./iterations/neb0_image02_iter34_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 06:53:20
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 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 51 1.63 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 0.121 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 0.656 0.650- 92 1.63 97 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.572 0.510 0.695- 92 1.63 95 1.63 100 1.64 94 1.66
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 0.360 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 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 1.68
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 0.383 0.688 0.566- 14 1.63 10 1.65
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 0.862 0.519- 12 1.64 14 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 0.920 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 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 0.098 0.650- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.64
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 0.842 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 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 1.68
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 0.671 0.579 0.647- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 31 1.66 10 1.66
95 0.568 0.344 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.180 0.643 0.632- 114 0.97 10 1.63
100 0.626 0.537 0.760- 115 0.97 31 1.64
101 0.380 0.682 0.795- 116 0.99 117 0.99
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 0.127 0.611 0.664- 99 0.97
115 0.725 0.534 0.767- 100 0.97
116 0.467 0.631 0.798- 101 0.99
117 0.365 0.685 0.754- 101 0.99
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
0.302174920 0.087521550 0.608516880
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345349420 0.345201140 0.536220860
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334896090 0.588536580 0.619565340
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346683550 0.837562400 0.539421300
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814068770 0.121339620 0.616743470
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839003970 0.352770860 0.535885350
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819022370 0.655917740 0.649952350
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842142790 0.855667770 0.544451180
0.965442100 0.386382660 0.651076930
0.542863290 0.214757870 0.648127120
0.571635210 0.510444360 0.695057120
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299457190 0.185974010 0.551858860
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360098780 0.435112300 0.595129830
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198973320 0.406967040 0.513300540
0.267386660 0.070075480 0.356091680
0.151223150 0.069588660 0.637471990
0.014060210 0.144516440 0.335923740
0.896491970 0.229927200 0.658540110
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.382700080 0.688100620 0.566367320
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376815780 0.944708220 0.591158350
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187643010 0.861879660 0.519448390
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919994520 0.535734340 0.679676640
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785530820 0.200689110 0.556098000
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924113140 0.427785930 0.585816260
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706383510 0.435318420 0.514327760
0.758857240 0.097326340 0.359627710
0.667515890 0.098109830 0.650411300
0.508313220 0.185781620 0.337721450
0.393207590 0.150079390 0.661609750
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.841722710 0.718260830 0.584908820
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887329210 0.978248900 0.593552290
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693587320 0.905890860 0.519092180
0.776272950 0.621851440 0.359577360
0.671327860 0.578579190 0.646993700
0.520238550 0.681272050 0.334016810
0.423029780 0.585938510 0.680441470
0.568191370 0.343538500 0.689885890
0.539996320 0.263467350 0.580667250
0.827559860 0.776713400 0.698132320
0.121610730 0.366392320 0.673747460
0.179698360 0.643455870 0.631739240
0.625704650 0.537435090 0.760457260
0.379615640 0.681838500 0.795283860
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
0.615568290 0.224987150 0.557987240
0.081142650 0.012448430 0.619441260
0.767557430 0.855769590 0.694588990
0.150130420 0.270090480 0.675853480
0.126602370 0.610695590 0.664104450
0.724534350 0.533684830 0.766766610
0.466943530 0.631121570 0.798279730
0.365148960 0.684538230 0.753539250
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
0.30217492 0.08752155 0.60851688
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34534942 0.34520114 0.53622086
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33489609 0.58853658 0.61956534
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34668355 0.83756240 0.53942130
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81406877 0.12133962 0.61674347
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83900397 0.35277086 0.53588535
