.15008836
eigenvalues EBANDS = -5191.85670700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58918994 eV
energy without entropy = -846.73927830 energy(sigma->0) = -846.63921939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.3195459E-03 (-0.4451394E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6645353 magnetization
Broyden mixing:
rms(total) = 0.13946E-02 rms(broyden)= 0.13866E-02
rms(prec ) = 0.17529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
7.2545 3.1197 2.5000 2.3190 1.3137 1.3137 1.0471 1.0471 1.0167 1.0167
0.7542 0.7542 0.8750 0.6981 0.6981 0.5290 0.5290 0.4652 0.3776 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78165.63710836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81704073
PAW double counting = 82512.98520807 -82116.39682077
entropy T*S EENTRO = 0.15004000
eigenvalues EBANDS = -5191.51936905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58950948 eV
energy without entropy = -846.73954948 energy(sigma->0) = -846.63952282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1146252E-03 (-0.1675019E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6645595 magnetization
Broyden mixing:
rms(total) = 0.82681E-03 rms(broyden)= 0.81991E-03
rms(prec ) = 0.94941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
7.3886 3.2555 2.5172 1.9695 1.9695 1.1377 1.1377 1.0429 1.0429 1.0944
1.0944 0.7875 0.7875 0.7847 0.2742 0.6752 0.6752 0.3776 0.5291 0.5291
0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78165.72340066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81638568
PAW double counting = 82513.11323488 -82116.52501684
entropy T*S EENTRO = 0.14995435
eigenvalues EBANDS = -5191.43228142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58962411 eV
energy without entropy = -846.73957846 energy(sigma->0) = -846.63960889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5790200E-04 (-0.1069732E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6645639 magnetization
Broyden mixing:
rms(total) = 0.46832E-03 rms(broyden)= 0.46582E-03
rms(prec ) = 0.61716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
7.3925 3.3748 2.5291 2.2604 2.2604 1.2177 1.2177 1.0452 1.0452 1.0709
1.0709 0.7814 0.7814 0.7398 0.7398 0.6722 0.6722 0.2742 0.5292 0.5292
0.3776 0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78165.78488512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81662397
PAW double counting = 82512.63738476 -82116.04915100
entropy T*S EENTRO = 0.14999954
eigenvalues EBANDS = -5191.37115406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58968201 eV
energy without entropy = -846.73968155 energy(sigma->0) = -846.63968186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3144458E-04 (-0.3207513E-06)
number of electron 560.0000382 magnetization
augmentation part 41.6645626 magnetization
Broyden mixing:
rms(total) = 0.42017E-03 rms(broyden)= 0.41997E-03
rms(prec ) = 0.54247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
7.7809 3.6682 2.6258 2.3361 2.3361 1.2854 1.2854 1.0254 1.0254 1.0542
1.0542 0.9775 0.9775 0.7810 0.7810 0.7219 0.6856 0.6856 0.2742 0.5291
0.5291 0.3776 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78165.79885617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81683963
PAW double counting = 82512.00570420 -82115.41735331
entropy T*S EENTRO = 0.14998738
