./iterations/neb0_image02_iter44_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 10:20:54
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 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.68
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 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
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 0.347 0.837 0.540- 51 1.62 55 1.63 57 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 0.819 0.655 0.650- 92 1.63 97 1.64 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 1.65 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.214 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.694- 92 1.63 95 1.64 100 1.64 94 1.64
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 1.68
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 0.151 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 0.385 0.689 0.567- 14 1.62 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 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.861 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 0.921 0.536 0.680- 29 1.67 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 0.924 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 0.662- 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 0.843 0.718 0.585- 28 1.65 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 0.887 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 0.672 0.577 0.646- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.680- 31 1.64 10 1.67
95 0.569 0.343 0.690- 30 1.61 31 1.64
96 0.540 0.263 0.580- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.645 0.633- 114 0.97 10 1.63
100 0.624 0.541 0.760- 115 0.98 31 1.64
101 0.382 0.681 0.795- 117 0.97 116 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 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.128 0.610 0.665- 99 0.97
115 0.722 0.535 0.766- 100 0.98
116 0.469 0.631 0.799- 101 0.98
117 0.367 0.683 0.754- 101 0.97
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
0.301758720 0.087212940 0.608306800
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345484790 0.345215830 0.536434910
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334991560 0.588338020 0.619423790
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347204720 0.836927560 0.539598060
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814419100 0.121595940 0.616725730
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839069290 0.352990580 0.535873080
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819338580 0.655482960 0.649702030
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842317490 0.856308680 0.544344260
0.965745670 0.385978230 0.651051240
0.542697690 0.214112060 0.647814400
0.570899620 0.510646290 0.694293290
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299272040 0.185891640 0.551770020
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360672940 0.434922190 0.595112560
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199084080 0.407060020 0.513310780
0.267386660 0.070075480 0.356091680
0.150865720 0.069755960 0.637300230
0.014060210 0.144516440 0.335923740
0.896161750 0.230304100 0.658607840
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.384830390 0.688570690 0.566912040
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376751190 0.944677940 0.591092040
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188191880 0.860596480 0.519398140
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920941230 0.535770830 0.679758190
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785674910 0.200933690 0.556100920
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924438010 0.427974120 0.585801660
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706412980 0.435369430 0.514277840
0.758857240 0.097326340 0.359627710
0.667894110 0.097351070 0.650296540
0.508313220 0.185781620 0.337721450
0.392994400 0.149835340 0.661579890
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.843092380 0.718308580 0.584811630
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887414640 0.978595720 0.593580790
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693664240 0.905914510 0.519069800
0.776272950 0.621851440 0.359577360
0.671994060 0.577087700 0.646316990
0.520238550 0.681272050 0.334016810
0.423549980 0.585487180 0.680327550
0.569462960 0.342934160 0.689726920
0.539819630 0.262785180 0.580238840
0.827681870 0.776531570 0.698217980
0.121689210 0.366064600 0.673609980
0.180955450 0.644839150 0.632670100
0.623741020 0.540585540 0.759658050
0.381789920 0.680700060 0.794811640
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
0.615959000 0.224715920 0.557731280
0.080711770 0.012489070 0.619404570
0.767717880 0.855868650 0.694631930
0.150148890 0.269948850 0.675770500
0.127891660 0.610124640 0.664751960
0.722445900 0.534657870 0.766054840
0.468793930 0.631011040 0.799065400
0.366648070 0.683071880 0.753986090
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
0.30175872 0.08721294 0.60830680
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34548479 0.34521583 0.53643491
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33499156 0.58833802 0.61942379