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81902237 0.65591774 0.64995235
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84214279 0.85566777 0.54445118
0.96544210 0.38638266 0.65107693
0.54286329 0.21475787 0.64812712
0.57163521 0.51044436 0.69505712
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29945719 0.18597401 0.55185886
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36009878 0.43511230 0.59512983
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19897332 0.40696704 0.51330054
0.26738666 0.07007548 0.35609168
0.15122315 0.06958866 0.63747199
0.01406021 0.14451644 0.33592374
0.89649197 0.22992720 0.65854011
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38270008 0.68810062 0.56636732
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37681578 0.94470822 0.59115835
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18764301 0.86187966 0.51944839
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91999452 0.53573434 0.67967664
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78553082 0.20068911 0.55609800
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92411314 0.42778593 0.58581626
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70638351 0.43531842 0.51432776
0.75885724 0.09732634 0.35962771
0.66751589 0.09810983 0.65041130
0.50831322 0.18578162 0.33772145
0.39320759 0.15007939 0.66160975
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84172271 0.71826083 0.58490882
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88732921 0.97824890 0.59355229
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69358732 0.90589086 0.51909218
0.77627295 0.62185144 0.35957736
0.67132786 0.57857919 0.64699370
0.52023855 0.68127205 0.33401681
0.42302978 0.58593851 0.68044147
0.56819137 0.34353850 0.68988589
0.53999632 0.26346735 0.58066725
0.82755986 0.77671340 0.69813232
0.12161073 0.36639232 0.67374746
0.17969836 0.64345587 0.63173924
0.62570465 0.53743509 0.76045726
0.37961564 0.68183850 0.79528386
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
0.61556829 0.22498715 0.55798724
0.08114265 0.01244843 0.61944126
0.76755743 0.85576959 0.69458899
0.15013042 0.27009048 0.67585348
0.12660237 0.61069559 0.66410445
0.72453435 0.53368483 0.76676661
0.46694353 0.63112157 0.79827973
0.36514896 0.68453823 0.75353925
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94448912 0.85283799 14.25613874
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36519526 3.36375037 12.56241072
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26333467 5.73488877 14.51497852
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37819545 8.16147605 12.63738960
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93254660 1.18237209 14.44886866
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17552316 3.43751215 12.55455050
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98081606 6.39147235 15.22687567
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20610883 8.33790056 12.75522802
9.40757676 3.76503628 15.25322197
5.28983361 2.09266941 15.18411477
5.57019641 4.97393319 16.28357579
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91800669 1.81219027 12.92877278
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50891774 4.23987349 13.94251122
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93885970 3.96561707 12.02544079
2.60550118 0.68283790 8.34240193
1.47356677 0.67809417 14.93448979
0.13700719 1.40821444 7.86991389
8.73570463 2.24048421 15.42806696
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.72915204 6.70507263 13.26867234
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67181354 9.20553920 13.84946865
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82845354 8.39843121 12.16947066
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96472100 5.22036684 15.92324683
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65446368 1.95557891 13.02808599
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00485415 4.16848299 13.72431588
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88322696 4.24188199 12.04950618
7.39454778 0.94837900 8.42524291
6.50448844 0.95601358 15.23762780
4.95316668 1.81031556 7.91203006
3.83154058 1.46242160 15.49998151
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.20201544 6.99896337 13.70305666
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64641977 9.53237032 13.90555311
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75853679 8.82729042 12.16112548
7.56425203 6.05951942 8.42406333
6.54163349 5.63786077 15.15756137
5.06937091 6.63853286 7.82523894
4.12213755 5.70957234 15.94116502
5.53663853 3.34754908 16.16242587
5.26189694 2.56731017 13.60368652
8.06400809 7.56854392 16.35562059
1.18501387 3.57024401 15.78433989
1.75103832 6.27003990 14.80018476
6.09706634 5.23693950 17.81574934
3.69909627 6.64405253 18.63165578
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
5.99829440 2.19234679 13.07234650
0.79067995 0.12130149 14.51207162
7.47932522 8.33889273 16.27260859
1.46291885 2.63184807 15.83367906
1.23365401 5.95081325 15.55842654
7.06009456 5.20039576 17.96356277
4.55004718 6.14985054 18.70184206
3.55812831 6.67035957 17.65367642
