./iterations/neb0_image02_iter52_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 13:34:25
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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.837 0.539- 57 1.62 51 1.63 55 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.655 0.650- 92 1.63 97 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.570 0.511 0.694- 92 1.64 94 1.64 95 1.64 100 1.65
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.567- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.859 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.844 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.576 0.645- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.680- 31 1.64 10 1.66
95 0.571 0.343 0.689- 30 1.62 31 1.64
96 0.540 0.262 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.646 0.633- 114 0.97 10 1.63
100 0.623 0.543 0.759- 115 0.98 31 1.65
101 0.383 0.680 0.796- 116 0.98 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.130 0.609 0.665- 99 0.97
115 0.721 0.536 0.766- 100 0.98
116 0.470 0.632 0.799- 101 0.98
117 0.369 0.681 0.754- 101 0.98
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)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301540380 0.087231760 0.608261840
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345619790 0.344916450 0.536216570
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334532260 0.588842390 0.619302780
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347535270 0.836896830 0.539492900
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814477320 0.121711070 0.616718040
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839202380 0.353323810 0.535876260
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819660980 0.655226560 0.649661280
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842490150 0.856237390 0.544455030
0.965855640 0.386345240 0.651042170
0.543022930 0.213607120 0.647657020
0.570226440 0.510598530 0.693592160
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298808770 0.185835760 0.551666030
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360704550 0.435124690 0.595008800
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199163510 0.407186590 0.513314610
0.267386660 0.070075480 0.356091680
0.150463850 0.069825900 0.637142420
0.014060210 0.144516440 0.335923740
0.895998170 0.230436010 0.658735570
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386173960 0.688771910 0.567010310
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376675930 0.944701210 0.591045530
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188310350 0.859115200 0.519263020
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921632930 0.535961480 0.679741690
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785818390 0.201253300 0.556138650
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924844080 0.427917970 0.585743360
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706437220 0.435484180 0.514280350
0.758857240 0.097326340 0.359627710
0.667764200 0.096874220 0.650097510
0.508313220 0.185781620 0.337721450
0.393021610 0.150001170 0.661352230
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844169340 0.718429490 0.584817930
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887723060 0.978790270 0.593524690
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693726150 0.906015130 0.519087340
0.776272950 0.621851440 0.359577360
0.672755100 0.575776150 0.645451650
0.520238550 0.681272050 0.334016810
0.423639260 0.585345290 0.679821220
0.570828220 0.342647130 0.689437220
0.539580740 0.261568090 0.579969410
0.827417600 0.775887900 0.698017240
0.122041960 0.365855050 0.673481220
0.180994010 0.646139330 0.633229320
0.622750730 0.543244750 0.759042520
0.382743970 0.680392570 0.795594320
0.103209170 0.111891680 0.107252070
0.199782210 0.297647160 0.072531480
0.095997370 0.611930840 0.109547030
0.210096160 0.787957310 0.070850130
0.592413900 0.083762460 0.108029380
0.689157360 0.263895470 0.071572350
0.592684210 0.583464760 0.108301390
0.694646070 0.761629530 0.070895660
0.616228550 0.224371670 0.557435880
0.080194660 0.012402810 0.619355800
0.768004490 0.855471120 0.694620390
0.150327740 0.269553080 0.675701450
0.129772590 0.609477960 0.665488120
0.721178480 0.535865380 0.765913360
0.469840660 0.631632410 0.799400540
0.368570750 0.681120520 0.754234550
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)
0.12820907 0.12787822 0.38580596
0.37387822 0.12177677 0.30694170
0.30154038 0.08723176 0.60826184
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34561979 0.34491645 0.53621657
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33453226 0.58884239 0.61930278
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34753527 0.83689683 0.53949290
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81447732 0.12171107 0.61671804
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83920238 0.35332381 0.53587626
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81966098 0.65522656 0.64966128
