./iterations/neb0_image05_iter3_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 2025.06.30 20:11:40
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.593 0.616- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.62 97 1.64 82 1.66 62 1.67
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.216 0.651- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.596 0.498 0.706- 100 1.51 95 1.59 92 1.60
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.62 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.925 0.540 0.678- 29 1.67 24 1.67
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.428 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.662- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.575 0.655- 31 1.60 24 1.62
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.405 0.604 0.677- 10 1.65
95 0.569 0.339 0.695- 31 1.59 30 1.61
96 0.542 0.269 0.584- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.166 0.646 0.626- 114 0.97 10 1.63
100 0.686 0.489 0.759- 115 0.91 31 1.51
101 0.438 0.639 0.783- 116 0.96
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.119 0.613 0.660- 99 0.97
115 0.771 0.518 0.769- 100 0.91
116 0.505 0.599 0.808- 101 0.96
117 0.351 0.698 0.731-
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.303556750 0.088603750 0.609028150
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343136600 0.347471100 0.536625790
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.322932550 0.593482980 0.615690670
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343204010 0.839846480 0.538922580
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813576730 0.121322700 0.616632120
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835863510 0.353039980 0.536023900
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816556260 0.656246320 0.651378540
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838705190 0.855581250 0.544823970
0.964731810 0.387131960 0.650920630
0.544354780 0.216344740 0.650580850
0.596385930 0.497542200 0.706486250
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302504410 0.187225140 0.552438460
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356850950 0.438375820 0.594969620
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195734440 0.406580930 0.513782750
0.264636230 0.071637870 0.356300840
0.151679530 0.071657480 0.637372250
0.011309780 0.146078830 0.336132900
0.896831660 0.229919890 0.658084690
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376929520 0.687997500 0.562343630
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374842830 0.944049040 0.591615410
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184383600 0.865038130 0.519600890
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925387210 0.539932800 0.678223660
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783445820 0.200367900 0.555999200
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920059060 0.428347490 0.586077660
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703437440 0.435900610 0.514542180
0.756106810 0.098888730 0.359836870
0.667874410 0.097574960 0.650961820
0.505562790 0.187344010 0.337930610
0.394361460 0.150369450 0.662445720
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832946590 0.718050700 0.585890760
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886264130 0.977955490 0.593534750
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690852150 0.907015750 0.519252890
0.773522520 0.623413830 0.359786520
0.671206730 0.575258040 0.655280910
0.517488120 0.682834440 0.334225970
0.405490100 0.604367790 0.676899060
0.569345240 0.339013390 0.695156990
0.541967050 0.269476350 0.583936970
0.829130470 0.779221640 0.698653920
0.120830960 0.366062710 0.673168720
0.165591590 0.646282910 0.625901300
0.686279880 0.489055080 0.759085810
0.438419800 0.639469410 0.783182920
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.614411810 0.228285080 0.560377100
0.081745450 0.014774460 0.619059260
0.768041940 0.857517590 0.694758160
0.148131250 0.269388520 0.674648410
0.118507120 0.613195850 0.659857640
0.771106950 0.518232760 0.769481790
0.505065070 0.599116590 0.808397430
0.350659200 0.697907000 0.730875080
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30355675 0.08860375 0.60902815
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34313660 0.34747110 0.53662579
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32293255 0.59348298 0.61569067
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34320401 0.83984648 0.53892258
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81357673 0.12132270 0.61663212
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83586351 0.35303998 0.53602390
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81655626 0.65624632 0.65137854
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83870519 0.85558125 0.54482397
0.96473181 0.38713196 0.65092063
0.54435478 0.21634474 0.65058085
0.59638593 0.49754220 0.70648625
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30250441 0.18722514 0.55243846
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35685095 0.43837582 0.59496962