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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) : 0.4232492E+04 (-0.2386445E+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 = 45885.16132252
-Hartree energ DENC = -75990.76455435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88302360
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00251219
eigenvalues EBANDS = -1934.84497008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.49222591 eV
energy without entropy = 4232.49473810 energy(sigma->0) = 4232.49306331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4664753E+04 (-0.4564151E+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 = 45885.16132252
-Hartree energ DENC = -75990.76455435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88302360
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01775206
eigenvalues EBANDS = -6599.61808569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.26062545 eV
energy without entropy = -432.27837752 energy(sigma->0) = -432.26654281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5111279E+03 (-0.5089478E+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 = 45885.16132252
-Hartree energ DENC = -75990.76455435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88302360
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165752
eigenvalues EBANDS = -7110.73987920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38851351 eV
energy without entropy = -943.40017103 energy(sigma->0) = -943.39239935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1212703E+02 (-0.1208217E+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 = 45885.16132252
-Hartree energ DENC = -75990.76455435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88302360
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164242
eigenvalues EBANDS = -7122.86689883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51554823 eV
energy without entropy = -955.52719065 energy(sigma->0) = -955.51942904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3974302E+00 (-0.3968918E+00)
number of electron 559.9999560 magnetization
augmentation part 51.8872561 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -75990.76455435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88302360
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164032
eigenvalues EBANDS = -7123.26432695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91297845 eV
energy without entropy = -955.92461877 energy(sigma->0) = -955.91685855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080668E+03 (-0.4708946E+02)
number of electron 559.9999633 magnetization
augmentation part 42.2452606 magnetization
Broyden mixing:
rms(total) = 0.37638E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37965E+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 = 45885.16132252
-Hartree energ DENC = -77294.79650426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84064482
PAW double counting = 45917.90267026 -45521.27127991
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.41178919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.84616896 eV
energy without entropy = -847.85776478 energy(sigma->0) = -847.85003423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4644290E+00 (-0.1439792E+01)
number of electron 559.9999636 magnetization
augmentation part 41.5664657 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77502.21976591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98769276
PAW double counting = 65587.73707525 -65190.77822026
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.99861119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38173999 eV
energy without entropy = -847.39333583 energy(sigma->0) = -847.38560527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3345906E+00 (-0.9597467E-01)
number of electron 559.9999635 magnetization
augmentation part 41.7785868 magnetization
Broyden mixing:
rms(total) = 0.59316E+00 rms(broyden)= 0.59315E+00
rms(prec ) = 0.61041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0864 1.0864 2.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77598.54099647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95701459
PAW double counting = 75633.29115621 -75236.39179544
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5482.25261765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04714941 eV
energy without entropy = -847.05874525 energy(sigma->0) = -847.05101469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4533599E-01 (-0.4107667E-01)
number of electron 559.9999635 magnetization
augmentation part 41.7047036 magnetization
Broyden mixing:
rms(total) = 0.85675E-01 rms(broyden)= 0.85630E-01
rms(prec ) = 0.96155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.5218 1.0366 1.0366 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77721.68557139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85080312
PAW double counting = 83469.14621440 -83072.82117974
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5364.38216916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00181342 eV
energy without entropy = -847.01340927 energy(sigma->0) = -847.00567870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7133125E-02 (-0.7291787E-02)
number of electron 559.9999636 magnetization