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34720472 0.83692756 0.53959806
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81441910 0.12159594 0.61672573
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83906929 0.35299058 0.53587308
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81933858 0.65548296 0.64970203
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84231749 0.85630868 0.54434426
0.96574567 0.38597823 0.65105124
0.54269769 0.21411206 0.64781440
0.57089962 0.51064629 0.69429329
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29927204 0.18589164 0.55177002
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36067294 0.43492219 0.59511256
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19908408 0.40706002 0.51331078
0.26738666 0.07007548 0.35609168
0.15086572 0.06975596 0.63730023
0.01406021 0.14451644 0.33592374
0.89616175 0.23030410 0.65860784
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38483039 0.68857069 0.56691204
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37675119 0.94467794 0.59109204
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18819188 0.86059648 0.51939814
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92094123 0.53577083 0.67975819
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78567491 0.20093369 0.55610092
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92443801 0.42797412 0.58580166
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70641298 0.43536943 0.51427784
0.75885724 0.09732634 0.35962771
0.66789411 0.09735107 0.65029654
0.50831322 0.18578162 0.33772145
0.39299440 0.14983534 0.66157989
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84309238 0.71830858 0.58481163
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88741464 0.97859572 0.59358079
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69366424 0.90591451 0.51906980
0.77627295 0.62185144 0.35957736
0.67199406 0.57708770 0.64631699
0.52023855 0.68127205 0.33401681
0.42354998 0.58548718 0.68032755
0.56946296 0.34293416 0.68972692
0.53981963 0.26278518 0.58023884
0.82768187 0.77653157 0.69821798
0.12168921 0.36606460 0.67360998
0.18095545 0.64483915 0.63267010
0.62374102 0.54058554 0.75965805
0.38178992 0.68070006 0.79481164
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
0.61595900 0.22471592 0.55773128
0.08071177 0.01248907 0.61940457
0.76771788 0.85586865 0.69463193
0.15014889 0.26994885 0.67577050
0.12789166 0.61012464 0.66475196
0.72244590 0.53465787 0.76605484
0.46879393 0.63101104 0.79906540
0.36664807 0.68307188 0.75398609
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94043353 0.84983080 14.25121705
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36651435 3.36389352 12.56742541
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26426496 5.73295394 14.51166234
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38327390 8.15528996 12.64153068
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93596032 1.18486975 14.44845305
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17615966 3.43965317 12.55426304
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98389731 6.38723572 15.22101125
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20781116 8.34414580 12.75272313
9.41053485 3.76109539 15.25262011
5.28821995 2.08637643 15.17678846
5.56302859 4.97590086 16.26568102
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91620252 1.81138763 12.92669146
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51451254 4.23802099 13.94210662
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93993898 3.96652309 12.02568069
2.60550118 0.68283790 8.34240193
1.47008385 0.67972440 14.93046585
0.13700719 1.40821444 7.86991389
8.73248686 2.24415685 15.42965372
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.74991047 6.70965315 13.28143386
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67118416 9.20524414 13.84791516
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83380190 8.38592749 12.16829342
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97394605 5.22072241 15.92515735
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65586774 1.95796217 13.02815440
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00801979 4.17031678 13.72397383
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88351413 4.24237904 12.04833667
7.39454778 0.94837900 8.42524291
6.50817393 0.94861998 15.23493924
4.95316668 1.81031556 7.91203006
3.82946319 1.46004350 15.49928196
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.21536194 6.99942866 13.70077973
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64725222 9.53574985 13.90622080
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75928633 8.82752088 12.16060117
7.56425203 6.05951942 8.42406333
6.54812516 5.62332722 15.14170762
5.06937091 6.63853286 7.82523894
4.12720654 5.70517444 15.93849614
5.54902931 3.34166019 16.15870157
5.26017522 2.56066289 13.59364987
8.06519700 7.56677211 16.35762741
1.18577860 3.56705060 15.78111906
1.76328781 6.28351903 14.82199265
6.07793210 5.26763849 17.79702570
3.72028315 6.63295921 18.62059276
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