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84249015 0.85623739 0.54445503
0.96585564 0.38634524 0.65104217
0.54302293 0.21360712 0.64765702
0.57022644 0.51059853 0.69359216
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29880877 0.18583576 0.55166603
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36070455 0.43512469 0.59500880
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19916351 0.40718659 0.51331461
0.26738666 0.07007548 0.35609168
0.15046385 0.06982590 0.63714242
0.01406021 0.14451644 0.33592374
0.89599817 0.23043601 0.65873557
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38617396 0.68877191 0.56701031
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37667593 0.94470121 0.59104553
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18831035 0.85911520 0.51926302
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92163293 0.53596148 0.67974169
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78581839 0.20125330 0.55613865
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92484408 0.42791797 0.58574336
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70643722 0.43548418 0.51428035
0.75885724 0.09732634 0.35962771
0.66776420 0.09687422 0.65009751
0.50831322 0.18578162 0.33772145
0.39302161 0.15000117 0.66135223
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84416934 0.71842949 0.58481793
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88772306 0.97879027 0.59352469
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69372615 0.90601513 0.51908734
0.77627295 0.62185144 0.35957736
0.67275510 0.57577615 0.64545165
0.52023855 0.68127205 0.33401681
0.42363926 0.58534529 0.67982122
0.57082822 0.34264713 0.68943722
0.53958074 0.26156809 0.57996941
0.82741760 0.77588790 0.69801724
0.12204196 0.36585505 0.67348122
0.18099401 0.64613933 0.63322932
0.62275073 0.54324475 0.75904252
0.38274397 0.68039257 0.79559432
0.10320917 0.11189168 0.10725207
0.19978221 0.29764716 0.07253148
0.09599737 0.61193084 0.10954703
0.21009616 0.78795731 0.07085013
0.59241390 0.08376246 0.10802938
0.68915736 0.26389547 0.07157235
0.59268421 0.58346476 0.10830139
0.69464607 0.76162953 0.07089566
0.61622855 0.22437167 0.55743588
0.08019466 0.01240281 0.61935580
0.76800449 0.85547112 0.69462039
0.15032774 0.26955308 0.67570145
0.12977259 0.60947796 0.66548812
0.72117848 0.53586538 0.76591336
0.46984066 0.63163241 0.79940054
0.36857075 0.68112052 0.75423455
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93830596 0.85001418 14.25016374
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36782983 3.36097626 12.56231021
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25978939 5.73786868 14.50882735
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38649488 8.15499052 12.63906702
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93652764 1.18599161 14.44827289
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17745654 3.44290027 12.55433754
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98703888 6.38473727 15.22005658
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20949362 8.34345112 12.75531822
9.41160643 3.76467165 15.25240763
5.29138920 2.08145613 15.17310141
5.55646890 4.97543547 16.24925517
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91168827 1.81084311 12.92425522
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51482056 4.23999422 13.93967576
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94071297 3.96775643 12.02577042
2.60550118 0.68283790 8.34240193
1.46616790 0.68040591 14.92676873
0.13700719 1.40821444 7.86991389
8.73089289 2.24544222 15.43264614
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76300264 6.71161390 13.28373610
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67045080 9.20547089 13.84682554
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83495631 8.37149343 12.16512787
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98068619 5.22258017 15.92477080
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65726585 1.96107656 13.02903833
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01197667 4.16976963 13.72260800
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88375033 4.24349720 12.04839547
7.39454778 0.94837900 8.42524291
6.50690805 0.94397340 15.23027643
4.95316668 1.81031556 7.91203006
3.82972833 1.46165940 15.49394841
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.22585618 7.00060685 13.70092732
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65025757 9.53764560 13.90490651
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75988960 8.82850135 12.16101209
7.56425203 6.05951942 8.42406333
6.55554098 5.61054705 15.12143471
5.06937091 6.63853286 7.82523894
4.12807651 5.70379182 15.92663400
5.56233284 3.33886328 16.15191457
5.25784740 2.54880317 13.58733775
8.06262187 7.56049998 16.35292453
1.18921591 3.56500868 15.77810251
1.76366355 6.29618840 14.83509388
6.06828239 5.29355068 17.78260526
3.72957972 6.62996293 18.63892914