augmentation part 41.6615646 magnetization
Broyden mixing:
rms(total) = 0.59858E-01 rms(broyden)= 0.59828E-01
rms(prec ) = 0.67947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
2.5534 1.6462 1.0255 1.0255 0.6481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77744.51597214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40756414
PAW double counting = 83045.87534354 -82649.51518876
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5342.15078269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00894655 eV
energy without entropy = -847.02054239 energy(sigma->0) = -847.01281183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1111652E-03 (-0.6636284E-03)
number of electron 559.9999636 magnetization
augmentation part 41.6747600 magnetization
Broyden mixing:
rms(total) = 0.34083E-01 rms(broyden)= 0.34079E-01
rms(prec ) = 0.42786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.5055 2.2395 1.0304 1.0304 1.0123 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77754.89763286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51009645
PAW double counting = 82835.43776232 -82438.99704528
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5331.95232770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00905771 eV
energy without entropy = -847.02065356 energy(sigma->0) = -847.01292299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1532541E-02 (-0.6953768E-03)
number of electron 559.9999636 magnetization
augmentation part 41.6752398 magnetization
Broyden mixing:
rms(total) = 0.11756E-01 rms(broyden)= 0.11744E-01
rms(prec ) = 0.20805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
2.9553 2.5213 1.1472 1.1472 0.9058 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77771.60736859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65214389
PAW double counting = 82511.32477388 -82114.81727856
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5315.45295023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01059025 eV
energy without entropy = -847.02218610 energy(sigma->0) = -847.01445553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3499401E-02 (-0.4512784E-03)
number of electron 559.9999636 magnetization
augmentation part 41.6802233 magnetization
Broyden mixing:
rms(total) = 0.13436E-01 rms(broyden)= 0.13430E-01
rms(prec ) = 0.17497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.1321 2.5420 1.1376 1.1376 1.1514 1.1514 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77784.15698100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72364200
PAW double counting = 82409.13208806 -82012.57516516
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5303.02776291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01408965 eV
energy without entropy = -847.02568550 energy(sigma->0) = -847.01795494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4093451E-02 (-0.2912780E-03)
number of electron 559.9999636 magnetization
augmentation part 41.6800592 magnetization
Broyden mixing:
rms(total) = 0.94013E-02 rms(broyden)= 0.93929E-02
rms(prec ) = 0.12207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
3.4406 2.4753 2.0939 1.1530 1.1530 0.8938 1.0390 1.0216 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77791.27338151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74735701
PAW double counting = 82458.16866107 -82061.61078702
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5295.94012201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01818310 eV
energy without entropy = -847.02977895 energy(sigma->0) = -847.02204839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4727733E-02 (-0.1197836E-03)
number of electron 559.9999636 magnetization
augmentation part 41.6773592 magnetization
Broyden mixing:
rms(total) = 0.36006E-02 rms(broyden)= 0.35942E-02
rms(prec ) = 0.54713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
4.7887 2.7588 2.4916 1.0937 1.0937 1.0748 1.0748 0.9186 0.9186 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77799.33998442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78415046
PAW double counting = 82551.90685019 -82155.35862443
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5287.90539200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02291084 eV
energy without entropy = -847.03450668 energy(sigma->0) = -847.02677612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2328063E-02 (-0.4058854E-04)
number of electron 559.9999636 magnetization
augmentation part 41.6764730 magnetization
Broyden mixing:
rms(total) = 0.38125E-02 rms(broyden)= 0.38113E-02
rms(prec ) = 0.44721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
5.3151 2.8364 2.4695 1.0448 1.0448 1.2343 1.0212 1.0212 1.1170 0.8564
0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77803.61142518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78750198
PAW double counting = 82572.66359980 -82176.11859419
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.63641067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02523890 eV
energy without entropy = -847.03683475 energy(sigma->0) = -847.02910418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1032398E-02 (-0.2415893E-04)
number of electron 559.9999636 magnetization