6.00210160 2.18970383 13.06634995
0.78648131 0.12169749 14.51121206
7.48088869 8.33985800 16.27361457
1.46309883 2.63046798 15.83173503
1.24621726 5.94524973 15.57359620
7.03974403 5.20987738 17.94688765
4.56807807 6.14877350 18.72024849
3.57273612 6.65607098 17.66414484
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 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) : 0.4233247E+04 (-0.2386522E+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 = 45936.57247055
-Hartree energ DENC = -76041.34975290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93796681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00495898
eigenvalues EBANDS = -1934.97825805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.24730180 eV
energy without entropy = 4233.24234282 energy(sigma->0) = 4233.24564881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663754E+04 (-0.4562729E+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 = 45936.57247055
-Hartree energ DENC = -76041.34975290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93796681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02119986
eigenvalues EBANDS = -6598.74855479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.50675406 eV
energy without entropy = -430.52795392 energy(sigma->0) = -430.51382068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128502E+03 (-0.5106461E+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 = 45936.57247055
-Hartree energ DENC = -76041.34975290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93796681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01239470
eigenvalues EBANDS = -7111.58996139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.35696581 eV
energy without entropy = -943.36936052 energy(sigma->0) = -943.36109738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219833E+02 (-0.1215304E+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 = 45936.57247055
-Hartree energ DENC = -76041.34975290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93796681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01229042
eigenvalues EBANDS = -7123.78819164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.55530036 eV
energy without entropy = -955.56759077 energy(sigma->0) = -955.55939716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4005553E+00 (-0.4000108E+00)
number of electron 559.9999721 magnetization
augmentation part 51.8900541 magnetization
Broyden mixing:
rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01
rms(prec ) = 0.84364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -76041.34975290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93796681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226556
eigenvalues EBANDS = -7124.18872205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.95585562 eV
energy without entropy = -955.96812118 energy(sigma->0) = -955.95994414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080718E+03 (-0.4708163E+02)
number of electron 559.9999770 magnetization
augmentation part 42.2482811 magnetization
Broyden mixing:
rms(total) = 0.37638E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37964E+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 = 45936.57247055
-Hartree energ DENC = -77344.82730299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90068762
PAW double counting = 45913.65191548 -45517.02323792
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.88739690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.88409735 eV
energy without entropy = -847.89569317 energy(sigma->0) = -847.88796262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4633569E+00 (-0.1442256E+01)
number of electron 559.9999771 magnetization
augmentation part 41.5689349 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77551.93133483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05942806
PAW double counting = 65580.70765221 -65183.75320052
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.80452273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.42074043 eV
energy without entropy = -847.43233627 energy(sigma->0) = -847.42460571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3331242E+00 (-0.9609086E-01)
number of electron 559.9999770 magnetization
augmentation part 41.7813895 magnetization
Broyden mixing:
rms(total) = 0.59282E+00 rms(broyden)= 0.59280E+00
rms(prec ) = 0.61005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0865 1.0865 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77647.74653818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02678812
PAW double counting = 75627.81637651 -75230.92208800
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.56339205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08761621 eV
energy without entropy = -847.09921206 energy(sigma->0) = -847.09148150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4527939E-01 (-0.4075017E-01)
number of electron 559.9999770 magnetization
augmentation part 41.7070634 magnetization
Broyden mixing:
rms(total) = 0.85516E-01 rms(broyden)= 0.85472E-01
