iterations/neb0_image01_iter64_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 18:54:01
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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.693- 92 1.63 94 1.64 100 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.068 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.927 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.64 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.609 0.555 0.758- 115 0.97 31 1.64
101 0.364 0.694 0.800- 116 0.98 117 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.134 0.609 0.667- 99 0.97
115 0.703 0.541 0.770- 100 0.97
116 0.453 0.646 0.801- 101 0.98
117 0.346 0.694 0.759- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301886010 0.087641090 0.608296280
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345998740 0.344004480 0.535988010
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331682910 0.588647230 0.618317830
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347876560 0.837747580 0.539362580
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814934050 0.121303600 0.616686490
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840366520 0.353135840 0.535893570
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818257850 0.654323200 0.649421620
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843436700 0.855301980 0.544406510
0.965606620 0.385811950 0.651271970
0.543819520 0.215438750 0.647137920
0.566399990 0.514329650 0.692576120
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297003670 0.185612230 0.551481310
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360739560 0.435277670 0.594457720
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200307210 0.407318550 0.512964510
0.268303470 0.069554680 0.356021960
0.151407170 0.068411780 0.637489330
0.014977020 0.143995640 0.335854020
0.896881240 0.229516480 0.658734480
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384067160 0.688665010 0.566432030
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377612850 0.945393500 0.590898250
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188848600 0.858835480 0.519225230
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917473930 0.533791540 0.679902630
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786339760 0.201391360 0.556216560
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926935050 0.427091850 0.585669760
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707456760 0.435206850 0.514252460
0.759774050 0.096805540 0.359557990
0.667806010 0.097777850 0.649885430
0.509230030 0.185260820 0.337651730
0.393249160 0.152541900 0.661036230
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845412140 0.717673710 0.584736820
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888147110 0.978300840 0.593459720
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694696600 0.905283610 0.519021180
0.777189760 0.621330640 0.359507640
0.669452760 0.578876220 0.644585430
0.521155360 0.680751250 0.333947090
0.418295310 0.586666870 0.679156990
0.572928900 0.346088720 0.688143030
0.538452300 0.259011180 0.578916240
0.826577100 0.774856380 0.697902190
0.121796860 0.366709550 0.674109750
0.177414850 0.644088890 0.632787490
0.608505280 0.554536620 0.758185520
0.364078050 0.693571650 0.799862310
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.616106210 0.223126490 0.556549580
0.080884050 0.011335680 0.619663360
0.766977710 0.854287590 0.694372230
0.151089220 0.270771990 0.676552090
0.133957750 0.608868570 0.667252540
0.703236610 0.540566550 0.769750540
0.452708190 0.645638240 0.801241020
0.345822110 0.694072040 0.758619580
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)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30188601 0.08764109 0.60829628
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34599874 0.34400448 0.53598801
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33168291 0.58864723 0.61831783
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34787656 0.83774758 0.53936258
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81493405 0.12130360 0.61668649
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84036652 0.35313584 0.53589357
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81825785 0.65432320 0.64942162
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84343670 0.85530198 0.54440651
0.96560662 0.38581195 0.65127197
0.54381952 0.21543875 0.64713792
0.56639999 0.51432965 0.69257612
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29700367 0.18561223 0.55148131
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36073956 0.43527767 0.59445772
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030721 0.40731855 0.51296451