eigenvalues EBANDS = -5191.35753508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58971346 eV
energy without entropy = -846.73970083 energy(sigma->0) = -846.63970925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1563481E-04 (-0.1196910E-06)
number of electron 560.0000382 magnetization
augmentation part 41.6645537 magnetization
Broyden mixing:
rms(total) = 0.26288E-03 rms(broyden)= 0.26200E-03
rms(prec ) = 0.31004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
7.9351 4.0390 2.6032 2.4885 2.4046 1.1617 1.1617 1.2216 1.2216 1.1201
1.1201 1.0422 1.0422 0.7777 0.7777 0.8316 0.8316 0.2742 0.6804 0.6804
0.3776 0.5291 0.5291 0.4643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78165.82187071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81707268
PAW double counting = 82511.54413349 -82114.95569662
entropy T*S EENTRO = 0.14996322
eigenvalues EBANDS = -5191.33483105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58972909 eV
energy without entropy = -846.73969231 energy(sigma->0) = -846.63971683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6786991E-05 (-0.1075471E-06)
number of electron 560.0000382 magnetization
augmentation part 41.6645537 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.29432890
-Hartree energ DENC = -78165.81621985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81717956
PAW double counting = 82511.59106612 -82115.00259564
entropy T*S EENTRO = 0.14992161
eigenvalues EBANDS = -5191.34058758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58973588 eV
energy without entropy = -846.73965749 energy(sigma->0) = -846.63970975
--------------------------------------------------------------------------------------------------------
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 -90.0965 2 -90.1123 3 -90.1493 4 -89.9241 5 -89.9666
6 -90.1083 7 -90.2710 8 -90.0479 9 -90.0666 10 -89.6391
11 -89.9235 12 -90.2253 13 -90.1059 14 -90.0138 15 -90.2174
16 -90.0739 17 -90.9488 18 -89.9279 19 -90.1811 20 -90.0780
21 -90.2434 22 -90.0116 23 -90.0009 24 -90.5270 25 -89.9287
26 -90.3324 27 -90.0891 28 -91.0737 29 -90.6437 30 -90.3873
31 -90.1483 32 -75.4785 33 -76.0895 34 -75.9878 35 -76.0286
36 -76.4722 37 -75.9470 38 -75.9822 39 -75.6587 40 -75.9902
41 -76.1214 42 -76.0114 43 -75.7431 44 -75.9737 45 -76.2549
46 -75.9495 47 -76.4801 48 -75.4610 49 -75.9344 50 -75.9420
51 -75.8525 52 -76.4587 53 -76.0646 54 -75.9993 55 -76.1198
56 -75.9977 57 -76.0812 58 -76.0074 59 -76.1666 60 -75.9422
61 -75.9142 62 -76.3459 63 -75.4672 64 -76.2558 65 -75.9509
66 -76.7045 67 -76.5053 68 -76.1989 69 -75.9526 70 -76.3703
71 -76.0111 72 -76.1900 73 -76.0042 74 -76.3309 75 -76.0137
76 -76.4916 77 -76.0630 78 -76.1925 79 -75.4651 80 -75.8739
81 -75.9322 82 -76.3833 83 -76.5099 84 -75.9874 85 -75.9813
86 -76.7107 87 -76.0209 88 -76.3250 89 -76.0169 90 -76.2352
91 -75.9502 92 -76.0229 93 -75.9613 94 -75.7470 95 -76.2654
96 -76.1886 97 -76.1327 98 -76.1393 99 -75.7520 100 -75.8284
101 -75.8923 102 -38.9580 103 -40.7028 104 -38.9711 105 -40.6814
106 -38.9402 107 -40.7303 108 -38.9585 109 -40.7359 110 -40.1878
111 -40.2352 112 -40.3933 113 -40.0033 114 -39.7755 115 -40.1473
116 -40.1900 117 -40.0795
E-fermi : -2.3088 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1936 2.00000
2 -21.6831 2.00000
3 -21.6195 2.00000