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19573444 0.40658093 0.51378275
0.26463623 0.07163787 0.35630084
0.15167953 0.07165748 0.63737225
0.01130978 0.14607883 0.33613290
0.89683166 0.22991989 0.65808469
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37692952 0.68799750 0.56234363
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37484283 0.94404904 0.59161541
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18438360 0.86503813 0.51960089
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92538721 0.53993280 0.67822366
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78344582 0.20036790 0.55599920
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92005906 0.42834749 0.58607766
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70343744 0.43590061 0.51454218
0.75610681 0.09888873 0.35983687
0.66787441 0.09757496 0.65096182
0.50556279 0.18734401 0.33793061
0.39436146 0.15036945 0.66244572
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83294659 0.71805070 0.58589076
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88626413 0.97795549 0.59353475
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69085215 0.90701575 0.51925289
0.77352252 0.62341383 0.35978652
0.67120673 0.57525804 0.65528091
0.51748812 0.68283444 0.33422597
0.40549010 0.60436779 0.67689906
0.56934524 0.33901339 0.69515699
0.54196705 0.26947635 0.58393697
0.82913047 0.77922164 0.69865392
0.12083096 0.36606271 0.67316872
0.16559159 0.64628291 0.62590130
0.68627988 0.48905508 0.75908581
0.43841980 0.63946941 0.78318292
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61441181 0.22828508 0.56037710
0.08174545 0.01477446 0.61905926
0.76804194 0.85751759 0.69475816
0.14813125 0.26938852 0.67464841
0.11850712 0.61319585 0.65985764
0.77110695 0.51823276 0.76948179
0.50506507 0.59911659 0.80839743
0.35065920 0.69790700 0.73087508
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95795411 0.86338329 14.26811661
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34363283 3.38586959 12.57189729
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.14675811 5.78308807 14.42420400
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34428970 8.18373285 12.62570575
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92775200 1.18220721 14.44625999
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14492152 3.44013454 12.55779640
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95678550 6.39467414 15.26028799
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17261176 8.33705749 12.76396163
9.40065547 3.77233770 15.24956023
5.30436717 2.10813238 15.24159997
5.81137535 4.84821041 16.55133379
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94769977 1.82438168 12.94235146
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47726985 4.27167427 13.93875787
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90729902 3.96185469 12.03673786
2.57870011 0.69806233 8.34730206
1.47801388 0.69825342 14.93215311
0.11020612 1.42343886 7.87481402
8.73901468 2.24041298 15.41739753
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67292186 6.70406780 13.17440661
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65258849 9.19911594 13.86017651
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79669280 8.42920835 12.17304338
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01726910 5.26127798 15.88920687
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63414677 1.95244894 13.02577134
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96534990 4.17395501 13.73043987
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85451952 4.24755503 12.05452954
7.36774671 0.96360343 8.43014304
6.50798197 0.95080163 15.25052521
4.92636561 1.82553998 7.91693019
3.84278426 1.46524804 15.51956635
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11649812 6.99691580 13.72606124
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63604129 9.52951124 13.90514219
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73188442 8.83825171 12.16489055
7.53745096 6.07474385 8.42896346
6.54045316 5.60549842 15.35171147
5.04256984 6.65375729 7.83013907
3.95122529 5.88915314 15.85817457
5.54788221 3.30345496 16.28591551
5.28110036 2.62586379 13.68028847
8.07931262 7.59298501 16.36784047
1.17741554 3.56703219 15.77078136
1.61357744 6.29758749 14.66341537
6.68733076 4.76550920 17.78361945
4.27210283 6.23119456 18.34815883
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.98702529 2.22448287 13.12833538
0.79655382 0.14396707 14.50312224
7.48404644 8.35592580 16.27657185
1.44343830 2.62500794 15.80544706
1.15477130 5.97517659 15.45893364
7.51391288 5.04982585 18.02717314
4.92151566 5.83798377 18.93887630
3.41693546 6.80062914 17.12270749
--------------------------------------------------------------------------------------------------------
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 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) : 0.4230777E+04 (-0.2385935E+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 = 46006.32615761
-Hartree energ DENC = -76117.55999986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19776828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03185575