0.26830347 0.06955468 0.35602196
0.15140717 0.06841178 0.63748933
0.01497702 0.14399564 0.33585402
0.89688124 0.22951648 0.65873448
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38406716 0.68866501 0.56643203
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37761285 0.94539350 0.59089825
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18884860 0.85883548 0.51922523
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91747393 0.53379154 0.67990263
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78633976 0.20139136 0.55621656
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92693505 0.42709185 0.58566976
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70745676 0.43520685 0.51425246
0.75977405 0.09680554 0.35955799
0.66780601 0.09777785 0.64988543
0.50923003 0.18526082 0.33765173
0.39324916 0.15254190 0.66103623
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84541214 0.71767371 0.58473682
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88814711 0.97830084 0.59345972
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69469660 0.90528361 0.51902118
0.77718976 0.62133064 0.35950764
0.66945276 0.57887622 0.64458543
0.52115536 0.68075125 0.33394709
0.41829531 0.58666687 0.67915699
0.57292890 0.34608872 0.68814303
0.53845230 0.25901118 0.57891624
0.82657710 0.77485638 0.69790219
0.12179686 0.36670955 0.67410975
0.17741485 0.64408889 0.63278749
0.60850528 0.55453662 0.75818552
0.36407805 0.69357165 0.79986231
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61610621 0.22312649 0.55654958
0.08088405 0.01133568 0.61966336
0.76697771 0.85428759 0.69437223
0.15108922 0.27077199 0.67655209
0.13395775 0.60886857 0.66725254
0.70323661 0.54056655 0.76975054
0.45270819 0.64563824 0.80124102
0.34582211 0.69407204 0.75861958
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94167388 0.85400283 14.25097059
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37152244 3.35208973 12.55695558
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23202441 5.73596698 14.48575226
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38982052 8.16328050 12.63601393
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94097816 1.18202110 14.44753375
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18880029 3.44106863 12.55474307
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97336633 6.37593464 15.21444190
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21871710 8.33433619 12.75418151
9.40917990 3.75947510 15.25779131
5.29915143 2.09930412 15.16094011
5.51918275 5.01179270 16.22545172
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89409880 1.80866497 12.91992766
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51516171 4.24148491 13.92676524
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95185755 3.96904229 12.01756839
2.61443487 0.67776306 8.34076855
1.47535991 0.66662628 14.93489603
0.14594088 1.40313959 7.86828051
8.73949780 2.23648203 15.43262060
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74247331 6.71057223 13.27018834
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67958045 9.21221679 13.84337511
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84020119 8.36876774 12.16424254
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94015957 5.20143558 15.92854125
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66234625 1.96242186 13.03086358
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03235175 4.16171966 13.72088372
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89368506 4.24079481 12.04774207
7.40348147 0.94330416 8.42360953
6.50731546 0.95277866 15.22530789
4.96210037 1.80524071 7.91039668
3.83194565 1.48641709 15.48654526
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23796642 6.99324229 13.69902710
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65438965 9.53287644 13.90338441
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76934597 8.82137319 12.15946212
7.57318572 6.05444458 8.42242995
6.52336192 5.64075513 15.10114119
5.07830460 6.63345802 7.82360556
4.07600336 5.71666971 15.91107263
5.58280254 3.37239924 16.12159470
5.24685152 2.52388782 13.56266442
8.05443177 7.55044852 16.35022918
1.18682758 3.57333520 15.79282751
1.72878707 6.27620825 14.82474282
5.92947017 5.40358228 17.76252774
3.54769302 6.75838410 18.73891824
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00353606 2.17421592 13.03866546
0.78816007 0.11045849 14.51727491
7.47367624 8.32445165 16.26753041
1.47226171 2.63848892 15.85004587
1.30532718 5.93301018 15.63217899
6.85256256 5.26745344 18.03346933
4.41133347 6.29130561 18.77121822
3.36980130 6.76326006 17.77269676
--------------------------------------------------------------------------------------------------------