4 -21.5252 2.00000
5 -21.4976 2.00000
6 -21.3763 2.00000
7 -21.3737 2.00000
8 -21.3493 2.00000
9 -21.3183 2.00000
10 -21.2802 2.00000
11 -21.2701 2.00000
12 -21.2529 2.00000
13 -21.1735 2.00000
14 -21.1119 2.00000
15 -21.0070 2.00000
16 -20.9651 2.00000
17 -20.9207 2.00000
18 -20.9039 2.00000
19 -20.8143 2.00000
20 -20.7846 2.00000
21 -20.7725 2.00000
22 -20.7663 2.00000
23 -20.7518 2.00000
24 -20.6879 2.00000
25 -20.5769 2.00000
26 -20.5158 2.00000
27 -20.4418 2.00000
28 -20.4031 2.00000
29 -20.3398 2.00000
30 -20.3226 2.00000
31 -20.3120 2.00000
32 -20.2784 2.00000
33 -20.2351 2.00000
34 -20.1815 2.00000
35 -20.1341 2.00000
36 -20.1197 2.00000
37 -20.0995 2.00000
38 -20.0707 2.00000
39 -20.0561 2.00000
40 -20.0217 2.00000
41 -20.0036 2.00000
42 -19.9359 2.00000
43 -19.9240 2.00000
44 -19.9148 2.00000
45 -19.8771 2.00000
46 -19.8463 2.00000
47 -19.8277 2.00000
48 -19.8104 2.00000
49 -19.7973 2.00000
50 -19.7414 2.00000
51 -19.7328 2.00000
52 -19.7230 2.00000
53 -19.7049 2.00000
54 -19.6885 2.00000
55 -19.6699 2.00000
56 -19.6664 2.00000
57 -19.6642 2.00000
58 -19.6534 2.00000
59 -19.6396 2.00000
60 -19.6389 2.00000
61 -19.6298 2.00000
62 -19.6216 2.00000
63 -19.6178 2.00000
64 -19.5992 2.00000
65 -19.5847 2.00000
66 -19.5722 2.00000
67 -19.5627 2.00000
68 -19.5518 2.00000
69 -19.5491 2.00000
70 -19.4207 2.00000
71 -11.5299 2.00000
72 -11.0976 2.00000
73 -11.0095 2.00000
74 -10.7650 2.00000
75 -10.7516 2.00000
76 -10.7156 2.00000
77 -10.6960 2.00000
78 -10.6560 2.00000
79 -10.6244 2.00000
80 -10.4832 2.00000
81 -10.3276 2.00000
82 -9.9694 2.00000
83 -9.9542 2.00000
84 -9.8837 2.00000
85 -9.7760 2.00000
86 -9.7650 2.00000
87 -9.7444 2.00000
88 -9.6854 2.00000
89 -9.6703 2.00000
90 -9.5796 2.00000
91 -9.5600 2.00000
92 -9.2306 2.00000
93 -9.0015 2.00000
94 -8.9020 2.00000
95 -8.8655 2.00000
96 -8.7987 2.00000
97 -8.7418 2.00000
98 -8.7215 2.00000
99 -8.6175 2.00000
100 -8.5691 2.00000
101 -8.5352 2.00000
102 -8.4993 2.00000
103 -8.4073 2.00000
104 -8.3406 2.00000
105 -8.2935 2.00000
106 -8.2273 2.00000
107 -8.1331 2.00000
108 -8.1179 2.00000
109 -8.0298 2.00000
110 -8.0204 2.00000
111 -8.0106 2.00000
112 -7.9902 2.00000
113 -7.9004 2.00000
114 -7.8823 2.00000
115 -7.8723 2.00000
116 -7.8311 2.00000
117 -7.8179 2.00000
118 -7.8020 2.00000
119 -7.7468 2.00000
120 -7.7180 2.00000
121 -7.6939 2.00000
122 -7.6466 2.00000
123 -7.6428 2.00000
124 -7.6047 2.00000
125 -7.5546 2.00000
126 -7.5310 2.00000
127 -7.5106 2.00000
128 -7.4779 2.00000
129 -7.4639 2.00000
130 -7.4209 2.00000
131 -7.4013 2.00000
132 -7.3956 2.00000
133 -7.3406 2.00000
134 -7.3324 2.00000
135 -7.3307 2.00000
136 -7.2390 2.00000
137 -7.1898 2.00000
138 -7.1688 2.00000
139 -6.9583 2.00000
140 -6.8706 2.00000
141 -6.7150 2.00000
142 -6.3470 2.00000
143 -6.0609 2.00000
144 -5.8136 2.00000
145 -5.7418 2.00000
146 -5.6642 2.00000
147 -5.6619 2.00000
148 -5.5850 2.00000
149 -5.4969 2.00000
150 -5.4652 2.00000
151 -5.4210 2.00000
152 -5.4049 2.00000
153 -5.3833 2.00000
154 -5.3489 2.00000
155 -5.3332 2.00000
156 -5.2874 2.00000
157 -5.2709 2.00000
158 -5.2686 2.00000
159 -5.2429 2.00000
160 -5.2137 2.00000
161 -5.1875 2.00000
162 -5.1509 2.00000
163 -5.1365 2.00000
164 -5.1244 2.00000
165 -5.1072 2.00000
166 -5.0852 2.00000
167 -5.0294 2.00000
168 -4.9933 2.00000
169 -4.9584 2.00000