augmentation part 41.6766993 magnetization
Broyden mixing:
rms(total) = 0.26645E-02 rms(broyden)= 0.26625E-02
rms(prec ) = 0.31284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
5.5972 2.8293 2.4599 1.2273 1.2273 1.0040 1.0040 1.3063 1.0532 1.0532
0.8474 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77804.68725819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78151995
PAW double counting = 82557.02610008 -82160.48170404
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.55501846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02627130 eV
energy without entropy = -847.03786714 energy(sigma->0) = -847.03013658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6766684E-03 (-0.3257033E-05)
number of electron 559.9999636 magnetization
augmentation part 41.6769506 magnetization
Broyden mixing:
rms(total) = 0.13917E-02 rms(broyden)= 0.13914E-02
rms(prec ) = 0.17779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
6.7455 3.1803 2.4946 2.4946 0.9641 0.9641 1.1722 1.1722 1.0387 1.0387
0.8629 0.9671 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77805.35656634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77915398
PAW double counting = 82546.84596651 -82150.30223123
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.88336024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02694797 eV
energy without entropy = -847.03854381 energy(sigma->0) = -847.03081325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5915553E-03 (-0.4144651E-05)
number of electron 559.9999636 magnetization
augmentation part 41.6772238 magnetization
Broyden mixing:
rms(total) = 0.71985E-03 rms(broyden)= 0.71908E-03
rms(prec ) = 0.87697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8495
7.0603 3.3910 2.5840 2.4984 0.9821 0.9821 1.2138 1.2138 1.0248 1.0248
1.0913 1.0913 0.8680 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77806.10879059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77662259
PAW double counting = 82539.26918838 -82142.72633919
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.12831008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02753952 eV
energy without entropy = -847.03913537 energy(sigma->0) = -847.03140480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1053532E-03 (-0.3110210E-05)
number of electron 559.9999636 magnetization
augmentation part 41.6770049 magnetization
Broyden mixing:
rms(total) = 0.65130E-03 rms(broyden)= 0.65015E-03
rms(prec ) = 0.73282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
7.3048 3.5265 2.8009 2.4827 1.2334 1.2334 0.9781 0.9781 1.1537 1.1115
0.9372 0.9372 0.9328 0.8584 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77806.27109761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77897901
PAW double counting = 82540.84905479 -82144.30592595
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.96874449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02764488 eV
energy without entropy = -847.03924072 energy(sigma->0) = -847.03151016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3913915E-04 (-0.3231475E-06)
number of electron 559.9999636 magnetization
augmentation part 41.6771364 magnetization
Broyden mixing:
rms(total) = 0.56811E-03 rms(broyden)= 0.56807E-03
rms(prec ) = 0.61846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8141
7.3848 3.7295 2.8034 2.4470 1.6430 1.1971 1.1971 0.9607 0.9607 1.0493
1.0493 0.8612 0.8827 0.8827 0.9885 0.9885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77806.32520614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77889700
PAW double counting = 82540.10688535 -82143.56268526
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.91566432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02768401 eV
energy without entropy = -847.03927986 energy(sigma->0) = -847.03154930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2163427E-04 (-0.2034202E-06)
number of electron 559.9999636 magnetization
augmentation part 41.6771812 magnetization
Broyden mixing:
rms(total) = 0.26455E-03 rms(broyden)= 0.26444E-03
rms(prec ) = 0.30215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
7.7774 4.6438 2.9331 2.4985 2.2189 0.9816 0.9816 1.1927 1.1927 0.9908
0.9908 1.0181 1.0181 1.0358 1.0358 0.8503 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77806.37064920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77936237
PAW double counting = 82542.44985012 -82145.90508613
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.87127216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02770565 eV
energy without entropy = -847.03930150 energy(sigma->0) = -847.03157093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1027108E-04 (-0.1608863E-06)
number of electron 559.9999636 magnetization
augmentation part 41.6771367 magnetization
Broyden mixing:
rms(total) = 0.11428E-03 rms(broyden)= 0.11410E-03
rms(prec ) = 0.13614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8927
7.7851 4.8667 2.8796 2.4902 2.4902 0.9829 0.9829 1.1010 1.1010 1.2742
1.2742 1.2623 0.9825 0.9825 1.0047 0.8626 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77806.43844722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78031130
PAW double counting = 82543.10709246 -82146.56204007