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00472818 2.18634935 13.05942942
0.78144243 0.12085695 14.51006949
7.48368151 8.33598434 16.27334422
1.46484160 2.62661147 15.83011735
1.26454564 5.93894828 15.59084272
7.02739389 5.22164374 17.94357311
4.57827774 6.15482833 18.72810004
3.59147133 6.63705631 17.66996568
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1345
Maximum index for augmentation-charges 1358 (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) : 0.4233259E+04 (-0.2386495E+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 = 45990.95535537
-Hartree energ DENC = -76096.26553950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93007945
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00801396
eigenvalues EBANDS = -1934.42920132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.25862436 eV
energy without entropy = 4233.25061041 energy(sigma->0) = 4233.25595304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663742E+04 (-0.4562510E+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 = 45990.95535537
-Hartree energ DENC = -76096.26553950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93007945
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02243353
eigenvalues EBANDS = -6598.18587960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.48363434 eV
energy without entropy = -430.50606787 energy(sigma->0) = -430.49111218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128548E+03 (-0.5106480E+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 = 45990.95535537
-Hartree energ DENC = -76096.26553950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93007945
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01208997
eigenvalues EBANDS = -7111.03033169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.33843000 eV
energy without entropy = -943.35051997 energy(sigma->0) = -943.34245999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219749E+02 (-0.1215222E+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 = 45990.95535537
-Hartree energ DENC = -76096.26553950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93007945
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201976
eigenvalues EBANDS = -7123.22774705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53591557 eV
energy without entropy = -955.54793532 energy(sigma->0) = -955.53992215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4005073E+00 (-0.3999613E+00)
number of electron 559.9999818 magnetization
augmentation part 51.8850704 magnetization
Broyden mixing:
rms(total) = 0.81233E+01 rms(broyden)= 0.81177E+01
rms(prec ) = 0.84349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -76096.26553950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93007945
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200394
eigenvalues EBANDS = -7123.62823854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.93642287 eV
energy without entropy = -955.94842681 energy(sigma->0) = -955.94042418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080224E+03 (-0.4706609E+02)
number of electron 559.9999851 magnetization
augmentation part 42.2441279 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77399.46306214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87441660
PAW double counting = 45909.18405117 -45512.54622807
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.64731543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.91401568 eV
energy without entropy = -847.92561150 energy(sigma->0) = -847.91788095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4621758E+00 (-0.1440299E+01)
number of electron 559.9999851 magnetization
augmentation part 41.5655333 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77606.48937659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02546191
PAW double counting = 65569.57459131 -65172.60729325
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.63934552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.45183993 eV
energy without entropy = -847.46343577 energy(sigma->0) = -847.45570521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3332709E+00 (-0.9564530E-01)
number of electron 559.9999851 magnetization
augmentation part 41.7778104 magnetization
Broyden mixing:
rms(total) = 0.59275E+00 rms(broyden)= 0.59274E+00
rms(prec ) = 0.60998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0865 1.0865 2.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77702.37858874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99396373
PAW double counting = 75613.86428276 -75216.95682670
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.32552227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11856900 eV
energy without entropy = -847.13016484 energy(sigma->0) = -847.12243428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4519470E-01 (-0.4076829E-01)
number of electron 559.9999851 magnetization
augmentation part 41.7037251 magnetization
Broyden mixing:
rms(total) = 0.85591E-01 rms(broyden)= 0.85547E-01