170 -4.9314 2.00000
171 -4.9050 2.00000
172 -4.8858 2.00000
173 -4.8734 2.00000
174 -4.8334 2.00000
175 -4.8245 2.00000
176 -4.8081 2.00000
177 -4.7828 2.00000
178 -4.7553 2.00000
179 -4.7086 2.00000
180 -4.6995 2.00000
181 -4.6677 2.00000
182 -4.6427 2.00000
183 -4.6358 2.00000
184 -4.6170 2.00000
185 -4.5816 2.00000
186 -4.5612 2.00000
187 -4.5435 2.00000
188 -4.5350 2.00000
189 -4.5343 2.00000
190 -4.5135 2.00000
191 -4.4898 2.00000
192 -4.4426 2.00000
193 -4.4303 2.00000
194 -4.4115 2.00000
195 -4.4014 2.00000
196 -4.3937 2.00000
197 -4.3471 2.00000
198 -4.3367 2.00000
199 -4.3270 2.00000
200 -4.2764 2.00000
201 -4.2471 2.00000
202 -4.2057 2.00000
203 -4.1804 2.00000
204 -4.1578 2.00000
205 -4.1428 2.00000
206 -4.1253 2.00000
207 -4.1104 2.00000
208 -4.0795 2.00000
209 -4.0621 2.00000
210 -4.0426 2.00000
211 -4.0343 2.00000
212 -4.0178 2.00000
213 -3.9754 2.00000
214 -3.9035 2.00000
215 -3.8835 2.00000
216 -3.8648 2.00000
217 -3.8372 2.00000
218 -3.8080 2.00000
219 -3.7809 2.00000
220 -3.7707 2.00000
221 -3.7605 2.00000
222 -3.7300 2.00000
223 -3.7066 2.00000
224 -3.6854 2.00000
225 -3.6579 2.00000
226 -3.6239 2.00000
227 -3.6117 2.00000
228 -3.5915 2.00000
229 -3.5900 2.00000
230 -3.5710 2.00000
231 -3.5599 2.00000
232 -3.5507 2.00000
233 -3.5382 2.00000
234 -3.4813 2.00000
235 -3.4741 2.00000
236 -3.4227 2.00000
237 -3.4106 2.00000
238 -3.4013 2.00000
239 -3.3766 2.00000
240 -3.3662 2.00000
241 -3.3592 2.00000
242 -3.3142 2.00000
243 -3.2965 2.00000
244 -3.2743 2.00000
245 -3.2459 2.00000
246 -3.2099 2.00000
247 -3.1894 2.00000
248 -3.1671 2.00000
249 -3.1554 2.00000
250 -3.1496 2.00000
251 -3.1226 2.00000
252 -3.0962 2.00000
253 -3.0791 2.00000
254 -3.0499 2.00000
255 -3.0154 2.00001
256 -3.0024 2.00001
257 -2.9959 2.00001
258 -2.9636 2.00004
259 -2.9602 2.00004
260 -2.9414 2.00007
261 -2.9294 2.00010
262 -2.9008 2.00023
263 -2.8833 2.00037
264 -2.8569 2.00074
265 -2.8505 2.00087
266 -2.8033 2.00261
267 -2.7553 2.00703
268 -2.7388 2.00957
269 -2.6940 2.02014
270 -2.6669 2.02960
271 -2.6592 2.03269
272 -2.6067 2.05623
273 -2.5547 2.07091
274 -2.5479 2.07064
275 -2.5053 2.04646
276 -2.4899 2.02467
277 -2.4597 1.95489
278 -2.4349 1.86669
279 -2.4091 1.74205
280 -2.3987 1.68207
281 2.7012 -0.00000
282 3.1087 0.00000
283 3.6552 0.00000
284 4.0542 0.00000
285 4.3644 0.00000
286 4.3830 0.00000
287 4.4666 0.00000
288 4.5819 0.00000
289 4.6679 0.00000
290 4.8643 0.00000
291 4.9962 0.00000
292 5.0785 0.00000
293 5.1044 0.00000
294 5.2588 0.00000
295 5.2964 0.00000
296 5.3486 0.00000
297 5.3953 0.00000
298 5.4520 0.00000
299 5.5133 0.00000
300 5.5592 0.00000
301 5.5784 0.00000
302 5.7415 0.00000
303 5.7880 0.00000
304 5.8270 0.00000
305 5.8900 0.00000
306 5.9584 0.00000
307 6.0289 0.00000
308 6.1290 0.00000
309 6.1513 0.00000
310 6.2359 0.00000
311 6.2434 0.00000
312 6.2768 0.00000
313 6.3312 0.00000
314 6.3799 0.00000
315 6.4274 0.00000
316 6.4379 0.00000
317 6.4728 0.00000
318 6.4999 0.00000
319 6.5485 0.00000
320 6.5696 0.00000
321 6.6140 0.00000
322 6.6253 0.00000
323 6.6405 0.00000
324 6.7071 0.00000
325 6.7287 0.00000
326 6.7825 0.00000
327 6.7941 0.00000
328 6.8208 0.00000
329 6.8571 0.00000
330 6.8940 0.00000
331 6.9211 0.00000
332 6.9455 0.00000
333 6.9571 0.00000
334 7.0052 0.00000
335 7.0215 0.00000
336 7.0723 0.00000
337 7.1031 0.00000