rms(prec ) = 0.96000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.5214 1.0377 1.0377 1.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77770.52013800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92821743
PAW double counting = 83458.52624484 -83062.20529783
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5367.07260064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04233682 eV
energy without entropy = -847.05393267 energy(sigma->0) = -847.04620210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7128688E-02 (-0.7279102E-02)
number of electron 559.9999770 magnetization
augmentation part 41.6635988 magnetization
Broyden mixing:
rms(total) = 0.59453E-01 rms(broyden)= 0.59423E-01
rms(prec ) = 0.67552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.5541 1.6592 1.0267 1.0267 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77793.37679432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48708818
PAW double counting = 83028.53182464 -82632.17537296
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.81744844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04946551 eV
energy without entropy = -847.06106136 energy(sigma->0) = -847.05333079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1559912E-03 (-0.6691788E-03)
number of electron 559.9999770 magnetization
augmentation part 41.6772693 magnetization
Broyden mixing:
rms(total) = 0.33901E-01 rms(broyden)= 0.33898E-01
rms(prec ) = 0.42610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.5066 2.2296 1.0334 1.0334 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77803.61961610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58699365
PAW double counting = 82819.15171600 -82422.71498514
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.75496731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04962150 eV
energy without entropy = -847.06121735 energy(sigma->0) = -847.05348678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1625405E-02 (-0.6951640E-03)
number of electron 559.9999770 magnetization
augmentation part 41.6775514 magnetization
Broyden mixing:
rms(total) = 0.11845E-01 rms(broyden)= 0.11833E-01
rms(prec ) = 0.20879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
2.9436 2.5215 1.1458 1.1458 0.9026 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77820.05800960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72723036
PAW double counting = 82499.27795699 -82102.77653137
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.52313068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05124691 eV
energy without entropy = -847.06284275 energy(sigma->0) = -847.05511219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.3537137E-02 (-0.4393586E-03)
number of electron 559.9999770 magnetization
augmentation part 41.6827863 magnetization
Broyden mixing:
rms(total) = 0.13498E-01 rms(broyden)= 0.13492E-01
rms(prec ) = 0.17600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
3.1222 2.5419 1.1411 1.1411 1.1456 1.1456 0.8935 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77832.39290422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79619711
PAW double counting = 82395.97162704 -81999.42061655
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5306.31032482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05478404 eV
energy without entropy = -847.06637989 energy(sigma->0) = -847.05864933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4184816E-02 (-0.2941893E-03)
number of electron 559.9999770 magnetization
augmentation part 41.6825805 magnetization
Broyden mixing:
rms(total) = 0.94154E-02 rms(broyden)= 0.94070E-02
rms(prec ) = 0.12235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
3.4515 2.4726 2.0920 1.1321 1.1321 0.9036 1.0371 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77839.57917715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82087818
PAW double counting = 82445.14890258 -82048.59632937
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.15448050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05896886 eV
energy without entropy = -847.07056471 energy(sigma->0) = -847.06283414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4655225E-02 (-0.1127103E-03)
number of electron 559.9999770 magnetization
augmentation part 41.6801850 magnetization
Broyden mixing:
rms(total) = 0.33976E-02 rms(broyden)= 0.33915E-02
rms(prec ) = 0.53862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
4.7592 2.7550 2.4926 1.0892 1.0892 1.0735 1.0735 0.9058 0.9058 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77847.44209509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85528421
PAW double counting = 82536.44850533 -82139.90437550
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.32218042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06362408 eV
energy without entropy = -847.07521993 energy(sigma->0) = -847.06748937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2442946E-02 (-0.4317109E-04)
number of electron 559.9999770 magnetization
augmentation part 41.6790763 magnetization
Broyden mixing:
rms(total) = 0.36818E-02 rms(broyden)= 0.36804E-02
rms(prec ) = 0.43611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.3250 2.8312 2.4693 1.0420 1.0420 1.2523 1.0144 1.0144 1.0988 0.8620