rms(prec ) = 0.96044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.5210 1.0379 1.0379 1.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77825.22201464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89575106
PAW double counting = 83448.60242086 -83052.26763263
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.76602114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07337429 eV
energy without entropy = -847.08497014 energy(sigma->0) = -847.07723958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7168977E-02 (-0.7238650E-02)
number of electron 559.9999851 magnetization
augmentation part 41.6600321 magnetization
Broyden mixing:
rms(total) = 0.59257E-01 rms(broyden)= 0.59227E-01
rms(prec ) = 0.67360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.5543 1.6649 1.0271 1.0271 0.6484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77848.06198873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45248294
PAW double counting = 83010.15753338 -82613.78690537
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.52578770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08054327 eV
energy without entropy = -847.09213912 energy(sigma->0) = -847.08440855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1885880E-03 (-0.6652862E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6737576 magnetization
Broyden mixing:
rms(total) = 0.33716E-01 rms(broyden)= 0.33713E-01
rms(prec ) = 0.42422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.5033 2.2393 1.0330 1.0330 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77858.37339490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55345325
PAW double counting = 82800.84266412 -82404.39113677
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.39643976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08073186 eV
energy without entropy = -847.09232771 energy(sigma->0) = -847.08459714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1703580E-02 (-0.6990802E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6741113 magnetization
Broyden mixing:
rms(total) = 0.11816E-01 rms(broyden)= 0.11804E-01
rms(prec ) = 0.20804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.9485 2.5212 1.1458 1.1458 0.9005 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77874.81655352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69256810
PAW double counting = 82481.27262121 -82084.75627365
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.15891979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08243544 eV
energy without entropy = -847.09403129 energy(sigma->0) = -847.08630072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3570608E-02 (-0.4355905E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6793435 magnetization
Broyden mixing:
rms(total) = 0.13461E-01 rms(broyden)= 0.13455E-01
rms(prec ) = 0.17550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
3.1224 2.5416 1.1412 1.1412 1.1456 1.1456 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77887.09111230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76170714
PAW double counting = 82380.44633242 -81983.88070393
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5306.00635159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08600605 eV
energy without entropy = -847.09760189 energy(sigma->0) = -847.08987133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4153929E-02 (-0.2874130E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6790948 magnetization
Broyden mixing:
rms(total) = 0.93934E-02 rms(broyden)= 0.93852E-02
rms(prec ) = 0.12223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
3.4710 2.4711 2.1095 1.1282 1.1282 0.9003 1.0376 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77894.19020342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78603389
PAW double counting = 82429.60329483 -82033.03634991
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.93705757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09015998 eV
energy without entropy = -847.10175582 energy(sigma->0) = -847.09402526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4702773E-02 (-0.1130654E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6767505 magnetization
Broyden mixing:
rms(total) = 0.33819E-02 rms(broyden)= 0.33757E-02
rms(prec ) = 0.53459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
4.7839 2.7628 2.4926 1.0851 1.0851 1.0759 1.0759 0.9105 0.9105 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77902.17958115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82074494
PAW double counting = 82521.86469285 -82125.30601761
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.97882400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09486275 eV
energy without entropy = -847.10645860 energy(sigma->0) = -847.09872803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2412073E-02 (-0.4343776E-04)
number of electron 559.9999851 magnetization
augmentation part 41.6755909 magnetization
Broyden mixing:
rms(total) = 0.36793E-02 rms(broyden)= 0.36779E-02
rms(prec ) = 0.43499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
5.3347 2.8304 2.4693 1.0351 1.0351 1.2365 1.0165 1.0165 1.1007 0.8585
0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77906.50963956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82549184
PAW double counting = 82544.73666233 -82148.18218326
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.65172839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09727482 eV
energy without entropy = -847.10887067 energy(sigma->0) = -847.10114010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1080291E-02 (-0.2022806E-04)
number of electron 559.9999851 magnetization
augmentation part 41.6756784 magnetization
Broyden mixing:
rms(total) = 0.24847E-02 rms(broyden)= 0.24830E-02
rms(prec ) = 0.29525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
5.6318 2.8197 2.4587 1.3496 1.2447 1.2447 1.0023 1.0023 1.0511 1.0511
0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77907.64713361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82021493
PAW double counting = 82528.10989016 -82131.55619183
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.50925697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09835511 eV
energy without entropy = -847.10995096 energy(sigma->0) = -847.10222040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6861376E-03 (-0.2974690E-05)
number of electron 559.9999851 magnetization
augmentation part 41.6759805 magnetization
Broyden mixing:
rms(total) = 0.13404E-02 rms(broyden)= 0.13401E-02
rms(prec ) = 0.17183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
6.8057 3.1865 2.4991 2.4991 0.9717 0.9717 1.1766 1.1766 0.8693 1.0261
1.0261 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77908.30429429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81696149
PAW double counting = 82517.78357256 -82121.23025404
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.84914918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09904125 eV
energy without entropy = -847.11063710 energy(sigma->0) = -847.10290653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5597627E-03 (-0.3921875E-05)
number of electron 559.9999851 magnetization
augmentation part 41.6763164 magnetization
Broyden mixing:
rms(total) = 0.69561E-03 rms(broyden)= 0.69488E-03
rms(prec ) = 0.85285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
7.0598 3.4130 2.6144 2.4797 0.9896 0.9896 1.2086 1.2086 1.0268 1.0268
1.0952 1.0952 0.8705 0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77909.01697705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81429512
PAW double counting = 82511.07940975 -82114.52689298
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.13355806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09960101 eV
energy without entropy = -847.11119686 energy(sigma->0) = -847.10346630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1041190E-03 (-0.3016632E-05)
number of electron 559.9999851 magnetization
augmentation part 41.6760422 magnetization
Broyden mixing:
rms(total) = 0.63912E-03 rms(broyden)= 0.63804E-03
rms(prec ) = 0.71815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
7.3234 3.5726 2.8105 2.4785 1.2446 1.2446 0.9842 0.9842 1.2100 0.9222
0.9222 1.0459 0.9862 0.8175 0.7341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77909.18278805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81711555
PAW double counting = 82512.47731857 -82115.92480918
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.97066424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09970513 eV
energy without entropy = -847.11130098 energy(sigma->0) = -847.10357041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3853887E-04 (-0.3418406E-06)
number of electron 559.9999851 magnetization
augmentation part 41.6761747 magnetization
Broyden mixing:
rms(total) = 0.56718E-03 rms(broyden)= 0.56714E-03
rms(prec ) = 0.61506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
7.4088 3.7920 2.8223 2.4504 1.7474 1.2143 1.2143 1.0537 1.0537 0.8580
0.8825 0.8825 0.9692 0.9692 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77909.24124317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81700746
PAW double counting = 82511.77362025 -82115.22001933
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.91323109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09974367 eV
energy without entropy = -847.11133952 energy(sigma->0) = -847.10360895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2044044E-04 (-0.2088980E-06)
number of electron 559.9999851 magnetization
augmentation part 41.6762156 magnetization
Broyden mixing:
rms(total) = 0.26140E-03 rms(broyden)= 0.26130E-03
rms(prec ) = 0.29591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.7826 4.6736 2.9427 2.4972 2.2681 0.9910 0.9910 1.1925 1.1925 0.9857
0.9857 1.0220 1.0220 1.0685 1.0136 0.8557 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77909.29082991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81755615