338 7.1210 0.00000
339 7.1316 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1743 2.00000
2 -21.7181 2.00000
3 -21.5863 2.00000
4 -21.5300 2.00000
5 -21.4603 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 57549.74646 57694.65335-69089.29459 27.37717 285.69639 -219.03271
Hartree 67682.30462 67421.03558-56937.51947 35.58599 280.80493 -104.26961
E(xc) -2611.26570 -2609.17772 -2610.94070 0.88986 -0.07731 -0.50208
Local ************************118134.19800 -38.06673 -568.34784 283.27847
n-local -802.07887 -794.13129 -778.34024 -8.78234 -1.37091 -2.15051
augment 337.17531 330.65576 328.82261 -0.47914 0.28705 2.70820
Kinetic 10563.68305 10459.06463 10427.76375 -9.76570 3.24084 40.97249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3391580 -24.8078925 -41.7134428 6.7590974 0.2331509 1.0042426
in kB -11.0479002 -17.8676771 -30.0437583 4.8681834 0.1679250 0.7232973
external PRESSURE = -19.6531119 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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0.815E+01 0.613E+02 -.124E+03 -.123E+02 -.770E+02 0.110E+03 0.528E+01 0.154E+02 0.122E+02 -.823E-03 -.265E-03 -.101E-02
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.383E-03 -.343E-03 0.210E-03
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0.221E+02 0.222E+03 -.892E+03 -.284E+02 -.246E+03 0.907E+03 0.630E+01 0.239E+02 -.148E+02 0.219E-03 -.258E-04 0.222E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.287E-04 -.942E-05 -.109E-02
0.814E+02 0.120E+03 -.992E+03 -.941E+02 -.123E+03 0.102E+04 0.126E+02 0.291E+01 -.289E+02 0.217E-03 0.119E-05 0.869E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.289E-03 -.317E-03 0.171E-02
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0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.164E-03 -.264E-05 -.115E-03
0.106E+02 0.312E+01 -.491E+03 -.119E+02 -.176E+02 0.481E+03 0.132E+01 0.145E+02 0.106E+02 -.332E-03 0.167E-03 -.683E-03
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.275E-03 0.271E-03 0.825E-04
0.480E+02 0.638E+02 -.180E+03 -.620E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.515E-03 0.217E-03 -.107E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.386E-03 0.367E-04 0.137E-03
0.278E+02 0.170E+02 -.389E+03 -.380E+02 -.104E+02 0.401E+03 0.102E+02 -.666E+01 -.122E+02 -.308E-04 0.124E-03 -.110E-02
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0.883E+02 -.113E+03 -.651E+03 -.108E+03 0.114E+03 0.632E+03 0.196E+02 -.456E+00 0.195E+02 0.595E-03 -.142E-03 -.108E-03
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0.231E+02 -.123E+03 -.861E+03 0.449E+01 0.101E+03 0.861E+03 -.277E+02 0.217E+02 -.382E+00 0.235E-03 -.339E-04 0.775E-03
0.857E+02 0.909E+02 -.919E+03 -.951E+02 -.945E+02 0.934E+03 0.935E+01 0.365E+01 -.141E+02 0.118E-03 -.776E-03 0.885E-03
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0.726E+02 -.145E+03 -.681E+03 -.844E+02 0.168E+03 0.654E+03 0.118E+02 -.221E+02 0.267E+02 -.821E-03 0.338E-03 -.695E-04
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0.151E+03 -.135E+03 -.845E+03 -.181E+03 0.156E+03 0.828E+03 0.304E+02 -.208E+02 0.170E+02 0.142E-04 -.280E-03 0.130E-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 -.255E-04 0.660E-04 0.165E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.731E-04 -.813E-04 0.154E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.188E-04 -.478E-04 0.189E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.110E-03 -.169E-03 0.222E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.132E-04 0.738E-04 0.182E-03