0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77851.83568524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86033352
PAW double counting = 82559.77870392 -82163.23859207
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.93206455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06606703 eV
energy without entropy = -847.07766288 energy(sigma->0) = -847.06993231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1088606E-02 (-0.2116557E-04)
number of electron 559.9999770 magnetization
augmentation part 41.6791130 magnetization
Broyden mixing:
rms(total) = 0.25270E-02 rms(broyden)= 0.25252E-02
rms(prec ) = 0.29927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
5.6347 2.8229 2.4595 1.3807 1.2157 1.2157 1.0093 1.0093 1.0512 1.0512
0.8467 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77853.00149908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85519848
PAW double counting = 82543.80127101 -82147.26202994
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.76133350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06715564 eV
energy without entropy = -847.07875149 energy(sigma->0) = -847.07102092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6830700E-03 (-0.3039661E-05)
number of electron 559.9999770 magnetization
augmentation part 41.6794341 magnetization
Broyden mixing:
rms(total) = 0.13691E-02 rms(broyden)= 0.13688E-02
rms(prec ) = 0.17442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
6.7855 3.1782 2.4990 2.4990 0.9736 0.9736 1.1780 1.1780 1.0246 1.0246
0.9694 0.9694 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77853.66367977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85187748
PAW double counting = 82533.57563802 -82137.03670309
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.09620873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06783871 eV
energy without entropy = -847.07943456 energy(sigma->0) = -847.07170399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5600436E-03 (-0.4050513E-05)
number of electron 559.9999770 magnetization
augmentation part 41.6797698 magnetization
Broyden mixing:
rms(total) = 0.68919E-03 rms(broyden)= 0.68841E-03
rms(prec ) = 0.84824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
7.0788 3.4159 2.6150 2.4793 0.9909 0.9909 1.2045 1.2045 1.0242 1.0242
1.0973 1.0973 0.8656 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77854.37762490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84929318
PAW double counting = 82526.75329290 -82130.21511440
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.37948293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06839875 eV
energy without entropy = -847.07999460 energy(sigma->0) = -847.07226403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1055842E-03 (-0.3082040E-05)
number of electron 559.9999770 magnetization
augmentation part 41.6794966 magnetization
Broyden mixing:
rms(total) = 0.65967E-03 rms(broyden)= 0.65858E-03
rms(prec ) = 0.73799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
7.3311 3.5744 2.8143 2.4784 1.2402 1.2402 0.9846 0.9846 1.2235 0.9242
0.9242 1.0437 0.9791 0.8273 0.7071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77854.54776526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85203626
PAW double counting = 82528.18899272 -82131.65083116
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.21217429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06850433 eV
energy without entropy = -847.08010018 energy(sigma->0) = -847.07236962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3821859E-04 (-0.3391828E-06)
number of electron 559.9999770 magnetization
augmentation part 41.6796332 magnetization
Broyden mixing:
rms(total) = 0.58394E-03 rms(broyden)= 0.58390E-03
rms(prec ) = 0.63164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
7.4061 3.7762 2.8211 2.4492 1.7570 1.2080 1.2080 1.0524 1.0524 0.8604
0.8789 0.8789 0.9670 0.9670 0.9649 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77854.60404358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85193068
PAW double counting = 82527.43715780 -82130.89790777
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.15691707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06854255 eV
energy without entropy = -847.08013840 energy(sigma->0) = -847.07240784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2015718E-04 (-0.2056971E-06)
number of electron 559.9999770 magnetization
augmentation part 41.6796748 magnetization
Broyden mixing:
rms(total) = 0.27399E-03 rms(broyden)= 0.27389E-03
rms(prec ) = 0.30845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.7460 4.6517 2.9430 2.4988 2.2680 0.9911 0.9911 1.1803 1.1803 0.9894
0.9894 1.0210 1.0210 1.0802 1.0072 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77854.65180501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85246313
PAW double counting = 82529.78916613 -82133.24935025
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.11027410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06856271 eV
energy without entropy = -847.08015856 energy(sigma->0) = -847.07242799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8685725E-05 (-0.1689536E-06)