eigenvalues EBANDS = -1930.27895904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.77673915 eV
energy without entropy = 4230.74488340 energy(sigma->0) = 4230.76612057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4654872E+04 (-0.4556297E+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 = 46006.32615761
-Hartree energ DENC = -76117.55999986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19776828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01357723
eigenvalues EBANDS = -6585.13288285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.09546318 eV
energy without entropy = -424.10904040 energy(sigma->0) = -424.09998892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5144901E+03 (-0.5121095E+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 = 46006.32615761
-Hartree energ DENC = -76117.55999986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19776828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02520197
eigenvalues EBANDS = -7099.63464228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.58559787 eV
energy without entropy = -938.61079984 energy(sigma->0) = -938.59399852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1235626E+02 (-0.1231009E+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 = 46006.32615761
-Hartree energ DENC = -76117.55999986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19776828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02531488
eigenvalues EBANDS = -7111.99101293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.94185561 eV
energy without entropy = -950.96717048 energy(sigma->0) = -950.95029390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4010115E+00 (-0.4004957E+00)
number of electron 560.0000291 magnetization
augmentation part 51.9356307 magnetization
Broyden mixing:
rms(total) = 0.81638E+01 rms(broyden)= 0.81582E+01
rms(prec ) = 0.84790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -76117.55999986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19776828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02536371
eigenvalues EBANDS = -7112.39207326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.34286711 eV
energy without entropy = -951.36823082 energy(sigma->0) = -951.35132168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1094869E+03 (-0.4759995E+02)
number of electron 560.0000243 magnetization
augmentation part 42.1893105 magnetization
Broyden mixing:
rms(total) = 0.37846E+01 rms(broyden)= 0.37823E+01
rms(prec ) = 0.38177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
1.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77433.32111887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.39848956
PAW double counting = 45974.44832498 -45577.94466198
entropy T*S EENTRO = 0.01908035
eigenvalues EBANDS = -5747.49941137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.85596872 eV
energy without entropy = -841.87504907 energy(sigma->0) = -841.86232883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.5577110E+00 (-0.1470813E+01)
number of electron 560.0000242 magnetization
augmentation part 41.5655825 magnetization
Broyden mixing:
rms(total) = 0.14673E+01 rms(broyden)= 0.14670E+01
rms(prec ) = 0.14957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.2712 1.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77638.33796488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.99774976
PAW double counting = 65581.87460357 -65184.97834774
entropy T*S EENTRO = 0.01906699
eigenvalues EBANDS = -5552.91669401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29825770 eV
energy without entropy = -841.31732469 energy(sigma->0) = -841.30461336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3607960E+00 (-0.9893020E-01)
number of electron 560.0000242 magnetization
augmentation part 41.7359362 magnetization
Broyden mixing:
rms(total) = 0.60458E+00 rms(broyden)= 0.60455E+00
rms(prec ) = 0.62210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
1.0808 1.0808 2.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77739.94539232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.07038237
PAW double counting = 75726.01617130 -75329.25960023
entropy T*S EENTRO = 0.01525558
eigenvalues EBANDS = -5454.87760697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.93746166 eV
energy without entropy = -840.95271724 energy(sigma->0) = -840.94254686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4639200E-01 (-0.4334503E-01)
number of electron 560.0000242 magnetization
augmentation part 41.6917536 magnetization
Broyden mixing:
rms(total) = 0.92794E-01 rms(broyden)= 0.92739E-01
rms(prec ) = 0.10482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
2.5225 0.9207 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77861.98475260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.56638589
PAW double counting = 83457.55015809 -83061.29209535
entropy T*S EENTRO = 0.01411533
eigenvalues EBANDS = -5337.78820964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.89106967 eV
energy without entropy = -840.90518500 energy(sigma->0) = -840.89577478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7249858E-03 (-0.7566278E-02)