PAW double counting = 82514.13100188 -82117.57680917
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.86480527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09976411 eV
energy without entropy = -847.11135996 energy(sigma->0) = -847.10362939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8220028E-05 (-0.1672862E-06)
number of electron 559.9999851 magnetization
augmentation part 41.6762156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.95535537
-Hartree energ DENC = -77909.35250212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81831216
PAW double counting = 82514.69576096 -82118.14133304
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.80413249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09977233 eV
energy without entropy = -847.11136818 energy(sigma->0) = -847.10363761
--------------------------------------------------------------------------------------------------------
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 -90.3323 2 -90.3118 3 -90.2558 4 -89.9514 5 -90.0941
6 -90.2252 7 -90.4491 8 -90.1923 9 -90.2513 10 -90.2842
11 -89.9226 12 -90.4671 13 -90.2119 14 -90.3985 15 -90.4749
16 -90.2937 17 -91.2196 18 -89.9663 19 -90.4228 20 -90.1968
21 -90.5009 22 -90.2596 23 -90.1816 24 -90.6915 25 -89.9440
26 -90.6078 27 -90.1900 28 -91.2204 29 -90.8232 30 -90.6782
31 -90.5538 32 -75.4348 33 -76.3533 34 -76.1597 35 -76.0231
36 -76.4494 37 -76.1461 38 -76.1505 39 -75.9711 40 -76.0621
41 -76.2716 42 -76.0707 43 -75.7333 44 -76.2123 45 -76.3433
46 -76.2144 47 -76.7824 48 -75.4640 49 -75.9943 50 -76.1094
51 -76.2157 52 -76.4145 53 -76.2103 54 -76.1672 55 -76.2265
56 -76.0490 57 -76.3696 58 -76.0497 59 -76.3693 60 -76.1317
61 -76.0818 62 -76.5532 63 -75.4650 64 -76.5342 65 -76.1416
66 -76.9684 67 -76.5030 68 -76.4518 69 -76.1248 70 -76.6425
71 -76.0728 72 -76.4000 73 -76.0576 74 -76.5792 75 -76.2893
76 -76.8135 77 -76.3050 78 -76.4109 79 -75.4911 80 -76.1326
81 -76.0947 82 -76.5512 83 -76.4837 84 -76.2647 85 -76.1685
86 -76.9849 87 -76.0476 88 -76.5593 89 -76.0392 90 -76.5190
91 -76.1930 92 -76.3120 93 -76.2021 94 -76.4082 95 -76.6010
96 -76.5836 97 -76.3468 98 -76.4122 99 -76.0836 100 -76.4176
101 -74.5598 102 -38.9226 103 -40.6570 104 -38.9579 105 -40.6066
106 -38.9379 107 -40.7068 108 -38.9661 109 -40.6839 110 -40.4987
111 -40.3460 112 -40.6063 113 -40.2887 114 -40.1703 115 -40.6358
116 -38.5116 117 -38.5667
E-fermi : -1.1041 XC(G=0): -6.1460 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1955 2.00000
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259 -3.1006 2.00000
260 -3.0904 2.00000
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262 -3.0631 2.00000
263 -3.0397 2.00000
264 -3.0187 2.00000
265 -3.0038 2.00000
266 -2.9774 2.00000
267 -2.9680 2.00000
268 -2.9445 2.00000
269 -2.8817 2.00000
270 -2.8529 2.00000
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272 -2.7582 2.00000
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274 -2.7002 2.00000
275 -2.6656 2.00000
276 -2.5580 2.00000
277 -2.5015 2.00000
278 -2.4765 2.00000
279 -2.4232 2.00000
280 -1.2724 1.99998
281 2.5281 -0.00000
282 3.1357 -0.00000
283 3.6206 -0.00000
284 4.0239 -0.00000
285 4.3446 0.00000
286 4.4722 0.00000
287 4.5041 0.00000
288 4.5580 0.00000
289 4.6091 0.00000
290 4.8294 0.00000
291 4.8352 0.00000
292 5.1176 0.00000
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294 5.1845 0.00000
295 5.2334 0.00000
296 5.2806 0.00000
297 5.3387 0.00000
298 5.3868 0.00000
299 5.4568 0.00000
300 5.4840 0.00000
301 5.5969 0.00000
302 5.6219 0.00000
303 5.7092 0.00000
304 5.7218 0.00000
305 5.8487 0.00000
306 5.9038 0.00000
307 5.9798 0.00000
308 6.0081 0.00000
309 6.0788 0.00000
310 6.1197 0.00000
311 6.1889 0.00000
312 6.2160 0.00000
313 6.2403 0.00000
314 6.2503 0.00000
315 6.3204 0.00000
316 6.3456 0.00000
317 6.3525 0.00000
318 6.4050 0.00000
319 6.4416 0.00000
320 6.5071 0.00000
321 6.5357 0.00000
322 6.5526 0.00000
323 6.5760 0.00000
324 6.5918 0.00000
325 6.6238 0.00000
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327 6.6644 0.00000
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331 6.8086 0.00000
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333 6.8365 0.00000
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335 6.8919 0.00000
336 6.9257 0.00000
337 6.9711 0.00000
338 7.0205 0.00000
339 7.0358 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ 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 57634.56463 57573.08472-69216.88251 -97.00381 441.62112 -176.86345
Hartree 67560.18547 67262.69847-56913.41090 -8.02967 470.75356 -116.33861
E(xc) -2610.93001 -2609.46712 -2611.06166 0.57236 -0.13179 -0.41561
Local ************************118225.30635 109.48869 -932.01044 261.31731
n-local -800.05751 -795.05181 -781.24910 -10.95200 -4.57295 0.40671
augment 335.26851 332.07040 329.81000 0.97039 1.67399 1.95746