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.80472175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02771592 eV
energy without entropy = -847.03931177 energy(sigma->0) = -847.03158120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2709581E-05 (-0.6709798E-07)
number of electron 559.9999636 magnetization
augmentation part 41.6771367 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.16132252
-Hartree energ DENC = -77806.46720771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78059189
PAW double counting = 82543.49150969 -82146.94663425
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.77606761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02771863 eV
energy without entropy = -847.03931448 energy(sigma->0) = -847.03158391
--------------------------------------------------------------------------------------------------------
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 -90.3155 2 -90.3033 3 -90.2368 4 -89.9483 5 -90.0822
6 -90.2200 7 -90.4308 8 -90.1906 9 -90.2455 10 -90.2403
11 -89.9196 12 -90.4506 13 -90.2070 14 -90.3772 15 -90.4643
16 -90.2848 17 -91.2211 18 -89.9630 19 -90.4121 20 -90.1916
21 -90.4937 22 -90.2512 23 -90.1763 24 -90.7094 25 -89.9409
26 -90.5920 27 -90.1850 28 -91.2183 29 -90.8338 30 -90.6658
31 -90.6086 32 -75.4329 33 -76.3238 34 -76.1528 35 -76.0119
36 -76.4473 37 -76.1327 38 -76.1450 39 -75.9169 40 -76.0579
41 -76.2604 42 -76.0666 43 -75.7326 44 -76.2011 45 -76.3257
46 -76.2019 47 -76.7744 48 -75.4619 49 -75.9885 50 -76.1042
51 -76.1507 52 -76.4125 53 -76.2195 54 -76.1605 55 -76.2063
56 -76.0450 57 -76.3470 58 -76.0457 59 -76.3664 60 -76.1268
61 -76.0782 62 -76.5940 63 -75.4629 64 -76.5209 65 -76.1347
66 -76.9574 67 -76.5008 68 -76.4417 69 -76.1191 70 -76.6376
71 -76.0685 72 -76.3892 73 -76.0534 74 -76.5661 75 -76.2793
76 -76.8241 77 -76.2956 78 -76.4016 79 -75.4888 80 -76.1237
81 -76.0896 82 -76.5844 83 -76.4816 84 -76.2538 85 -76.1617
86 -76.9693 87 -76.0436 88 -76.5551 89 -76.0351 90 -76.5055
91 -76.1862 92 -76.3629 93 -76.1950 94 -76.3381 95 -76.6450
96 -76.5695 97 -76.3750 98 -76.3957 99 -76.0321 100 -76.4958
101 -74.6115 102 -38.9205 103 -40.6555 104 -38.9559 105 -40.6054
106 -38.9357 107 -40.7052 108 -38.9639 109 -40.6824 110 -40.5075
111 -40.3373 112 -40.6419 113 -40.2677 114 -40.1612 115 -40.7158
116 -38.4667 117 -38.4861
E-fermi : -1.1351 XC(G=0): -6.1470 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8989 2.00000
3 -21.8773 2.00000
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5 -21.6574 2.00000
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258 -3.1247 2.00000
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260 -3.0935 2.00000
261 -3.0802 2.00000
262 -3.0578 2.00000
263 -3.0332 2.00000
264 -3.0084 2.00000
265 -2.9957 2.00000
266 -2.9743 2.00000
267 -2.9666 2.00000
268 -2.9385 2.00000
269 -2.8718 2.00000
270 -2.8457 2.00000
271 -2.8099 2.00000
272 -2.7433 2.00000
273 -2.7057 2.00000
274 -2.6918 2.00000
275 -2.6597 2.00000
276 -2.5554 2.00000
277 -2.4981 2.00000
278 -2.4716 2.00000
279 -2.4202 2.00000
280 -1.3034 2.00002
281 2.5160 -0.00000
282 3.1370 -0.00000
283 3.6162 -0.00000
284 3.9922 -0.00000
285 4.3348 0.00000
286 4.4724 0.00000
287 4.5038 0.00000
288 4.5478 0.00000
289 4.6022 0.00000
290 4.8160 0.00000
291 4.8368 0.00000
292 5.0791 0.00000
293 5.1582 0.00000
294 5.1911 0.00000
295 5.2363 0.00000
296 5.2891 0.00000
297 5.3391 0.00000
298 5.3834 0.00000
299 5.4497 0.00000
300 5.4771 0.00000
301 5.5974 0.00000
302 5.6198 0.00000
303 5.7097 0.00000
304 5.7193 0.00000
305 5.8514 0.00000
306 5.9027 0.00000
307 5.9529 0.00000
308 6.0046 0.00000
309 6.0765 0.00000
310 6.1024 0.00000
311 6.1936 0.00000
312 6.2215 0.00000
313 6.2360 0.00000
314 6.2469 0.00000
315 6.3305 0.00000
316 6.3523 0.00000
317 6.3578 0.00000
318 6.4142 0.00000
319 6.4462 0.00000
320 6.5169 0.00000
321 6.5265 0.00000
322 6.5547 0.00000
323 6.5777 0.00000
324 6.5936 0.00000
325 6.6318 0.00000
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327 6.6612 0.00000
328 6.7510 0.00000
329 6.7652 0.00000
330 6.8019 0.00000
331 6.8151 0.00000
332 6.8339 0.00000
333 6.8548 0.00000
334 6.8788 0.00000
335 6.8973 0.00000
336 6.9227 0.00000
337 6.9733 0.00000
338 7.0109 0.00000
339 7.0402 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9690 2.00000
3 -21.8128 2.00000
4 -21.7573 2.00000
5 -21.7047 2.00000
6 -21.6118 2.00000
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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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.989 -0.000 0.000
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-0.004 -0.005 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.075 -0.082 -0.008 -0.033
-7.077 3.881 -0.118 -0.011 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.017 -0.011 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.075 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
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-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 57507.06328 57465.29027-69087.38079 -85.42117 432.94656 -170.78147
Hartree 67445.98678 67158.46966-56797.90813 -3.06792 464.27535 -110.83379
E(xc) -2610.89795 -2609.45385 -2611.03336 0.56248 -0.13371 -0.43487