number of electron 560.0000242 magnetization
augmentation part 41.6463544 magnetization
Broyden mixing:
rms(total) = 0.65104E-01 rms(broyden)= 0.65070E-01
rms(prec ) = 0.74732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5489 1.6069 1.0201 1.0201 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77885.57223713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23978009
PAW double counting = 83316.01873630 -82919.76910804
entropy T*S EENTRO = 0.01341403
eigenvalues EBANDS = -5314.86425853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.89034468 eV
energy without entropy = -840.90375871 energy(sigma->0) = -840.89481602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.2138569E-02 (-0.1018863E-02)
number of electron 560.0000242 magnetization
augmentation part 41.6512497 magnetization
Broyden mixing:
rms(total) = 0.33205E-01 rms(broyden)= 0.33199E-01
rms(prec ) = 0.43568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
2.5766 2.1240 1.0584 1.0584 0.9921 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77901.09889706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.43702701
PAW double counting = 83020.79203713 -82624.45494142
entropy T*S EENTRO = 0.01346970
eigenvalues EBANDS = -5299.62023008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.88820611 eV
energy without entropy = -840.90167581 energy(sigma->0) = -840.89269601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1605617E-02 (-0.6590782E-03)
number of electron 560.0000242 magnetization
augmentation part 41.6529856 magnetization
Broyden mixing:
rms(total) = 0.12934E-01 rms(broyden)= 0.12924E-01
rms(prec ) = 0.23544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.9105 2.5432 1.1326 1.1326 0.9918 0.9918 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77918.25331916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58076692
PAW double counting = 82739.68595967 -82343.27826766
entropy T*S EENTRO = 0.01343738
eigenvalues EBANDS = -5282.67850625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.88660049 eV
energy without entropy = -840.90003787 energy(sigma->0) = -840.89107962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1450795E-02 (-0.4872843E-03)
number of electron 560.0000242 magnetization
augmentation part 41.6556559 magnetization
Broyden mixing:
rms(total) = 0.12358E-01 rms(broyden)= 0.12351E-01
rms(prec ) = 0.17558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.9337 2.5394 1.1245 1.1245 1.1734 1.1734 0.7741 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77934.04035375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66888160
PAW double counting = 82585.38670225 -82188.93160041
entropy T*S EENTRO = 0.01342391
eigenvalues EBANDS = -5267.02843349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.88805129 eV
energy without entropy = -840.90147520 energy(sigma->0) = -840.89252593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3224687E-02 (-0.2553832E-03)
number of electron 560.0000242 magnetization
augmentation part 41.6550082 magnetization
Broyden mixing:
rms(total) = 0.86851E-02 rms(broyden)= 0.86772E-02
rms(prec ) = 0.12504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
3.0826 2.5459 1.4863 1.0767 1.0767 1.0637 0.8290 0.8290 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77941.71802816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.69882867
PAW double counting = 82651.50077864 -82255.05264707
entropy T*S EENTRO = 0.01346896
eigenvalues EBANDS = -5259.37700562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.89127598 eV
energy without entropy = -840.90474494 energy(sigma->0) = -840.89576563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2829112E-02 (-0.5136797E-04)
number of electron 560.0000242 magnetization
augmentation part 41.6541255 magnetization
Broyden mixing:
rms(total) = 0.49395E-02 rms(broyden)= 0.49375E-02
rms(prec ) = 0.79254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
4.6269 2.7584 2.4697 1.0388 1.0388 1.0780 1.0780 0.7892 0.8820 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77948.08804522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72346874
PAW double counting = 82677.54828888 -82281.09871776
entropy T*S EENTRO = 0.01348268
eigenvalues EBANDS = -5253.03591102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.89410509 eV
energy without entropy = -840.90758777 energy(sigma->0) = -840.89859932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4313334E-02 (-0.9602271E-04)
number of electron 560.0000242 magnetization
augmentation part 41.6532154 magnetization
Broyden mixing:
rms(total) = 0.36324E-02 rms(broyden)= 0.36287E-02
rms(prec ) = 0.44806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
5.2338 2.6850 2.5061 1.0211 1.0211 1.1114 1.1114 1.0130 1.0130 0.7899
0.7899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77956.90944318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74490200
PAW double counting = 82737.20165205 -82340.75690869
entropy T*S EENTRO = 0.01353396
eigenvalues EBANDS = -5244.23548316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.89841842 eV
energy without entropy = -840.91195238 energy(sigma->0) = -840.90292974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1076734E-02 (-0.2822638E-04)