-.274E+02 0.400E+02 -.282E+02 0.326E+02 -.433E+02 0.236E+02 -.526E+01 0.337E+01 0.464E+01 0.125E-03 -.656E-04 -.175E-03
0.452E+02 0.543E+02 -.940E+02 -.509E+02 -.590E+02 0.906E+02 0.575E+01 0.464E+01 0.343E+01 -.110E-03 0.162E-04 -.215E-04
0.497E+02 -.741E+02 -.146E+03 -.547E+02 0.806E+02 0.146E+03 0.508E+01 -.651E+01 0.475E+00 0.292E-04 0.393E-04 0.577E-04
-.258E+02 0.745E+02 -.160E+03 0.281E+02 -.823E+02 0.160E+03 -.220E+01 0.781E+01 -.313E+00 -.613E-04 0.232E-04 0.176E-03
0.231E+02 -.617E+01 -.193E+03 -.275E+02 0.374E+01 0.200E+03 0.431E+01 0.243E+01 -.636E+01 -.177E-03 -.563E-04 0.182E-03
-.756E+02 -.540E+02 -.162E+03 0.818E+02 0.595E+02 0.164E+03 -.608E+01 -.551E+01 -.128E+01 0.806E-04 -.785E-04 0.166E-03
-.671E+01 -.381E+01 -.195E+03 0.884E+01 0.293E+01 0.203E+03 -.213E+01 0.865E+00 -.789E+01 -.313E-04 -.640E-04 0.129E-03
0.356E+02 -.771E+02 -.203E+03 -.379E+02 0.825E+02 0.210E+03 0.219E+01 -.530E+01 -.636E+01 -.326E-04 0.136E-03 0.309E-03
-----------------------------------------------------------------------------------------------
-.923E+02 -.851E+02 0.471E+02 0.327E-12 0.108E-11 -.148E-11 0.923E+02 0.850E+02 -.470E+02 0.133E-02 -.294E-02 -.304E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.035491 0.027698 0.025580
3.58065 1.22216 7.20237 -0.056804 -0.052768 0.028174
2.95995 0.87657 14.27914 0.033888 -0.004873 0.032283
0.91763 3.88766 3.51309 -0.024560 -0.008196 0.092702
0.84938 3.73618 10.84339 -0.213368 0.289755 -0.639512
3.36384 3.62790 5.36278 0.018607 0.007731 0.076266
3.31800 3.42062 12.58636 0.030226 0.022567 -0.022123
1.19462 6.16473 8.95528 -0.036805 -0.147599 0.108920
3.63807 6.09720 7.19090 0.026262 0.019028 0.110464
3.07809 5.83419 14.37686 0.121820 0.018430 0.217037
1.04515 8.74535 3.44062 0.021889 -0.007135 0.099644
0.79931 8.55019 10.86674 0.198305 -0.044109 -0.063892
3.44327 8.50887 5.35962 -0.006537 -0.042363 0.107791
3.30187 8.20529 12.61836 0.052988 0.016842 -0.065368
6.02722 1.70194 9.06670 0.054531 -0.089640 -0.217160
8.41137 0.97806 7.22696 0.065783 0.003543 0.012085
7.90679 1.19932 14.45691 -0.008456 0.016984 0.043674
5.75312 3.60997 3.48643 0.012269 0.015270 0.092549
5.78579 4.15253 10.80634 -0.187862 0.877462 -0.301337
8.19149 3.40094 5.38287 0.024106 0.005564 0.093595
8.10300 3.44865 12.56152 0.007051 0.071306 0.049519
6.09912 6.62892 9.02959 -0.065405 -0.058578 0.128237
8.47371 5.90592 7.15372 -0.009011 0.034300 0.088306
7.93884 6.41458 15.31153 -0.017919 0.078638 0.016137
5.82431 8.48726 3.46446 -0.002792 0.013671 0.092843
5.68854 9.02657 10.85883 0.354848 -0.657099 0.551431
8.28989 8.29991 5.31138 0.006446 -0.008525 0.134732
8.12781 8.34605 12.77734 0.011788 0.028333 0.013214
9.39391 3.79465 15.24219 -0.002555 0.015250 -0.058820
5.29306 2.13464 15.31044 0.017437 -0.051192 -0.055585
6.09690 4.71258 16.91507 -0.203185 0.188300 0.206183
0.63546 0.18203 2.42785 -0.013486 -0.007493 -0.033068
0.73207 0.31376 10.27931 -0.123125 0.017624 -0.100643
2.87554 2.37976 6.29488 -0.006596 0.043619 -0.024318
2.98650 1.84400 12.95550 -0.006032 0.000299 -0.018815
1.44258 2.65182 2.52740 0.006804 0.005547 -0.043563