Local ************************117981.09519 93.48349 -916.22334 248.70567
n-local -800.53848 -794.95029 -780.66363 -10.59109 -4.68289 0.71436
augment 335.35550 332.14558 329.73106 0.93816 1.67395 1.99160
Kinetic 10530.13597 10478.86643 10440.60439 12.56838 25.43118 28.21119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4305848 -23.8779044 -41.9580882 8.4723182 3.2871045 -2.4273015
in kB -13.2744746 -17.1978610 -30.2199621 6.1021164 2.3675095 -1.7482436
external PRESSURE = -20.2307659 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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0.111E+03 -.108E+03 -.705E+03 -.137E+03 0.125E+03 0.739E+03 0.269E+02 -.177E+02 -.344E+02 -.522E-03 0.388E-03 0.737E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.828E-05 -.205E-04 -.383E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.456E-05 -.210E-04 -.937E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.235E-04 0.148E-04 -.277E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.308E-05 0.294E-04 -.129E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.112E-05 -.264E-04 -.217E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.753E-05 -.312E-04 -.549E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.192E-04 -.390E-05 -.516E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.226E-05 0.415E-04 -.871E-04
-.341E+02 0.379E+02 -.267E+02 0.399E+02 -.408E+02 0.222E+02 -.579E+01 0.291E+01 0.442E+01 0.148E-04 -.372E-04 0.256E-04
0.455E+02 0.546E+02 -.966E+02 -.513E+02 -.593E+02 0.932E+02 0.580E+01 0.464E+01 0.332E+01 0.256E-04 -.330E-04 0.960E-04
0.466E+02 -.766E+02 -.146E+03 -.516E+02 0.833E+02 0.146E+03 0.494E+01 -.670E+01 0.447E+00 -.128E-05 -.720E-04 0.118E-03
-.251E+02 0.750E+02 -.163E+03 0.276E+02 -.827E+02 0.164E+03 -.249E+01 0.773E+01 -.528E+00 0.201E-04 0.114E-04 0.186E-03
0.357E+02 -.259E+01 -.198E+03 -.402E+02 -.564E-01 0.205E+03 0.460E+01 0.259E+01 -.645E+01 -.441E-05 0.422E-04 0.213E-03
-.905E+02 0.318E+01 -.160E+03 0.984E+02 -.334E+01 0.161E+03 -.808E+01 0.248E+00 -.151E+01 0.128E-05 0.505E-04 0.902E-04
-.518E+02 0.236E+02 -.129E+03 0.583E+02 -.273E+02 0.130E+03 -.681E+01 0.392E+01 -.796E+00 -.103E-03 0.591E-04 0.969E-04
0.318E+02 -.284E+02 -.616E+02 -.331E+02 0.287E+02 0.545E+02 0.130E+01 -.303E+00 0.772E+01 -.551E-04 0.615E-04 0.198E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.265E+02 0.102E+03 0.355E-12 0.213E-12 -.183E-11 0.138E+03 0.266E+02 -.102E+03 -.405E-03 0.597E-03 0.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.018166 0.075462 0.058815
3.64319 1.18663 7.19093 -0.078535 -0.052867 -0.084884
2.94449 0.85284 14.25614 -0.050412 -0.040018 -0.067780
0.98016 3.85214 3.50165 -0.002902 -0.024532 -0.038019
0.91191 3.70066 10.83196 -0.042172 0.523371 -0.576404
3.42637 3.59238 5.35134 -0.006416 0.013573 -0.091768
3.36520 3.36375 12.56241 0.008322 0.024719 0.110840
1.25716 6.12920 8.94385 -0.105689 -0.225099 0.220872
3.70061 6.06168 7.17946 -0.040333 -0.000946 0.031511
3.26333 5.73489 14.51498 -0.083472 -0.006298 -0.132991
1.10768 8.70983 3.42919 -0.002422 -0.006703 -0.048994
0.86185 8.51466 10.85531 0.417410 -0.196515 -0.020573
3.50580 8.47334 5.34819 -0.024884 -0.026728 -0.095258
3.37820 8.16148 12.63739 0.034002 -0.059772 0.060833
6.08976 1.66641 9.05526 0.028024 -0.054040 -0.233332
8.47391 0.94253 7.21552 0.073978 -0.036774 -0.120303
7.93255 1.18237 14.44887 0.070929 0.012332 -0.023038
5.81565 3.57445 3.47499 0.049626 -0.007820 -0.023457
5.84833 4.11701 10.79491 -0.257232 0.860378 -0.203509
8.25403 3.36542 5.37144 0.011322 0.062448 -0.098833
8.17552 3.43751 12.55455 0.004169 0.001402 -0.024141
6.16166 6.59339 9.01815 -0.055681 -0.081386 0.096162
8.53625 5.87040 7.14229 0.060686 0.020392 0.011294
7.98082 6.39147 15.22688 -0.002990 -0.060914 -0.083322
5.88685 8.45173 3.45303 0.041149 0.001435 -0.011327
5.75108 8.99104 10.84739 0.362776 -0.650427 0.573769
8.35242 8.26439 5.29994 0.008896 0.013054 -0.121554
8.20611 8.33790 12.75523 0.004953 0.097311 -0.073111
9.40758 3.76504 15.25322 0.063755 -0.102865 -0.010012
5.28983 2.09267 15.18411 -0.058051 -0.090466 -0.108093
5.57020 4.97393 16.28358 -0.425047 0.248891 -0.220219
0.69799 0.14651 2.41642 -0.012731 -0.017248 0.023634
0.79461 0.27824 10.26788 -0.113695 -0.010596 -0.033254
2.93808 2.34424 6.28344 0.006399 0.005398 0.039395
2.91801 1.81219 12.92877 -0.026249 -0.009762 -0.019803
1.50512 2.61629 2.51596 0.002345 0.038895 0.014085
1.52236 2.69321 9.71735 -0.028047 -0.161882 -0.065003
4.07524 4.76882 6.27120 0.021135 -0.067788 -0.003186
3.50892 4.23987 13.94251 0.033558 -0.024694 -0.060405
4.53334 3.00847 4.30796 0.030855 -0.021466 0.015151
4.37021 3.65170 11.25589 -0.494439 -0.666033 1.197476
2.17067 4.24195 4.54961 -0.036552 0.020165 0.023437
1.93886 3.96562 12.02544 0.003051 0.013450 -0.010528
2.60550 0.68284 8.34240 0.022590 -0.004757 -0.011183
1.47357 0.67809 14.93449 -0.014309 0.002308 -0.014695
0.13701 1.40821 7.86991 -0.034089 0.026316 -0.019343
8.73570 2.24048 15.42807 -0.013392 0.036515 0.016526
0.49536 5.06854 2.56549 -0.006161 -0.018488 0.026787
0.69133 5.13438 10.09884 -0.286300 0.168120 -0.472454
3.00486 7.23003 6.27931 -0.013209 0.047545 -0.003005
3.72915 6.70507 13.26867 0.119409 0.057193 0.042645