Kinetic 10529.61137 10478.26068 10442.17938 12.66775 25.47152 27.65601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9280775 -24.3625159 -41.7112527 7.7137103 2.8050109 -2.2801901
in kB -12.9125479 -17.5468983 -30.0421809 5.5557354 2.0202856 -1.6422878
external PRESSURE = -20.1672090 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.476E+01 0.111E+02 0.734E+02 -.428E+01 -.103E+02 -.734E+02 -.456E+00 -.758E+00 -.248E-01 -.405E-04 -.119E-03 -.237E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.761E+01 -.231E+03 0.814E-01 -.257E+00 -.300E+00 -.387E-05 -.452E-04 0.180E-03
0.460E+02 0.564E+02 -.457E+03 -.458E+02 -.575E+02 0.457E+03 -.189E+00 0.110E+01 0.207E+00 0.460E-04 -.267E-03 0.447E-03
0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.179E-04 -.134E-05 0.106E-03
0.173E+02 -.525E+00 -.777E+02 -.146E+02 0.187E+01 0.782E+02 -.278E+01 -.802E+00 -.106E+01 -.865E-04 -.384E-04 -.410E-03
0.816E+01 0.278E+00 0.375E+03 -.799E+01 -.944E-01 -.375E+03 -.184E+00 -.167E+00 0.297E+00 -.368E-04 -.571E-04 0.381E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.457E-05 -.612E-04 -.366E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.101E-04 -.480E-04 -.569E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.300E-04 -.351E-04 -.107E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.128E-04 0.731E-04 -.145E-03
-.344E+02 0.370E+02 -.267E+02 0.403E+02 -.399E+02 0.224E+02 -.583E+01 0.279E+01 0.436E+01 0.183E-04 -.597E-04 0.355E-06
0.450E+02 0.547E+02 -.972E+02 -.508E+02 -.594E+02 0.939E+02 0.580E+01 0.465E+01 0.327E+01 -.128E-04 -.106E-03 0.655E-04
0.460E+02 -.769E+02 -.146E+03 -.509E+02 0.836E+02 0.146E+03 0.488E+01 -.673E+01 0.415E+00 -.780E-04 -.389E-04 0.148E-03
-.250E+02 0.750E+02 -.164E+03 0.275E+02 -.827E+02 0.164E+03 -.247E+01 0.775E+01 -.551E+00 0.402E-04 -.232E-04 0.265E-03
0.347E+02 0.555E+00 -.199E+03 -.390E+02 -.345E+01 0.205E+03 0.442E+01 0.289E+01 -.639E+01 -.200E-05 0.512E-04 0.335E-03
-.900E+02 0.591E+01 -.161E+03 0.979E+02 -.636E+01 0.163E+03 -.803E+01 0.519E+00 -.161E+01 -.499E-04 0.708E-04 0.148E-03
-.531E+02 0.231E+02 -.131E+03 0.603E+02 -.270E+02 0.132E+03 -.712E+01 0.395E+01 -.974E+00 -.148E-03 0.779E-04 0.135E-03
0.324E+02 -.266E+02 -.605E+02 -.337E+02 0.268E+02 0.528E+02 0.134E+01 -.162E+00 0.799E+01 -.676E-04 0.729E-04 0.295E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.226E+02 0.102E+03 0.113E-11 0.341E-12 -.280E-11 0.135E+03 0.227E+02 -.102E+03 -.548E-03 0.910E-03 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.028557 0.087544 0.042057
3.64319 1.18663 7.19093 -0.077114 -0.052625 -0.091101
2.93831 0.85001 14.25016 -0.015569 0.011639 -0.012711
0.98016 3.85214 3.50165 -0.002499 -0.024157 -0.041552
0.91191 3.70066 10.83196 -0.001070 0.541928 -0.539438
3.42637 3.59238 5.35134 -0.006001 0.015211 -0.095247
3.36783 3.36098 12.56231 -0.038095 -0.000156 0.039725
1.25716 6.12920 8.94385 -0.105405 -0.205036 0.225603
3.70061 6.06168 7.17946 -0.042876 -0.001142 0.030543
3.25979 5.73787 14.50883 0.006462 -0.036249 -0.094465
1.10768 8.70983 3.42919 -0.002111 -0.006831 -0.052519
0.86185 8.51466 10.85531 0.475835 -0.291389 0.006012
3.50580 8.47334 5.34819 -0.025347 -0.028281 -0.098494
3.38649 8.15499 12.63907 -0.043602 0.017811 0.021372
6.08976 1.66641 9.05526 0.028880 -0.051691 -0.238274
8.47391 0.94253 7.21552 0.070299 -0.038964 -0.126982
7.93653 1.18599 14.44827 0.009122 0.015114 0.017346
5.81565 3.57445 3.47499 0.049946 -0.007603 -0.026876
5.84833 4.11701 10.79491 -0.259370 0.865114 -0.216823
8.25403 3.36542 5.37144 0.011758 0.064618 -0.102224
8.17746 3.44290 12.55434 -0.000506 -0.010097 0.004510
6.16166 6.59339 9.01815 -0.054067 -0.084843 0.091986
8.53625 5.87040 7.14229 0.064499 0.021259 0.010064
7.98704 6.38474 15.22006 -0.021687 -0.083439 -0.076655
5.88685 8.45173 3.45303 0.041364 0.001360 -0.014742
5.75108 8.99104 10.84739 0.389772 -0.646580 0.570850
8.35242 8.26439 5.29994 0.009199 0.011883 -0.125188
8.20949 8.34345 12.75532 0.012856 -0.012316 -0.023896
9.41161 3.76467 15.25241 0.012777 -0.042383 0.020700
5.29139 2.08146 15.17310 0.027026 0.043439 -0.027652
5.55647 4.97544 16.24926 0.284410 -0.024823 0.052587
0.69799 0.14651 2.41642 -0.012384 -0.017555 0.025244
0.79461 0.27824 10.26788 -0.097837 -0.030379 0.015804
2.93808 2.34424 6.28344 0.006493 0.003553 0.042244
2.91169 1.81084 12.92426 -0.035188 -0.004871 -0.018257
1.50512 2.61629 2.51596 0.002454 0.039332 0.015581
1.52236 2.69321 9.71735 -0.027665 -0.165907 -0.060745
4.07524 4.76882 6.27120 0.021837 -0.067741 -0.002114
3.51482 4.23999 13.93968 -0.037113 0.057857 -0.028418
4.53334 3.00847 4.30796 0.030245 -0.021659 0.017131
4.37021 3.65170 11.25589 -0.472585 -0.657960 1.164553
2.17067 4.24195 4.54961 -0.035365 0.019859 0.025394
1.94071 3.96776 12.02577 0.001601 -0.001075 -0.027143
2.60550 0.68284 8.34240 0.018529 -0.004902 -0.005721
1.46617 0.68041 14.92677 0.003964 -0.012201 -0.012866
0.13701 1.40821 7.86991 -0.029846 0.024501 -0.011059
8.73089 2.24544 15.43265 0.002206 0.015148 -0.007475
0.49536 5.06854 2.56549 -0.005789 -0.018993 0.028441