number of electron 560.0000242 magnetization
augmentation part 41.6529468 magnetization
Broyden mixing:
rms(total) = 0.24023E-02 rms(broyden)= 0.23998E-02
rms(prec ) = 0.30744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
5.6244 2.6800 2.4961 1.5783 1.0786 1.0786 1.0284 1.0284 1.0046 0.7721
0.7130 0.7130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77958.24226215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74677628
PAW double counting = 82726.55240724 -82330.10746763
entropy T*S EENTRO = 0.01353251
eigenvalues EBANDS = -5242.90581002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.89949516 eV
energy without entropy = -840.91302766 energy(sigma->0) = -840.90400599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9722152E-03 (-0.3792789E-05)
number of electron 560.0000242 magnetization
augmentation part 41.6530243 magnetization
Broyden mixing:
rms(total) = 0.15535E-02 rms(broyden)= 0.15531E-02
rms(prec ) = 0.20077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
6.5562 3.0038 2.5200 2.3291 0.9740 0.9740 1.0628 1.0628 1.0361 1.0361
0.8314 0.8272 0.8272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77959.07294352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74282693
PAW double counting = 82716.72105268 -82320.27598009
entropy T*S EENTRO = 0.01353739
eigenvalues EBANDS = -5242.07228937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.90046737 eV
energy without entropy = -840.91400476 energy(sigma->0) = -840.90497983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7530753E-03 (-0.4755723E-05)
number of electron 560.0000242 magnetization
augmentation part 41.6532846 magnetization
Broyden mixing:
rms(total) = 0.70762E-03 rms(broyden)= 0.70677E-03
rms(prec ) = 0.91079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
7.3261 3.4533 2.5993 2.4085 1.4149 1.0380 1.0380 1.0737 1.0737 0.9810
0.8328 0.8328 0.8295 0.8295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77959.84696809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73798825
PAW double counting = 82714.91525986 -82318.47012786
entropy T*S EENTRO = 0.01354235
eigenvalues EBANDS = -5241.29424357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.90122045 eV
energy without entropy = -840.91476280 energy(sigma->0) = -840.90573456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.1918046E-03 (-0.3806842E-05)
number of electron 560.0000242 magnetization
augmentation part 41.6533015 magnetization
Broyden mixing:
rms(total) = 0.66990E-03 rms(broyden)= 0.66862E-03
rms(prec ) = 0.74850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
7.4769 3.5856 2.6462 2.4365 1.2772 1.0100 1.0100 1.1175 1.1175 1.0279
1.0279 0.7823 0.7823 0.7508 0.7508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77960.00984919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73864998
PAW double counting = 82715.72504419 -82319.27980976
entropy T*S EENTRO = 0.01354534
eigenvalues EBANDS = -5241.13232142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.90141225 eV
energy without entropy = -840.91495759 energy(sigma->0) = -840.90592736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3650818E-04 (-0.4772929E-06)
number of electron 560.0000242 magnetization
augmentation part 41.6532750 magnetization
Broyden mixing:
rms(total) = 0.53715E-03 rms(broyden)= 0.53709E-03
rms(prec ) = 0.59108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7618
7.4550 3.6305 2.6265 2.3976 1.5284 1.0266 1.0266 1.1040 1.1040 1.0363
1.0363 0.8584 0.8584 0.8455 0.8273 0.8273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77960.03523421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73928528
PAW double counting = 82714.96645433 -82318.52089912
entropy T*S EENTRO = 0.01354588
eigenvalues EBANDS = -5241.10792954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.90144876 eV
energy without entropy = -840.91499464 energy(sigma->0) = -840.90596405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1977014E-04 (-0.2005211E-06)
number of electron 560.0000242 magnetization
augmentation part 41.6532685 magnetization
Broyden mixing:
rms(total) = 0.29424E-03 rms(broyden)= 0.29414E-03
rms(prec ) = 0.34191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
7.6950 4.4687 2.8207 2.5133 2.0639 1.0759 1.0759 1.2877 1.1101 1.1101
1.0646 1.0646 0.8405 0.8148 0.8148 0.8334 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77960.04062408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73959641
PAW double counting = 82715.30576069 -82318.86007789
entropy T*S EENTRO = 0.01354645
eigenvalues EBANDS = -5241.10299872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.90146853 eV
energy without entropy = -840.91501498 energy(sigma->0) = -840.90598401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2455983E-04 (-0.2310908E-06)
number of electron 560.0000242 magnetization
augmentation part 41.6532331 magnetization
Broyden mixing:
rms(total) = 0.11092E-03 rms(broyden)= 0.11069E-03
rms(prec ) = 0.13515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
7.8811 4.4833 2.7962 2.5408 2.1455 1.5959 1.1065 1.1065 1.0591 1.0591