1.45982 2.72874 9.72879 -0.024895 -0.078841 -0.036684
4.01271 4.80434 6.28263 0.006884 -0.111637 -0.061899
3.44001 4.31427 13.94695 -0.010405 0.019311 0.031718
4.47080 3.04400 4.31939 0.059689 -0.023218 -0.054953
4.30768 3.68722 11.26732 -0.522757 -0.668076 1.364920
2.10813 4.27747 4.56105 -0.072282 0.018559 -0.059079
1.86414 3.95769 12.05557 0.008061 -0.005297 0.012354
2.54297 0.71836 8.35384 0.041425 -0.000632 -0.027239
1.46584 0.73461 14.92029 0.003711 0.000558 0.002176
0.07447 1.44374 7.88135 -0.019887 0.027647 -0.042872
8.72926 2.26376 15.41348 -0.027447 0.000025 -0.003670
0.43282 5.10407 2.57692 0.003047 -0.001603 -0.021188
0.62879 5.16990 10.11027 -0.215884 0.100419 -0.314863
2.94232 7.26556 6.29074 -0.023791 0.084719 -0.070645
3.62660 6.70801 13.10821 -0.025225 -0.024425 -0.001985
1.55355 7.46494 2.50534 0.000523 -0.013316 -0.035384
1.34154 7.61766 9.66182 -0.027732 0.086956 0.064112
4.04763 9.70253 6.29233 0.017085 -0.064316 -0.046888
3.62578 9.19974 13.86523 -0.008458 0.008170 0.036357
4.58206 7.92083 4.35471 0.066107 0.007081 -0.047275
4.22387 8.51366 11.33720 0.410238 0.294062 -0.522889
2.21342 9.14452 4.50882 -0.071863 0.020187 -0.059680
1.75585 8.46537 12.18135 -0.036004 0.033910 -0.007359
2.63791 5.65983 8.40368 0.020668 0.019980 -0.054491
0.21787 6.29261 7.66720 0.004944 0.044695 -0.053087
9.08735 5.31917 15.86876 0.043116 -0.019914 0.012636
5.37499 9.65934 2.45523 0.032252 -0.020034 -0.030251
5.54627 0.81586 10.35004 0.085397 -0.044332 0.238075
7.90330 1.93310 6.01566 -0.023280 0.066104 -0.033708
7.60596 1.95730 13.02869 -0.013957 -0.015381 0.006924
6.27660 2.34148 2.54339 -0.003238 -0.009000 -0.036850
6.35765 3.19769 9.61702 0.058604 -0.048419 0.193193
8.50401 4.36893 6.64983 -0.002938 -0.110174 -0.089631
8.91034 4.19653 13.73518 -0.021226 -0.012760 0.009235
9.43985 3.24281 4.36181 0.097008 -0.017913 -0.078071
9.16057 3.21527 11.41894 1.139425 -0.297545 -1.779218
6.91752 3.98328 4.56456 -0.073400 0.020756 -0.055935
6.81770 4.26333 12.05955 0.002371 -0.006956 -0.005237
7.33201 0.98390 8.43668 -0.098521 0.030940 0.060183
6.49955 0.97198 15.28401 0.020055 -0.016016 -0.018613
4.89063 1.84584 7.92346 0.035951 0.016085 0.047919
3.83866 1.44831 15.54309 -0.067274 -0.013090 -0.022318
5.33828 4.79881 2.48351 0.016282 0.009645 -0.050018
5.66636 5.67604 10.26968 -0.179985 0.022601 -0.318045
7.98832 6.81285 5.89714 -0.018940 0.074491 -0.069191
8.01072 7.01123 13.75860 0.018869 0.017076 -0.045719
6.31671 7.20436 2.52549 0.008048 -0.000047 -0.031726
6.25662 8.12866 9.63391 -0.010289 0.113635 -0.056308
8.60621 9.23844 6.60336 0.005764 -0.078748 -0.065621
8.60599 9.53993 13.91520 0.022625 -0.022959 -0.019444
9.53717 8.16664 4.29089 0.095391 -0.003751 -0.076076
9.06503 8.10797 11.39279 -0.922877 0.200486 1.954680
7.01990 8.89665 4.49628 -0.082968 0.053048 -0.079278
6.69468 8.85670 12.17207 -0.023943 0.004893 -0.023305
7.50172 6.09504 8.43550 0.005857 -0.018260 -0.032614
6.55071 5.58766 15.58473 -0.016279 -0.034510 0.047681
5.00684 6.67406 7.83667 -0.034535 0.014004 -0.086140
3.89233 6.02912 15.77771 -0.058644 -0.135062 -0.367018
5.47412 3.28632 16.41721 0.025150 0.051102 0.052626
5.29634 2.71163 13.76501 -0.004872 0.001471 0.003190
8.12169 7.63989 16.39012 0.003102 -0.005115 0.001168
1.17803 3.56727 15.73578 0.012591 0.027556 0.007717