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 426165. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12099. 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 1358
Maximum index for augmentation-charges 1352 (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) : 0.4231879E+04 (-0.2386355E+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 = 45962.59382442
-Hartree energ DENC = -76068.05607846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81834668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00772733
eigenvalues EBANDS = -1935.52946368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.87881803 eV
energy without entropy = 4231.88654537 energy(sigma->0) = 4231.88139381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662487E+04 (-0.4559538E+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 = 45962.59382442
-Hartree energ DENC = -76068.05607846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81834668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02193467
eigenvalues EBANDS = -6598.04611966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.60817594 eV
energy without entropy = -430.63011062 energy(sigma->0) = -430.61548750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128594E+03 (-0.5106391E+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 = 45962.59382442
-Hartree energ DENC = -76068.05607846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81834668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01177427
eigenvalues EBANDS = -7110.89540462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46762130 eV
energy without entropy = -943.47939558 energy(sigma->0) = -943.47154606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1222006E+02 (-0.1217523E+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 = 45962.59382442
-Hartree energ DENC = -76068.05607846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81834668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174358
eigenvalues EBANDS = -7123.11543640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68768378 eV
energy without entropy = -955.69942736 energy(sigma->0) = -955.69159831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3955304E+00 (-0.3950022E+00)
number of electron 559.9999921 magnetization
augmentation part 51.8826810 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -76068.05607846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81834668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173748
eigenvalues EBANDS = -7123.51096076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.08321423 eV
energy without entropy = -956.09495171 energy(sigma->0) = -956.08712672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080328E+03 (-0.4709020E+02)
number of electron 559.9999933 magnetization
augmentation part 42.2391167 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37962E+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 = 45962.59382442
-Hartree energ DENC = -77373.06852839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78301956
PAW double counting = 45918.55931996 -45521.92214338
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.72466490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05040592 eV
energy without entropy = -848.06200174 energy(sigma->0) = -848.05427119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4638897E+00 (-0.1438749E+01)
number of electron 559.9999933 magnetization
augmentation part 41.5607871 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77581.31783848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93426662
PAW double counting = 65584.80276599 -65187.83114681
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.49715478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58651621 eV
energy without entropy = -847.59811205 energy(sigma->0) = -847.59038149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3374591E+00 (-0.9604779E-01)
number of electron 559.9999934 magnetization
augmentation part 41.7743468 magnetization
Broyden mixing:
rms(total) = 0.59243E+00 rms(broyden)= 0.59241E+00
rms(prec ) = 0.60972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0863 1.0863 2.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77678.55473808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91350964
PAW double counting = 75645.94219775 -75249.02476154
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.84785613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24905710 eV
energy without entropy = -847.26065294 energy(sigma->0) = -847.25292238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4621174E-01 (-0.4113578E-01)
number of electron 559.9999934 magnetization