1.0938 1.0938 0.8230 0.8230 0.8852 0.8852 0.8153 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77960.08230506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74071036
PAW double counting = 82714.78024220 -82318.33431999
entropy T*S EENTRO = 0.01354705
eigenvalues EBANDS = -5241.06269625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.90149309 eV
energy without entropy = -840.91504014 energy(sigma->0) = -840.90600877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2471381E-05 (-0.5593834E-07)
number of electron 560.0000242 magnetization
augmentation part 41.6532331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.32615761
-Hartree energ DENC = -77960.10312691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74087923
PAW double counting = 82715.08618176 -82318.64027326
entropy T*S EENTRO = 0.01354759
eigenvalues EBANDS = -5241.04203258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.90149556 eV
energy without entropy = -840.91504315 energy(sigma->0) = -840.90601142
--------------------------------------------------------------------------------------------------------
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 -90.2589 2 -90.2739 3 -90.1867 4 -89.9685 5 -90.0211
6 -90.2160 7 -90.2913 8 -90.1509 9 -90.2196 10 -89.5932
11 -89.9423 12 -90.3603 13 -90.2035 14 -90.1429 15 -90.4080
16 -90.2546 17 -91.1565 18 -89.9818 19 -90.3392 20 -90.1873
21 -90.4137 22 -90.1994 23 -90.1517 24 -90.7090 25 -89.9611
26 -90.5085 27 -90.1820 28 -91.1927 29 -90.7848 30 -90.6568
31 -90.9754 32 -75.4660 33 -76.2457 34 -76.1359 35 -75.9669
36 -76.4799 37 -76.0689 38 -76.1299 39 -75.6811 40 -76.0657
41 -76.1910 42 -76.0740 43 -75.6809 44 -76.1573 45 -76.2817
46 -76.1603 47 -76.7354 48 -75.4938 49 -75.9503 50 -76.0893
51 -75.9065 52 -76.4509 53 -76.1666 54 -76.1440 55 -76.1295
56 -76.0537 57 -76.2288 58 -76.0544 59 -76.2618 60 -76.0899
61 -76.0483 62 -76.5423 63 -75.4932 64 -76.4459 65 -76.1189
66 -76.8874 67 -76.5307 68 -76.3761 69 -76.1023 70 -76.5568
71 -76.0768 72 -76.3117 73 -76.0600 74 -76.5013 75 -76.2342
76 -76.7466 77 -76.2545 78 -76.3264 79 -75.5192 80 -76.0599
81 -76.0777 82 -76.5513 83 -76.5150 84 -76.1869 85 -76.1433
86 -76.9102 87 -76.0539 88 -76.4820 89 -76.0426 90 -76.4205
91 -76.1467 92 -76.5254 93 -76.1573 94 -75.3890 95 -76.8861
96 -76.4439 97 -76.3033 98 -76.2873 99 -75.7708 100 -76.8236
101 -73.6769 102 -38.9539 103 -40.6944 104 -38.9907 105 -40.6529
106 -38.9648 107 -40.7398 108 -38.9945 109 -40.7220 110 -40.4238
111 -40.2915 112 -40.5441 113 -40.1599 114 -39.9365 115 -41.9525
116 -38.6546 117 -38.1754
E-fermi : -0.3083 XC(G=0): -6.1569 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8317 2.00000
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260 -3.0370 2.00000
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265 -2.9515 2.00000
266 -2.8552 2.00000
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272 -2.6415 2.00000
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275 -2.5132 2.00000
276 -2.4417 2.00000
277 -2.4388 2.00000
278 -2.2635 2.00000
279 -0.7657 2.00569
280 -0.4740 1.99402
281 1.9408 -0.00000
282 2.5473 -0.00000
283 3.0420 -0.00000
284 3.1501 -0.00000
285 3.6891 -0.00000
286 4.3457 -0.00000
287 4.4204 -0.00000
288 4.4330 -0.00000
289 4.4705 -0.00000
290 4.6013 -0.00000
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294 5.1396 0.00000
295 5.2127 0.00000
296 5.2431 0.00000
297 5.3173 0.00000
298 5.3571 0.00000
299 5.4170 0.00000
300 5.4599 0.00000
301 5.4853 0.00000
302 5.5499 0.00000
303 5.7218 0.00000
304 5.7643 0.00000
305 5.7864 0.00000
306 5.8549 0.00000
307 5.9137 0.00000
308 5.9548 0.00000
309 6.0473 0.00000
310 6.0902 0.00000
311 6.1785 0.00000
312 6.2127 0.00000
313 6.2314 0.00000
314 6.2673 0.00000
315 6.3165 0.00000
316 6.3508 0.00000
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318 6.3796 0.00000
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331 6.8270 0.00000
332 6.8417 0.00000
333 6.8676 0.00000
334 6.8850 0.00000
335 6.9324 0.00000
336 6.9465 0.00000
337 6.9610 0.00000
338 7.0059 0.00000
339 7.0625 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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
19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.013 0.075 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.008 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.013 -0.008 0.059 6.441 0.021 -0.016 -2.147 -0.009
0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57524.71304 57611.00031-69129.57572 30.33448 325.79250 -118.88224
Hartree 67552.49280 67299.51146-56891.87050 38.28676 381.46071 -97.40405
E(xc) -2609.90788 -2608.36670 -2610.00919 0.59931 -0.19691 -0.24820
Local ************************118116.50974 -51.71902 -727.00984 192.54561
n-local -800.90523 -790.81310 -774.82221 -8.50357 -3.97755 1.30984
augment 335.77312 330.97008 329.53020 0.42419 1.46808 1.63608
Kinetic 10538.29842 10462.28932 10438.63922 5.40883 23.02679 24.28712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4138957 -25.0048146 -38.0012712 14.8309725 0.5637774 3.2441423
in kB -11.8219711 -18.0095086 -27.3700978 10.6818839 0.4060559 2.3365663