1.53153 6.33875 14.55578 -0.014698 0.000167 -0.013415
7.39377 4.23669 17.82453 0.097724 -0.027180 0.026809
5.10277 5.55640 17.94901 0.250038 -0.205387 -0.091069
0.94317 1.12583 2.52410 -0.000740 -0.004949 0.005893
1.88421 2.93589 1.71068 0.006996 -0.012377 0.019874
0.87289 5.99837 2.57787 -0.000307 -0.007784 0.011316
1.98471 7.71363 1.67129 0.001240 -0.009854 0.034620
5.71013 0.85173 2.54231 0.001207 -0.014213 -0.011869
6.65283 2.60701 1.68821 0.002000 -0.006698 0.025497
5.71277 5.72099 2.54868 0.005543 -0.006473 0.008733
6.70632 7.45709 1.67235 0.007912 -0.012165 0.031169
5.97373 2.27170 13.20277 -0.014211 0.025113 0.015209
0.78970 0.17769 14.48617 -0.022466 -0.005531 -0.004832
7.51229 8.39326 16.30711 0.027164 -0.000640 0.016721
1.42244 2.61832 15.75970 0.012228 -0.008472 0.001192
1.02864 6.02693 15.33535 -0.016058 0.011992 -0.026767
8.08682 4.90319 17.96287 0.043844 -0.019247 0.001040
5.37869 5.43656 18.87513 0.005011 -0.011427 -0.089836
3.62037 6.63864 16.47316 -0.063930 0.108108 0.108157
-----------------------------------------------------------------------------------
total drift: -0.015453 -0.014009 0.037148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5897358769 eV
energy without entropy= -846.7396574871 energy(sigma->0) = -846.63970975
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.116
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.989 0.504 2.124
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.163
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 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
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 0.618 0.935 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.949 0.467 2.038
30 0.626 0.975 0.495 2.095
31 0.621 0.946 0.466 2.033
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.976 0.006 4.218
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 2.996 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 3.004 0.006 4.248
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 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.991 0.007 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
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 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
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 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.973 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 2.964 0.004 4.196
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 1.233 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
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 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.975 0.010 4.226
95 1.229 3.002 0.005 4.236
96 1.247 2.976 0.011 4.234
97 1.243 2.954 0.011 4.208
98 1.247 2.956 0.011 4.214
99 1.245 2.958 0.010 4.213
100 1.245 2.954 0.011 4.210
101 1.248 2.940 0.011 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
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 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.15 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1068.337
User time (sec): 859.384
System time (sec): 208.952
Elapsed time (sec): 1068.929
Maximum memory used (kb): 955816.
Average memory used (kb): N/A
Minor page faults: 328080
Major page faults: 0
Voluntary context switches: 25143