number of electron 559.9999770 magnetization
augmentation part 41.6796748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45936.57247055
-Hartree energ DENC = -77854.71410838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85323122
PAW double counting = 82530.33974958 -82133.79968870
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.04899250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06857140 eV
energy without entropy = -847.08016724 energy(sigma->0) = -847.07243668
--------------------------------------------------------------------------------------------------------
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 -90.3294 2 -90.3102 3 -90.2551 4 -89.9516 5 -90.0963
6 -90.2249 7 -90.4542 8 -90.1977 9 -90.2515 10 -90.2799
11 -89.9228 12 -90.4750 13 -90.2118 14 -90.3999 15 -90.4715
16 -90.2927 17 -91.2183 18 -89.9663 19 -90.4128 20 -90.1967
21 -90.5033 22 -90.2580 23 -90.1825 24 -90.7002 25 -89.9442
26 -90.6027 27 -90.1901 28 -91.2309 29 -90.8237 30 -90.6744
31 -90.5400 32 -75.4351 33 -76.3480 34 -76.1588 35 -76.0325
36 -76.4497 37 -76.1436 38 -76.1503 39 -76.0044 40 -76.0619
41 -76.2505 42 -76.0707 43 -75.7421 44 -76.2102 45 -76.3475
46 -76.2126 47 -76.7997 48 -75.4643 49 -75.9984 50 -76.1096
51 -76.2170 52 -76.4150 53 -76.2243 54 -76.1664 55 -76.2303
56 -76.0491 57 -76.3511 58 -76.0498 59 -76.3725 60 -76.1333
61 -76.0848 62 -76.5483 63 -75.4653 64 -76.5300 65 -76.1410
66 -76.9739 67 -76.5032 68 -76.4466 69 -76.1250 70 -76.6376
71 -76.0728 72 -76.4016 73 -76.0576 74 -76.5761 75 -76.2877
76 -76.8006 77 -76.3023 78 -76.4036 79 -75.4914 80 -76.1292
81 -76.0951 82 -76.5592 83 -76.4840 84 -76.2627 85 -76.1684
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91 -76.1930 92 -76.3415 93 -76.2014 94 -76.3509 95 -76.5909
96 -76.5937 97 -76.3226 98 -76.4202 99 -76.0578 100 -76.4385
101 -74.5665 102 -38.9228 103 -40.6573 104 -38.9583 105 -40.6072
106 -38.9381 107 -40.7070 108 -38.9664 109 -40.6843 110 -40.5185
111 -40.3576 112 -40.5645 113 -40.3110 114 -40.1586 115 -40.6568
116 -38.4797 117 -38.6998
E-fermi : -1.1159 XC(G=0): -6.1461 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -3.0033 2.00000
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270 -2.8526 2.00000
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280 -1.2843 2.00002
281 2.5244 -0.00000
282 3.1354 -0.00000
283 3.6197 -0.00000
284 4.0224 -0.00000
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286 4.4718 0.00000
287 4.5037 0.00000
288 4.5575 0.00000
289 4.6030 0.00000
290 4.8269 0.00000
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292 5.1151 0.00000
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299 5.4576 0.00000
300 5.4871 0.00000
301 5.5983 0.00000
302 5.6183 0.00000
303 5.7081 0.00000
304 5.7222 0.00000
305 5.8485 0.00000
306 5.9035 0.00000
307 5.9716 0.00000
308 6.0053 0.00000
309 6.0748 0.00000
310 6.1142 0.00000
311 6.1901 0.00000
312 6.2168 0.00000
313 6.2378 0.00000
314 6.2441 0.00000
315 6.3229 0.00000
316 6.3450 0.00000
317 6.3547 0.00000
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321 6.5381 0.00000
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336 6.9223 0.00000
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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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -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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0.018 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.975 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 0.666
------------------------ 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 57567.04244 57514.47397-69145.13247 -93.48719 437.81945 -171.90775
Hartree 67497.41821 67204.64919-56847.23158 -7.30468 469.25787 -112.95154
E(xc) -2610.96896 -2609.51404 -2611.10571 0.56292 -0.13851 -0.41465
Local ************************118088.00417 105.53486 -926.87563 253.09515
n-local -800.31111 -795.08275 -781.20976 -10.73079 -4.66587 0.47003
augment 335.31577 332.11226 329.79065 0.94984 1.70383 1.94495
Kinetic 10529.98756 10478.68147 10441.99727 12.58004 25.98927 27.42829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0046140 -24.1364630 -41.2902332 8.1050136 3.0904152 -2.3355191
in kB -12.9676726 -17.3840856 -29.7389451 5.8375683 2.2258457 -1.6821381
external PRESSURE = -20.0302345 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
-----------------------------------------------------------------------------------------------
0.473E+01 0.111E+02 0.733E+02 -.425E+01 -.103E+02 -.733E+02 -.452E+00 -.754E+00 -.266E-01 -.439E-04 -.119E-03 -.248E-03
0.237E+01 0.782E+01 0.231E+03 -.253E+01 -.761E+01 -.231E+03 0.808E-01 -.258E+00 -.301E+00 -.276E-05 -.408E-04 0.178E-03
0.456E+02 0.562E+02 -.457E+03 -.454E+02 -.573E+02 0.456E+03 -.131E+00 0.113E+01 0.215E+00 0.506E-04 -.269E-03 0.445E-03
0.244E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.538E-05 -.972E-05 0.128E-03
0.174E+02 -.617E+00 -.776E+02 -.146E+02 0.194E+01 0.782E+02 -.280E+01 -.793E+00 -.107E+01 -.899E-04 -.363E-04 -.421E-03
0.816E+01 0.273E+00 0.375E+03 -.799E+01 -.906E-01 -.375E+03 -.184E+00 -.167E+00 0.296E+00 -.363E-04 -.573E-04 0.400E-03