1.61609 7.42942 2.49391 0.004027 0.005271 0.025915
1.40408 7.58213 9.65039 -0.039235 0.131337 0.034834
4.11017 9.66701 6.28089 0.020239 -0.022812 0.028405
3.67181 9.20554 13.84947 0.003321 -0.003488 -0.023158
4.64460 7.88531 4.34328 0.010890 0.003368 0.037281
4.28641 8.47814 11.32577 0.106902 -0.098163 0.047644
2.27596 9.10900 4.49739 -0.011494 0.024202 0.038848
1.82845 8.39843 12.16947 0.054476 -0.098682 -0.000880
2.70045 5.62431 8.39224 0.063786 0.019390 -0.064793
0.28041 6.25708 7.65577 -0.012414 0.063159 -0.075493
8.96472 5.22037 15.92325 0.064877 0.003705 0.051452
5.43753 9.62382 2.44379 0.010748 -0.012557 0.016983
5.60880 0.78033 10.33861 0.069118 -0.056233 0.252536
7.96584 1.89758 6.00423 -0.026031 0.022046 0.044676
7.65446 1.95558 13.02809 0.009092 0.021904 0.001548
6.33914 2.30596 2.53196 -0.011754 0.025227 0.010206
6.42018 3.16217 9.60558 0.082608 -0.050465 0.204328
8.56655 4.33340 6.63840 -0.011427 -0.085896 -0.027946
9.00485 4.16848 13.72432 0.040734 0.009460 -0.004186
9.50238 3.20729 4.35038 0.048320 -0.033173 0.006912
9.22310 3.17975 11.40751 1.084968 -0.324792 -1.714937
6.98005 3.94776 4.55312 -0.040821 0.011804 0.018965
6.88323 4.24188 12.04951 -0.001736 0.000674 -0.012200
7.39455 0.94838 8.42524 -0.094698 0.025989 0.087375
6.50449 0.95601 15.23763 0.060265 -0.093231 -0.010264
4.95317 1.81032 7.91203 0.080026 0.017376 0.096010
3.83154 1.46242 15.49998 0.007258 0.026606 0.027027
5.40081 4.76328 2.47208 -0.007370 -0.004047 -0.004476
5.72889 5.64051 10.25825 -0.194559 0.056233 -0.327132
8.05086 6.77733 5.88571 -0.033262 0.038263 0.010954
8.20202 6.99896 13.70306 0.099725 -0.053606 0.017792
6.37924 7.16884 2.51406 0.010906 0.018881 0.018181
6.31915 8.09314 9.62248 -0.008053 0.125628 -0.044896
8.66875 9.20291 6.59193 0.011297 -0.021232 0.025758
8.64642 9.53237 13.90555 -0.009307 0.031524 0.023213
9.59971 8.13111 4.27945 0.059641 -0.028347 0.024836
9.12757 8.07245 11.38136 -0.682868 0.438207 1.621486
7.08244 8.86113 4.48485 -0.049607 0.037570 0.005174
6.75854 8.82729 12.16113 0.014638 -0.008560 -0.001377
7.56425 6.05952 8.42406 -0.024734 -0.006617 0.002665
6.54163 5.63786 15.15756 0.004003 -0.107671 -0.177101
5.06937 6.63853 7.82524 0.013109 0.020855 -0.039467
4.12214 5.70957 15.94117 0.259444 -0.119631 0.051940
5.53664 3.34755 16.16243 0.158485 -0.038139 0.002058
5.26190 2.56731 13.60369 -0.016389 -0.057595 -0.115194
8.06401 7.56854 16.35562 0.036534 0.002719 0.057523
1.18501 3.57024 15.78434 -0.025982 -0.036854 -0.014386
1.75104 6.27004 14.80018 -0.005357 0.107339 0.100398
6.09707 5.23694 17.81575 -0.195814 0.290024 -0.037073
3.69910 6.64405 18.63166 0.199782 -0.099635 -0.380436
1.00570 1.09031 2.51267 0.003176 -0.016495 -0.014360
1.94674 2.90037 1.69924 0.007472 -0.015801 -0.006321
0.93543 5.96285 2.56643 0.010355 0.011467 -0.012808
2.04724 7.67811 1.65985 0.000306 -0.016893 0.000699
5.77267 0.81621 2.53088 0.002779 -0.015638 -0.028865
6.71537 2.57148 1.67677 -0.000016 -0.012480 0.001837
5.77530 5.68547 2.53725 0.013310 0.018541 -0.012414
6.76885 7.42156 1.66092 0.003539 -0.019859 0.002678
5.99829 2.19235 13.07235 0.027879 -0.033568 -0.056157
0.79068 0.12130 14.51207 -0.020425 -0.005911 -0.002800
7.47933 8.33889 16.27261 -0.020532 0.024483 -0.003782
1.46292 2.63185 15.83368 -0.008666 0.028978 -0.003218
1.23365 5.95081 15.55843 0.125426 -0.061772 0.155950
7.06009 5.20040 17.96356 -0.177299 0.086573 0.014550
4.55005 6.14985 18.70184 -0.373054 0.296001 0.059975
3.55813 6.67036 17.65368 0.037346 -0.028748 0.648054
-----------------------------------------------------------------------------------
total drift: 0.083709 0.102762 0.037791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0277186291 eV
energy without entropy= -847.0393144761 energy(sigma->0) = -847.03158391
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.962 0.487 2.069
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.509 2.107
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 0.986 0.518 2.127
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 0.620 0.949 0.473 2.042
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 0.902 0.441 1.945
29 0.624 0.958 0.475 2.057
30 0.629 0.983 0.500 2.113
31 0.623 0.965 0.487 2.075
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.005 4.224
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 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 2.976 0.005 4.211
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 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.989 0.006 4.236
93 1.231 3.007 0.005 4.242
94 1.237 2.962 0.006 4.204
95 1.233 2.999 0.005 4.237
96 1.245 2.987 0.010 4.241
97 1.243 2.958 0.011 4.212
98 1.245 2.957 0.011 4.213
99 1.242 2.966 0.010 4.218
100 1.239 2.964 0.010 4.213
101 1.250 2.922 0.015 4.187
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.152 0.006 0.000 0.158
117 0.152 0.005 0.000 0.158
--------------------------------------------------
tot 108.12 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1086.385
User time (sec): 898.917
System time (sec): 187.469
Elapsed time (sec): 1088.166
Maximum memory used (kb): 942588.
Average memory used (kb): N/A
Minor page faults: 301501
Major page faults: 0
Voluntary context switches: 24378