external PRESSURE = -19.0671925 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.606E+02 0.331E+02 -.946E+03 0.430E+02 -.522E+02 0.967E+03 0.169E+02 0.179E+02 -.175E+02 -.214E-03 -.637E-04 0.528E-03
0.111E+03 -.114E+03 -.732E+03 -.133E+03 0.125E+03 0.719E+03 0.211E+02 -.106E+02 0.105E+02 -.405E-03 -.430E-04 0.836E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.181E-04 -.417E-04 -.776E-06
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.162E-04 -.507E-04 -.749E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.328E-06 0.117E-04 0.643E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.120E-04 0.944E-04 -.966E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.147E-04 -.366E-04 0.361E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.652E-04 -.601E-04 -.511E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 0.174E-06 0.481E-05 0.105E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.563E-04 0.106E-03 -.592E-04
-.308E+02 0.387E+02 -.267E+02 0.364E+02 -.418E+02 0.220E+02 -.555E+01 0.312E+01 0.461E+01 -.232E-04 0.568E-05 0.296E-04
0.455E+02 0.541E+02 -.956E+02 -.513E+02 -.587E+02 0.923E+02 0.578E+01 0.462E+01 0.338E+01 -.287E-05 -.350E-04 -.456E-05
0.481E+02 -.755E+02 -.146E+03 -.531E+02 0.821E+02 0.145E+03 0.500E+01 -.661E+01 0.526E+00 -.120E-03 0.231E-04 0.457E-04
-.258E+02 0.749E+02 -.162E+03 0.283E+02 -.826E+02 0.162E+03 -.239E+01 0.778E+01 -.405E+00 0.463E-04 0.375E-04 0.139E-03
0.271E+02 -.319E+01 -.200E+03 -.312E+02 0.569E+00 0.206E+03 0.407E+01 0.261E+01 -.671E+01 0.308E-04 0.141E-04 0.113E-03
-.938E+02 -.266E+02 -.171E+03 0.107E+03 0.312E+02 0.175E+03 -.959E+01 -.314E+01 -.300E+01 0.113E-04 0.928E-05 0.567E-04
-.413E+02 0.211E+02 -.162E+03 0.471E+02 -.244E+02 0.168E+03 -.552E+01 0.345E+01 -.507E+01 -.832E-04 -.670E-05 0.209E-04
0.362E+02 -.460E+02 -.138E+03 -.336E+02 0.436E+02 0.138E+03 0.606E+00 -.635E+00 -.151E+00 -.162E-04 0.152E-04 0.160E-03
-----------------------------------------------------------------------------------------------
-.804E+02 -.739E+02 0.684E+02 0.320E-12 0.576E-12 0.136E-11 0.805E+02 0.740E+02 -.684E+02 -.552E-03 0.678E-03 0.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.000698 0.071956 0.116531
3.61639 1.20186 7.19583 -0.070166 -0.055065 -0.040567
2.95795 0.86338 14.26812 0.006048 -0.021371 -0.039136
0.95336 3.86737 3.50655 -0.007446 -0.025973 0.008797
0.88511 3.71588 10.83686 -0.084322 0.461875 -0.554589
3.39957 3.60760 5.35624 -0.010859 0.012681 -0.051629
3.34363 3.38587 12.57190 -0.038909 0.068055 0.066281
1.23036 6.14443 8.94875 -0.094810 -0.208104 0.244611
3.67381 6.07690 7.18436 -0.028944 0.000594 0.074059
3.14676 5.78309 14.42420 0.392425 -0.002406 0.528901
1.08088 8.72505 3.43409 0.004682 -0.011947 -0.010706
0.83505 8.52989 10.86021 0.334047 -0.128685 -0.020432
3.47900 8.48857 5.35309 -0.011710 -0.034461 -0.045868
3.34429 8.18373 12.62571 0.008764 -0.043484 0.074970
6.06295 1.68164 9.06016 0.026872 -0.050614 -0.179531
8.44711 0.95776 7.22042 0.076768 -0.023834 -0.076271
7.92775 1.18221 14.44626 -0.000895 -0.031474 -0.035724
5.78885 3.58967 3.47989 0.041308 -0.024922 0.018730
5.82152 4.13223 10.79981 -0.294727 0.836513 -0.201254
8.22723 3.38064 5.37634 0.024216 0.047794 -0.054090
8.14492 3.44013 12.55780 0.024532 0.000436 -0.050607
6.13485 6.60862 9.02305 -0.061421 -0.065284 0.137869
8.50944 5.88563 7.14719 0.061710 0.029013 0.049437
7.95679 6.39467 15.26029 0.396644 0.323171 -0.093202
5.86005 8.46696 3.45793 0.043272 -0.000899 0.029791
5.72428 9.00627 10.85230 0.302964 -0.669099 0.602649
8.32562 8.27961 5.30484 0.003742 0.011552 -0.077948
8.17261 8.33706 12.76396 0.024603 0.029679 -0.058373
9.40066 3.77234 15.24956 0.198497 -0.022935 -0.168288
5.30437 2.10813 15.24160 -0.273374 -0.517669 -0.361414
5.81138 4.84821 16.55133 -4.585267 2.291984 -2.086568
0.67119 0.16173 2.42132 -0.010524 -0.013079 0.005572
0.76780 0.29346 10.27278 -0.127510 0.020301 -0.092379
2.91128 2.35946 6.28834 0.003704 0.015967 0.019436
2.94770 1.82438 12.94235 0.013647 -0.048882 -0.029661
1.47831 2.63152 2.52086 0.007788 0.035377 -0.002979
1.49556 2.70844 9.72226 -0.028114 -0.161525 -0.096562
4.04844 4.78404 6.27610 0.023594 -0.081309 -0.023221
3.47727 4.27167 13.93876 0.010598 -0.125873 -0.116420
4.50654 3.02370 4.31286 0.035531 -0.021487 -0.004785
4.34341 3.66693 11.26079 -0.449236 -0.697429 1.245091
2.14386 4.25717 4.55451 -0.045917 0.021984 0.003523
1.90730 3.96185 12.03674 -0.029545 0.010891 -0.044972
2.57870 0.69806 8.34730 0.032916 -0.002965 -0.033369
1.47801 0.69825 14.93215 -0.042458 0.016784 0.029532
0.11021 1.42344 7.87481 -0.042746 0.024665 -0.042928
8.73901 2.24041 15.41740 -0.062225 0.080707 0.085035
0.46855 5.08377 2.57039 -0.005907 -0.010330 0.012384
0.66453 5.14960 10.10374 -0.262738 0.154297 -0.444020
2.97805 7.24526 6.28421 -0.015617 0.056840 -0.022506
3.67292 6.70407 13.17441 -0.020321 0.014896 -0.140067
1.58928 7.44464 2.49881 0.003124 -0.004273 0.006996
1.37728 7.59736 9.65529 -0.035442 0.114928 0.021747
4.08337 9.68223 6.28579 0.021471 -0.035360 0.006763
3.65259 9.19912 13.86018 0.007716 0.031425 -0.018353
4.61780 7.90053 4.34818 0.020075 0.003279 0.013564
4.25961 8.49336 11.33067 0.335606 0.157827 -0.316930