augmentation part 41.6993749 magnetization
Broyden mixing:
rms(total) = 0.85638E-01 rms(broyden)= 0.85594E-01
rms(prec ) = 0.96231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.5225 1.0367 1.0367 1.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77802.74697074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82329274
PAW double counting = 83482.85063150 -83086.50615963
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.94623049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20284536 eV
energy without entropy = -847.21444120 energy(sigma->0) = -847.20671064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6472053E-02 (-0.7017612E-02)
number of electron 559.9999934 magnetization
augmentation part 41.6567388 magnetization
Broyden mixing:
rms(total) = 0.59088E-01 rms(broyden)= 0.59060E-01
rms(prec ) = 0.67359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.5555 1.6608 1.0259 1.0259 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77825.91905377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37755472
PAW double counting = 83054.01999961 -82657.63926151
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.37114771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20931741 eV
energy without entropy = -847.22091325 energy(sigma->0) = -847.21318269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1607523E-03 (-0.6434566E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6699667 magnetization
Broyden mixing:
rms(total) = 0.33149E-01 rms(broyden)= 0.33146E-01
rms(prec ) = 0.42076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.5001 2.2733 1.0290 1.0290 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77836.76419241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48271259
PAW double counting = 82838.54298742 -82442.08013715
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.71311837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20915666 eV
energy without entropy = -847.22075250 energy(sigma->0) = -847.21302194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1483380E-02 (-0.7038028E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6706047 magnetization
Broyden mixing:
rms(total) = 0.11660E-01 rms(broyden)= 0.11648E-01
rms(prec ) = 0.20733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.9668 2.5196 1.1497 1.1497 0.9061 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77853.93665956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62367828
PAW double counting = 82513.46475513 -82116.93389652
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.75110862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21064004 eV
energy without entropy = -847.22223588 energy(sigma->0) = -847.21450532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3439519E-02 (-0.4413914E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6756940 magnetization
Broyden mixing:
rms(total) = 0.13464E-01 rms(broyden)= 0.13458E-01
rms(prec ) = 0.17560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
3.1375 2.5400 1.1449 1.1449 1.1492 1.1492 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77866.51486219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69454913
PAW double counting = 82420.65381083 -82024.07567749
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.29449109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21407956 eV
energy without entropy = -847.22567540 energy(sigma->0) = -847.21794484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3981490E-02 (-0.2767928E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6748208 magnetization
Broyden mixing:
rms(total) = 0.93842E-02 rms(broyden)= 0.93760E-02
rms(prec ) = 0.12254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6058
3.5038 2.4293 2.2633 1.1441 1.1441 0.8963 1.0293 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77873.68832345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72059839
PAW double counting = 82469.69955110 -82073.12211909
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.15035926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21806105 eV
energy without entropy = -847.22965689 energy(sigma->0) = -847.22192633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4981510E-02 (-0.1267060E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6728188 magnetization
Broyden mixing:
rms(total) = 0.37344E-02 rms(broyden)= 0.37282E-02
rms(prec ) = 0.54370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
4.8699 2.7788 2.4847 1.0800 1.0800 1.0877 1.0877 0.9262 0.9262 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77882.41019341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75447576
PAW double counting = 82571.44821453 -82174.87896322