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0.901E+02 -.465E+02 0.892E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.212E-03 -.368E-03 0.511E-05
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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 -.200E-05 -.573E-04 -.364E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.155E-04 -.463E-04 -.666E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.247E-04 -.273E-04 -.853E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.176E-04 0.754E-04 -.152E-03
-.343E+02 0.377E+02 -.269E+02 0.401E+02 -.406E+02 0.225E+02 -.582E+01 0.287E+01 0.437E+01 0.186E-04 -.572E-04 -.293E-05
0.453E+02 0.547E+02 -.968E+02 -.512E+02 -.594E+02 0.935E+02 0.581E+01 0.466E+01 0.330E+01 -.124E-04 -.106E-03 0.627E-04
0.463E+02 -.763E+02 -.146E+03 -.511E+02 0.830E+02 0.146E+03 0.489E+01 -.666E+01 0.447E+00 -.828E-04 -.371E-04 0.151E-03
-.252E+02 0.752E+02 -.163E+03 0.277E+02 -.830E+02 0.164E+03 -.250E+01 0.778E+01 -.543E+00 0.418E-04 -.207E-04 0.266E-03
0.358E+02 -.106E+01 -.198E+03 -.403E+02 -.172E+01 0.204E+03 0.458E+01 0.273E+01 -.636E+01 0.340E-05 0.579E-04 0.324E-03
-.904E+02 0.484E+01 -.160E+03 0.983E+02 -.518E+01 0.162E+03 -.806E+01 0.411E+00 -.152E+01 -.569E-04 0.706E-04 0.155E-03
-.523E+02 0.234E+02 -.132E+03 0.590E+02 -.271E+02 0.133E+03 -.695E+01 0.394E+01 -.107E+01 -.138E-03 0.727E-04 0.140E-03
0.333E+02 -.282E+02 -.595E+02 -.348E+02 0.284E+02 0.509E+02 0.150E+01 -.314E+00 0.830E+01 -.660E-04 0.722E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.238E+02 0.103E+03 0.973E-12 0.309E-12 -.176E-11 0.137E+03 0.239E+02 -.103E+03 -.538E-03 0.102E-02 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.027463 0.085860 0.045733
3.64319 1.18663 7.19093 -0.076423 -0.052089 -0.088270
2.94043 0.84983 14.25122 0.008246 0.026057 0.043868
0.98016 3.85214 3.50165 -0.002638 -0.024380 -0.041038
0.91191 3.70066 10.83196 -0.013402 0.529895 -0.556125
3.42637 3.59238 5.35134 -0.006125 0.014228 -0.094341
3.36651 3.36389 12.56743 0.013890 -0.073879 -0.158962
1.25716 6.12920 8.94385 -0.103745 -0.219300 0.217583
3.70061 6.06168 7.17946 -0.040191 -0.001168 0.029847
3.26426 5.73295 14.51166 -0.016132 0.064152 0.081466
1.10768 8.70983 3.42919 -0.002202 -0.006609 -0.052101
0.86185 8.51466 10.85531 0.494366 -0.244305 0.019408
3.50580 8.47334 5.34819 -0.024930 -0.027238 -0.097908
3.38327 8.15529 12.64153 0.015751 0.065544 -0.087367
6.08976 1.66641 9.05526 0.026053 -0.048376 -0.234248
8.47391 0.94253 7.21552 0.070510 -0.037749 -0.125245
7.93596 1.18487 14.44845 -0.028754 0.001979 0.017213
5.81565 3.57445 3.47499 0.049727 -0.007897 -0.026301
5.84833 4.11701 10.79491 -0.282046 0.854209 -0.215500
8.25403 3.36542 5.37144 0.011339 0.063613 -0.101925
8.17616 3.43965 12.55426 0.019652 0.033097 0.008043
6.16166 6.59339 9.01815 -0.056999 -0.085068 0.095596
8.53625 5.87040 7.14229 0.060633 0.020131 0.009152
7.98390 6.38724 15.22101 0.032857 0.019357 0.073656
5.88685 8.45173 3.45303 0.041141 0.001421 -0.014257
5.75108 8.99104 10.84739 0.349085 -0.649308 0.558875
8.35242 8.26439 5.29994 0.008839 0.012545 -0.125021
8.20781 8.34415 12.75272 0.023326 -0.062972 0.071633
9.41053 3.76110 15.25262 -0.044045 0.101162 0.002687
5.28822 2.08638 15.17679 0.083786 -0.025783 0.011787
5.56303 4.97590 16.26568 -0.106922 -0.024493 -0.051530
0.69799 0.14651 2.41642 -0.012512 -0.017661 0.025169
0.79461 0.27824 10.26788 -0.108528 -0.026596 -0.001188
2.93808 2.34424 6.28344 0.006147 0.004181 0.041348
2.91620 1.81139 12.92669 -0.040607 0.006466 -0.019100
1.50512 2.61629 2.51596 0.002331 0.039265 0.015455
1.52236 2.69321 9.71735 -0.030473 -0.163253 -0.060682
4.07524 4.76882 6.27120 0.021267 -0.067356 -0.001978
3.51451 4.23802 13.94211 -0.008729 0.057713 0.028197
4.53334 3.00847 4.30796 0.030269 -0.021555 0.016788
4.37021 3.65170 11.25589 -0.520446 -0.661196 1.237310
2.17067 4.24195 4.54961 -0.035767 0.020016 0.025115
1.93994 3.96652 12.02568 0.024933 0.007602 0.014677
2.60550 0.68284 8.34240 0.018255 -0.005334 -0.006990
1.47008 0.67972 14.93047 -0.018276 -0.005410 -0.014066
0.13701 1.40821 7.86991 -0.031184 0.024824 -0.013308
8.73249 2.24416 15.42965 -0.001113 -0.023026 0.021276
0.49536 5.06854 2.56549 -0.005913 -0.018908 0.028295
0.69133 5.13438 10.09884 -0.286279 0.165011 -0.468388
3.00486 7.23003 6.27931 -0.013143 0.047182 -0.001750
3.74991 6.70965 13.28143 0.049406 -0.045837 0.000483
1.61609 7.42942 2.49391 0.004055 0.005671 0.027222
1.40408 7.58213 9.65039 -0.048381 0.132045 0.021760
4.11017 9.66701 6.28089 0.020152 -0.021880 0.030263
3.67118 9.20524 13.84792 0.007283 0.001007 -0.000465
4.64460 7.88531 4.34328 0.010376 0.003423 0.038903
4.28641 8.47814 11.32577 0.111027 -0.120493 0.087953
2.27596 9.10900 4.49739 -0.010674 0.024249 0.040621
1.83380 8.38593 12.16829 -0.010529 -0.086373 -0.027831
2.70045 5.62431 8.39224 0.062910 0.019139 -0.063260
0.28041 6.25708 7.65577 -0.012572 0.062276 -0.074707
8.97395 5.22072 15.92516 0.014826 -0.017731 -0.020256
5.43753 9.62382 2.44379 0.010982 -0.012946 0.018508
5.60880 0.78033 10.33861 0.071065 -0.059712 0.255295
7.96584 1.89758 6.00423 -0.025293 0.020758 0.047031