2.24916 9.12422 4.50229 -0.028670 0.026232 0.013177
1.79669 8.42921 12.17304 -0.052641 0.020296 -0.031521
2.67365 5.63953 8.39714 0.062609 0.021742 -0.081089
0.25361 6.27231 7.66067 -0.017928 0.061437 -0.086638
9.01727 5.26128 15.88921 -0.011438 -0.133009 0.264670
5.41072 9.63904 2.44869 0.008608 -0.012263 -0.000266
5.58200 0.79556 10.34351 0.091171 -0.039738 0.230040
7.93904 1.91280 6.00913 -0.028449 0.032432 0.023534
7.63415 1.95245 13.02577 0.028863 -0.002552 0.009700
6.31234 2.32119 2.53686 -0.014840 0.020072 -0.002817
6.39338 3.17739 9.61049 0.082930 -0.058603 0.176474
8.53974 4.34863 6.64330 -0.012651 -0.095406 -0.049935
8.96535 4.17396 13.73044 -0.042962 -0.016384 -0.060980
9.47558 3.22251 4.35528 0.059471 -0.028647 -0.015310
9.19630 3.19497 11.41241 1.094434 -0.319570 -1.755990
6.95325 3.96298 4.55802 -0.050579 0.014607 -0.000285
6.85452 4.24756 12.05453 0.007030 0.015842 0.007465
7.36775 0.96360 8.43014 -0.083281 0.024811 0.064846
6.50798 0.95080 15.25053 0.035546 0.026671 0.047961
4.92637 1.82554 7.91693 0.064705 0.014276 0.070473
3.84278 1.46525 15.51957 -0.042593 -0.039940 0.035007
5.37401 4.77851 2.47698 -0.005121 -0.000353 -0.022363
5.70209 5.65574 10.26315 -0.175488 0.053035 -0.337203
8.02405 6.79255 5.89061 -0.032980 0.045512 -0.010928
8.11650 6.99692 13.72606 -0.019775 0.008515 -0.079972
6.35244 7.18407 2.51896 0.011411 0.013807 0.001562
6.29235 8.10836 9.62738 -0.001824 0.111051 -0.069030
8.64195 9.21814 6.59683 0.008913 -0.034398 0.004079
8.63604 9.52951 13.90514 -0.006991 0.019875 0.018552
9.57290 8.14634 4.28435 0.067693 -0.025695 -0.000288
9.10077 8.08767 11.38626 -0.797660 0.307789 1.757917
7.05564 8.87635 4.48975 -0.065475 0.043896 -0.017475
6.73188 8.83825 12.16489 0.011243 -0.004074 0.002641
7.53745 6.07474 8.42896 -0.015696 -0.010646 -0.019633
6.54045 5.60550 15.35171 -0.038241 0.424279 -1.202333
5.04257 6.65376 7.83014 -0.002357 0.020329 -0.059733
3.95123 5.88915 15.85817 0.178777 0.786399 1.787078
5.54788 3.30345 16.28592 -0.650281 -0.904158 -0.387980
5.28110 2.62586 13.68029 0.024279 0.094890 -0.080272
8.07931 7.59299 16.36784 -0.003930 -0.001648 0.019565
1.17742 3.56703 15.77078 -0.018910 -0.010482 0.008118
1.61358 6.29759 14.66342 -0.128067 0.077302 -0.111509
6.68733 4.76551 17.78362 -0.745000 -1.204491 3.193213
4.27210 6.23119 18.34816 -1.282888 0.378932 -2.374996
0.97890 1.10553 2.51757 0.003065 -0.016392 -0.009886
1.91994 2.91559 1.70414 0.008107 -0.015202 0.000473
0.90863 5.97807 2.57133 0.010020 0.008686 -0.006834
2.02044 7.69333 1.66475 0.001396 -0.014582 0.011069
5.74587 0.83143 2.53578 0.003129 -0.015220 -0.024985
6.68857 2.58671 1.68167 0.000371 -0.011503 0.007452
5.74850 5.70069 2.54215 0.013209 0.017164 -0.007370
6.74205 7.43679 1.66582 0.004104 -0.018165 0.009300
5.98703 2.22448 13.12834 0.051752 -0.027657 -0.033216
0.79655 0.14397 14.50312 0.015829 -0.003864 -0.001443
7.48405 8.35593 16.27657 -0.011518 -0.002634 0.036458
1.44344 2.62501 15.80545 0.028220 -0.006645 0.006033
1.15477 5.97518 15.45893 0.001897 -0.012266 0.071764
7.51391 5.04983 18.02717 3.221869 1.452923 0.914831
4.92152 5.83798 18.93888 0.292389 0.207215 0.411039
3.41694 6.80063 17.12271 3.148781 -3.068565 -0.029129
-----------------------------------------------------------------------------------
total drift: 0.054118 0.034693 0.015921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -840.9014955600 eV
energy without entropy= -840.9150431526 energy(sigma->0) = -840.90601142
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.982 0.495 2.109
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.474 2.043
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.624 0.957 0.475 2.056
30 0.628 0.983 0.501 2.113
31 0.626 0.958 0.494 2.078
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.998 0.006 4.241
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 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 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 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.991 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.955 0.006 4.202
63 1.239 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 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.004 4.205
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 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 3.001 0.007 4.249
93 1.231 3.007 0.005 4.242
94 1.257 2.830 0.005 4.091
95 1.234 3.016 0.005 4.255
96 1.245 2.985 0.011 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.956 0.011 4.214
99 1.244 2.962 0.011 4.216
100 1.234 3.077 0.011 4.322
101 1.236 2.852 0.007 4.095
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
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 0.151 0.006 0.000 0.158
115 0.169 0.008 0.001 0.178
116 0.153 0.006 0.000 0.160
117 0.066 0.001 0.000 0.066
--------------------------------------------------
tot 108.08 239.29 16.15 363.53
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): 1072.338
User time (sec): 878.715
System time (sec): 193.623
Elapsed time (sec): 1072.612
Maximum memory used (kb): 944032.
Average memory used (kb): N/A
Minor page faults: 316945
Major page faults: 0
Voluntary context switches: 22645