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.45916748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22304256 eV
energy without entropy = -847.23463840 energy(sigma->0) = -847.22690784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2144309E-02 (-0.3938831E-04)
number of electron 559.9999934 magnetization
augmentation part 41.6715486 magnetization
Broyden mixing:
rms(total) = 0.37147E-02 rms(broyden)= 0.37134E-02
rms(prec ) = 0.43667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.3441 2.8269 2.4694 1.0217 1.0217 1.0228 1.0228 1.2011 1.1175 0.9551
0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77886.38992552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75892668
PAW double counting = 82584.16435451 -82187.59899361
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.48214018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22518687 eV
energy without entropy = -847.23678271 energy(sigma->0) = -847.22905215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1024993E-02 (-0.2031453E-04)
number of electron 559.9999934 magnetization
augmentation part 41.6717691 magnetization
Broyden mixing:
rms(total) = 0.25543E-02 rms(broyden)= 0.25526E-02
rms(prec ) = 0.30220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
5.6585 2.8283 2.4585 1.3427 1.3427 1.2493 1.0557 1.0557 0.8749 0.8749
0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77887.41202333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75378626
PAW double counting = 82568.50622787 -82171.94134688
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.45544703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22621186 eV
energy without entropy = -847.23780770 energy(sigma->0) = -847.23007714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7282970E-03 (-0.2772692E-05)
number of electron 559.9999934 magnetization
augmentation part 41.6720055 magnetization
Broyden mixing:
rms(total) = 0.13582E-02 rms(broyden)= 0.13579E-02
rms(prec ) = 0.17297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
6.9168 3.2526 2.5375 2.4840 0.9648 0.9648 1.1728 1.1728 1.0486 1.0486
0.8640 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77888.09337121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75077587
PAW double counting = 82558.04804920 -82161.48405074
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.77093453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22694016 eV
energy without entropy = -847.23853600 energy(sigma->0) = -847.23080544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5665761E-03 (-0.4273458E-05)
number of electron 559.9999934 magnetization
augmentation part 41.6723414 magnetization
Broyden mixing:
rms(total) = 0.74240E-03 rms(broyden)= 0.74164E-03
rms(prec ) = 0.88381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8583
7.0981 3.4115 2.6041 2.4842 1.2465 1.2465 0.9844 0.9844 1.0272 1.0272
0.8671 0.8671 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77888.81272033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74804883
PAW double counting = 82550.60940443 -82154.04618927
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.04864165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22750673 eV
energy without entropy = -847.23910258 energy(sigma->0) = -847.23137201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9095802E-04 (-0.3242121E-05)
number of electron 559.9999934 magnetization
augmentation part 41.6720624 magnetization
Broyden mixing:
rms(total) = 0.68744E-03 rms(broyden)= 0.68627E-03
rms(prec ) = 0.76416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8139
7.3292 3.5271 2.7943 2.4785 1.2516 1.2516 0.9802 0.9802 1.1232 1.1232
0.9210 0.9210 0.9362 0.7955 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77888.93958982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75088463
PAW double counting = 82552.47159755 -82155.90809950
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.92498180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22759769 eV
energy without entropy = -847.23919354 energy(sigma->0) = -847.23146297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3345950E-04 (-0.3273264E-06)
number of electron 559.9999934 magnetization
augmentation part 41.6722123 magnetization
Broyden mixing:
rms(total) = 0.58803E-03 rms(broyden)= 0.58799E-03
rms(prec ) = 0.63805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
7.3934 3.7321 2.8034 2.4467 1.5936 1.2546 1.2546 1.0506 1.0506 0.8631
0.9048 0.9048 0.9796 0.9796 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77888.98452901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75055032
PAW double counting = 82551.77841064 -82155.21387256