7.65587 1.95796 13.02815 0.010591 0.018187 0.004149
6.33914 2.30596 2.53196 -0.011810 0.025598 0.011572
6.42018 3.16217 9.60558 0.085171 -0.053829 0.200860
8.56655 4.33340 6.63840 -0.011176 -0.085754 -0.026552
9.00802 4.17032 13.72397 0.028445 -0.024863 -0.017863
9.50238 3.20729 4.35038 0.047543 -0.033534 0.008769
9.22310 3.17975 11.40751 1.101953 -0.325275 -1.728878
6.98005 3.94776 4.55312 -0.039879 0.011621 0.020681
6.88351 4.24238 12.04834 0.013891 0.005252 0.009182
7.39455 0.94838 8.42524 -0.093299 0.025067 0.088819
6.50817 0.94862 15.23494 -0.037408 -0.001558 -0.048449
4.95317 1.81032 7.91203 0.080150 0.016377 0.096745
3.82946 1.46004 15.49928 -0.020631 0.012813 -0.076017
5.40081 4.76328 2.47208 -0.007158 -0.004407 -0.003075
5.72889 5.64051 10.25825 -0.194901 0.063295 -0.330415
8.05086 6.77733 5.88571 -0.033066 0.037924 0.012358
8.21536 6.99943 13.70078 0.056739 0.042766 -0.036303
6.37924 7.16884 2.51406 0.010869 0.019270 0.019475
6.31915 8.09314 9.62248 -0.005030 0.128224 -0.042748
8.66875 9.20291 6.59193 0.011897 -0.019710 0.028343
8.64725 9.53575 13.90622 0.035330 -0.012387 -0.028909
9.59971 8.13111 4.27945 0.058859 -0.028442 0.026711
9.12757 8.07245 11.38136 -0.640710 0.475257 1.577660
7.08244 8.86113 4.48485 -0.048568 0.037597 0.007069
6.75929 8.82752 12.16060 -0.002470 0.009575 -0.000909
7.56425 6.05952 8.42406 -0.024479 -0.006082 0.003782
6.54813 5.62333 15.14171 0.065315 -0.035350 -0.200039
5.06937 6.63853 7.82524 0.013948 0.021590 -0.038508
4.12721 5.70517 15.93850 -0.050840 -0.016646 -0.150774
5.54903 3.34166 16.15870 0.097516 0.011410 -0.082988
5.26018 2.56066 13.59365 -0.029116 -0.091225 -0.035113
8.06520 7.56677 16.35763 -0.047823 -0.071636 -0.090820
1.18578 3.56705 15.78112 0.051237 0.012395 -0.002198
1.76329 6.28352 14.82199 -0.024877 0.050244 0.038157
6.07793 5.26764 17.79703 -0.079904 0.211201 -0.038561
3.72028 6.63296 18.62059 0.041589 0.048752 0.659608
1.00570 1.09031 2.51267 0.003268 -0.016451 -0.014557
1.94674 2.90037 1.69924 0.007490 -0.015858 -0.006686
0.93543 5.96285 2.56643 0.010457 0.011531 -0.012974
2.04724 7.67811 1.65985 0.000298 -0.016914 0.000380
5.77267 0.81621 2.53088 0.002900 -0.015580 -0.029047
6.71537 2.57148 1.67677 0.000138 -0.012558 0.001453
5.77530 5.68547 2.53725 0.013440 0.018610 -0.012517
6.76885 7.42156 1.66092 0.003699 -0.019870 0.002336
6.00210 2.18970 13.06635 0.018147 -0.029171 -0.059271
0.78648 0.12170 14.51121 -0.030378 -0.017491 -0.003356
7.48089 8.33986 16.27361 0.027039 -0.059175 -0.006312
1.46310 2.63047 15.83174 0.030421 -0.049612 0.006617
1.24622 5.94525 15.57360 0.126363 -0.042250 0.116856
7.03974 5.20988 17.94689 -0.171060 0.075254 0.040480
4.56808 6.14877 18.72025 -0.236503 0.203550 -0.090424
3.57274 6.65607 17.66414 0.009408 -0.055926 -0.231903
-----------------------------------------------------------------------------------
total drift: 0.071631 0.102791 0.017619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0685713962 eV
energy without entropy= -847.0801672448 energy(sigma->0) = -847.07243668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
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 2.071
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 0.978 0.510 2.109
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.954 0.478 2.052
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 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.029
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.943
29 0.624 0.959 0.477 2.060
30 0.629 0.978 0.495 2.102
31 0.625 0.970 0.491 2.086
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 2.979 0.006 4.221
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 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.005 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 2.962 0.006 4.204
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 2.987 0.005 4.226
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 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 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 2.948 0.006 4.195
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 2.996 0.007 4.244
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 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 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 2.974 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 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.237 2.967 0.006 4.210
95 1.233 2.993 0.005 4.232
96 1.244 2.986 0.010 4.240
97 1.243 2.953 0.011 4.207
98 1.245 2.960 0.011 4.216
99 1.241 2.966 0.010 4.218
100 1.239 2.964 0.010 4.213
101 1.248 2.941 0.015 4.204
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 0.154
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 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.153 0.006 0.000 0.159
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.33 16.12 363.57
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1074.019
User time (sec): 901.159
System time (sec): 172.860
Elapsed time (sec): 1075.258
Maximum memory used (kb): 943148.
Average memory used (kb): N/A
Minor page faults: 308289
Major page faults: 0
Voluntary context switches: 23432