0.69133 5.13438 10.09884 -0.287908 0.162237 -0.471035
3.00486 7.23003 6.27931 -0.012390 0.047575 -0.002123
3.76300 6.71161 13.28374 -0.045901 -0.008318 -0.012851
1.61609 7.42942 2.49391 0.004138 0.005857 0.027412
1.40408 7.58213 9.65039 -0.052436 0.126308 -0.007789
4.11017 9.66701 6.28089 0.020496 -0.020850 0.031235
3.67045 9.20547 13.84683 -0.020015 0.008743 -0.016926
4.64460 7.88531 4.34328 0.010500 0.003636 0.039115
4.28641 8.47814 11.32577 0.167910 -0.092942 0.008238
2.27596 9.10900 4.49739 -0.010255 0.024499 0.040897
1.83496 8.37149 12.16513 0.019699 -0.042836 0.012324
2.70045 5.62431 8.39224 0.066426 0.017206 -0.065211
0.28041 6.25708 7.65577 -0.015384 0.060172 -0.078458
8.98069 5.22258 15.92477 -0.013880 -0.001676 0.003433
5.43753 9.62382 2.44379 0.011163 -0.012838 0.018617
5.60880 0.78033 10.33861 0.066554 -0.059118 0.255663
7.96584 1.89758 6.00423 -0.025100 0.020401 0.047681
7.65727 1.96108 13.02904 0.009206 0.014044 0.006941
6.33914 2.30596 2.53196 -0.011645 0.025649 0.011654
6.42018 3.16217 9.60558 0.082572 -0.052017 0.205744
8.56655 4.33340 6.63840 -0.011665 -0.086716 -0.026966
9.01198 4.16977 13.72261 0.042228 0.010901 0.009354
9.50238 3.20729 4.35038 0.047552 -0.033657 0.008954
9.22310 3.17975 11.40751 1.111699 -0.321642 -1.746122
6.98005 3.94776 4.55312 -0.039730 0.011512 0.020783
6.88375 4.24350 12.04840 0.000840 0.006561 0.000772
7.39455 0.94838 8.42524 -0.094672 0.026122 0.089891
6.50691 0.94397 15.23028 0.028161 -0.040552 -0.027688
4.95317 1.81032 7.91203 0.080967 0.017067 0.098494
3.82973 1.46166 15.49395 -0.023771 0.022059 -0.009791
5.40081 4.76328 2.47208 -0.006961 -0.004537 -0.002972
5.72889 5.64051 10.25825 -0.199704 0.058929 -0.328894
8.05086 6.77733 5.88571 -0.033410 0.038247 0.012049
8.22586 7.00061 13.70093 0.031948 0.000793 0.002514
6.37924 7.16884 2.51406 0.011040 0.019390 0.019622
6.31915 8.09314 9.62248 -0.009580 0.128904 -0.040373
8.66875 9.20291 6.59193 0.011913 -0.018693 0.028755
8.65026 9.53765 13.90491 0.019223 0.003310 -0.009844
9.59971 8.13111 4.27945 0.058944 -0.028244 0.026769
9.12757 8.07245 11.38136 -0.642475 0.491672 1.581985
7.08244 8.86113 4.48485 -0.048427 0.037794 0.007192
6.75989 8.82850 12.16101 0.020489 -0.010844 0.014846
7.56425 6.05952 8.42406 -0.026705 -0.006142 0.004808
6.55554 5.61055 15.12143 -0.010428 -0.039331 -0.058214
5.06937 6.63853 7.82524 0.014924 0.021844 -0.037557
4.12808 5.70379 15.92663 -0.111202 0.050799 -0.026396
5.56233 3.33886 16.15191 0.037815 0.044512 -0.071743
5.25785 2.54880 13.58734 -0.022513 -0.075823 -0.048919
8.06262 7.56050 16.35292 -0.015295 -0.024968 0.023037
1.18922 3.56501 15.77810 0.019947 -0.015681 -0.009081
1.76366 6.29619 14.83509 0.025950 -0.008566 0.013975
6.06828 5.29355 17.78261 -0.113233 0.128300 -0.177334
3.72958 6.62996 18.63893 -0.179239 0.121732 0.030618
1.00570 1.09031 2.51267 0.003438 -0.016390 -0.014639
1.94674 2.90037 1.69924 0.007673 -0.015765 -0.006810
0.93543 5.96285 2.56643 0.010656 0.011650 -0.013067
2.04724 7.67811 1.65985 0.000515 -0.016926 0.000183
5.77267 0.81621 2.53088 0.003037 -0.015571 -0.029117
6.71537 2.57148 1.67677 0.000266 -0.012483 0.001419
5.77530 5.68547 2.53725 0.013573 0.018715 -0.012612
6.76885 7.42156 1.66092 0.003791 -0.019831 0.002232
6.00473 2.18635 13.05943 -0.006851 -0.016098 -0.027914
0.78144 0.12086 14.51007 -0.008895 -0.004908 0.001039
7.48368 8.33598 16.27334 -0.017420 -0.006887 -0.014320
1.46484 2.62661 15.83012 0.001125 0.011328 -0.003316
1.26455 5.93895 15.59084 0.093046 -0.012505 0.097101
7.02739 5.22164 17.94357 -0.176365 0.061344 0.019805
4.57828 6.15483 18.72810 -0.012530 0.079106 0.030404
3.59147 6.63706 17.66997 -0.014439 -0.000890 0.253420
-----------------------------------------------------------------------------------
total drift: 0.053345 0.096297 0.022010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0997723315 eV
energy without entropy= -847.1113681794 energy(sigma->0) = -847.10363761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.963 0.487 2.072
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.110
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.943
29 0.624 0.958 0.476 2.058
30 0.629 0.979 0.495 2.103
31 0.624 0.968 0.488 2.080
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.006 4.225
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.972 0.006 4.215
95 1.233 2.991 0.005 4.230
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.242 2.964 0.010 4.216
100 1.240 2.961 0.010 4.211
101 1.249 2.936 0.015 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 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 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.155 0.006 0.000 0.161
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.31 16.11 363.56
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1050.788
User time (sec): 862.059
System time (sec): 188.728
Elapsed time (sec): 1052.328
Maximum memory used (kb): 942156.
Average memory used (kb): N/A
Minor page faults: 292459
Major page faults: 0
Voluntary context switches: 23358