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.88078181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22763115 eV
energy without entropy = -847.23922700 energy(sigma->0) = -847.23149643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2083341E-04 (-0.2078447E-06)
number of electron 559.9999934 magnetization
augmentation part 41.6722474 magnetization
Broyden mixing:
rms(total) = 0.27117E-03 rms(broyden)= 0.27105E-03
rms(prec ) = 0.30803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
7.8223 4.6810 2.9260 2.4968 2.2118 1.2448 1.2448 0.9836 0.9836 0.9694
0.9694 1.0127 1.0127 1.0219 1.0219 0.8600 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77889.02733042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75113218
PAW double counting = 82554.02182349 -82157.45675751
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.83911099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22765198 eV
energy without entropy = -847.23924783 energy(sigma->0) = -847.23151726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9216601E-05 (-0.1615737E-06)
number of electron 559.9999934 magnetization
augmentation part 41.6722474 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45962.59382442
-Hartree energ DENC = -77889.09333215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75181049
PAW double counting = 82554.50706371 -82157.94170993
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.77408458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22766120 eV
energy without entropy = -847.23925705 energy(sigma->0) = -847.23152648
--------------------------------------------------------------------------------------------------------
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 -90.3104 2 -90.2978 3 -90.2494 4 -89.9466 5 -90.0557
6 -90.2155 7 -90.4163 8 -90.1682 9 -90.2352 10 -90.2058
11 -89.9173 12 -90.4413 13 -90.2021 14 -90.3687 15 -90.4585
16 -90.2790 17 -91.1980 18 -89.9633 19 -90.4006 20 -90.1871
21 -90.4757 22 -90.2397 23 -90.1659 24 -90.6539 25 -89.9405
26 -90.5900 27 -90.1803 28 -91.1896 29 -90.7815 30 -90.7187
31 -90.5090 32 -75.4318 33 -76.3278 34 -76.1475 35 -76.0008
36 -76.4473 37 -76.1202 38 -76.1378 39 -75.9553 40 -76.0558
41 -76.2312 42 -76.0631 43 -75.7000 44 -76.1952 45 -76.3129
46 -76.1963 47 -76.7580 48 -75.4613 49 -75.9583 50 -76.0965
51 -76.1973 52 -76.4112 53 -76.1895 54 -76.1554 55 -76.2271
56 -76.0423 57 -76.3553 58 -76.0421 59 -76.3604 60 -76.1108
61 -76.0626 62 -76.5023 63 -75.4641 64 -76.5197 65 -76.1299
66 -76.9438 67 -76.5033 68 -76.4322 69 -76.1115 70 -76.6039
71 -76.0657 72 -76.3693 73 -76.0509 74 -76.5527 75 -76.2729
76 -76.8063 77 -76.2898 78 -76.4062 79 -75.4914 80 -76.1087
81 -76.0824 82 -76.5193 83 -76.4839 84 -76.2452 85 -76.1557
86 -76.9535 87 -76.0404 88 -76.5308 89 -76.0325 90 -76.4882
91 -76.1744 92 -76.3047 93 -76.1847 94 -76.3059 95 -76.6328
96 -76.6104 97 -76.2953 98 -76.4003 99 -76.0633 100 -76.4759
101 -74.6865 102 -38.9195 103 -40.6563 104 -38.9549 105 -40.6039
106 -38.9376 107 -40.7094 108 -38.9666 109 -40.6864 110 -40.4952
111 -40.3155 112 -40.5647 113 -40.2881 114 -40.1736 115 -40.7140
116 -38.5215 117 -38.6328
E-fermi : -1.1905 XC(G=0): -6.1502 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0274 2.00000
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265 -2.9960 2.00000
266 -2.9837 2.00000
267 -2.9647 2.00000
268 -2.9459 2.00000
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270 -2.8387 2.00000
271 -2.8035 2.00000
272 -2.7485 2.00000
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275 -2.6512 2.00000
276 -2.5552 2.00000
277 -2.4964 2.00000
278 -2.4509 2.00000
279 -2.4187 2.00000
280 -1.3588 1.99990
281 2.5518 -0.00000
282 3.1397 -0.00000
283 3.6269 -0.00000
284 4.0193 -0.00000
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286 4.4679 0.00000
287 4.4979 0.00000
288 4.5666 0.00000
289 4.6170 0.00000
290 4.8079 0.00000
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292 5.1043 0.00000
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294 5.1932 0.00000
295 5.2411 0.00000
296 5.2899 0.00000
297 5.3682 0.00000
298 5.3771 0.00000
299 5.4495 0.00000
300 5.4849 0.00000
301 5.5895 0.00000
302 5.6404 0.00000
303 5.7110 0.00000
304 5.7163 0.00000
305 5.8519 0.00000
306 5.9096 0.00000
307 5.9946 0.00000
308 6.0345 0.00000
309 6.0885 0.00000
310 6.1197 0.00000
311 6.1905 0.00000
312 6.2235 0.00000
313 6.2528 0.00000
314 6.2699 0.00000
315 6.3393 0.00000
316 6.3481 0.00000
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318 6.4113 0.00000
319 6.4532 0.00000
320 6.5127 0.00000
321 6.5482 0.00000
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323 6.5815 0.00000
324 6.5920 0.00000
325 6.6335 0.00000
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336 6.9266 0.00000
337 6.9926 0.00000
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339 7.0345 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -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
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
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0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57637.98937 57568.52439-69244.10854 -99.20509 444.09176 -170.17718
Hartree 67573.74695 67270.21571-56954.75072 -6.17420 467.55648 -112.03341
E(xc) -2610.93158 -2609.43551 -2611.03095 0.54168 -0.15268 -0.34485
Local ************************118296.71201 107.56942 -930.66977 253.01374
n-local -799.84176 -795.10010 -780.61068 -10.95669 -3.99693 -0.22104
augment 335.32862 332.12844 329.58347 1.12377 1.55761 1.87501
Kinetic 10531.34769 10479.00019 10439.20141 15.02421 23.37525 26.68847
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0370570 -24.7267581 -41.4068088 7.9230970 1.7617225 -1.1992675
in kB -12.9910395 -17.8092407 -29.8229077 5.7065443 1.2688659 -0.8637624
external PRESSURE = -20.2077293 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
-----------------------------------------------------------------------------------------------
0.491E+01 0.112E+02 0.735E+02 -.443E+01 -.104E+02 -.734E+02 -.457E+00 -.760E+00 -.318E-01 -.236E-04 -.117E-03 -.250E-03
0.233E+01 0.784E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.763E-01 -.258E+00 -.307E+00 -.173E-04 -.528E-04 0.170E-03
0.448E+02 0.564E+02 -.459E+03 -.448E+02 -.575E+02 0.459E+03 -.240E-01 0.107E+01 0.301E+00 0.112E-04 -.308E-03 0.404E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.106E-03 -.615E-04 0.190E-03
0.186E+02 0.247E+00 -.773E+02 -.158E+02 0.118E+01 0.779E+02 -.292E+01 -.890E+00 -.116E+01 -.103E-03 -.801E-04 -.493E-03
0.814E+01 0.289E+00 0.375E+03 -.796E+01 -.104E+00 -.375E+03 -.188E+00 -.171E+00 0.289E+00 -.760E-04 -.337E-04 0.386E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.245E-04 0.107E-04 -.107E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.171E-05 -.682E-04 -.707E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.634E-05 0.225E-04 0.213E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.574E-05 0.704E-04 -.101E-03
-.354E+02 0.363E+02 -.268E+02 0.413E+02 -.390E+02 0.225E+02 -.589E+01 0.270E+01 0.431E+01 -.337E-04 -.388E-04 0.306E-04
0.454E+02 0.544E+02 -.975E+02 -.512E+02 -.590E+02 0.942E+02 0.582E+01 0.462E+01 0.327E+01 -.149E-04 -.116E-03 0.713E-04
0.463E+02 -.770E+02 -.146E+03 -.512E+02 0.837E+02 0.146E+03 0.489E+01 -.671E+01 0.441E+00 -.995E-04 -.276E-05 0.136E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.829E+02 0.165E+03 -.256E+01 0.773E+01 -.593E+00 0.518E-04 -.633E-04 0.277E-03
0.313E+02 -.177E-01 -.204E+03 -.350E+02 -.275E+01 0.211E+03 0.378E+01 0.278E+01 -.682E+01 0.673E-05 0.559E-04 0.372E-03
-.869E+02 0.108E+02 -.167E+03 0.947E+02 -.118E+02 0.169E+03 -.785E+01 0.105E+01 -.256E+01 -.424E-04 0.762E-04 0.126E-03
-.552E+02 0.227E+02 -.122E+03 0.620E+02 -.264E+02 0.123E+03 -.707E+01 0.379E+01 -.457E+00 -.175E-03 0.892E-04 0.119E-03
0.337E+02 -.233E+02 -.549E+02 -.353E+02 0.234E+02 0.475E+02 0.161E+01 -.127E+00 0.783E+01 -.659E-04 0.677E-04 0.285E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.190E+02 0.100E+03 0.853E-13 -.249E-13 -.995E-13 0.139E+03 0.190E+02 -.100E+03 -.635E-03 0.925E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021099 0.093658 0.059822
3.65212 1.18156 7.18930 -0.084899 -0.053327 -0.084920
2.94167 0.85400 14.25097 -0.027362 0.014875 -0.033911
0.98910 3.84707 3.50002 -0.006659 -0.017494 -0.035342
0.92085 3.69558 10.83033 -0.051144 0.536886 -0.590840
3.43530 3.58730 5.34971 -0.010680 0.013641 -0.085962
3.37152 3.35209 12.55696 0.030269 0.020262 -0.007687
1.26609 6.12413 8.94221 -0.112443 -0.221415 0.239689
3.70954 6.05660 7.17783 -0.033833 0.002356 0.037180
3.23202 5.73597 14.48575 -0.004087 0.022045 -0.022539
1.11662 8.70475 3.42756 0.001164 -0.009584 -0.043345
0.87078 8.50959 10.85368 0.418559 -0.272440 -0.031007
3.51474 8.46827 5.34655 -0.020658 -0.032683 -0.095042
3.38982 8.16328 12.63601 0.014583 -0.057051 0.011013
6.09869 1.66134 9.05363 0.035663 -0.039838 -0.232985
8.48284 0.93746 7.21389 0.066634 -0.037489 -0.119555
7.94098 1.18202 14.44753 0.045555 -0.000536 -0.033467
5.82459 3.56938 3.47336 0.043858 -0.007484 -0.015739
5.85726 4.11193 10.79327 -0.260318 0.863180 -0.178588
8.26296 3.36034 5.36980 0.009340 0.068721 -0.090363
8.18880 3.44107 12.55474 0.009371 -0.003606 -0.010409
6.17059 6.58832 9.01652 -0.060606 -0.084598 0.102680
8.54518 5.86533 7.14066 0.076018 0.015918 0.013813
7.97337 6.37593 15.21444 0.038771 0.006427 -0.029448
5.89578 8.44666 3.45139 0.049334 -0.008989 0.000798
5.76001 8.98597 10.84576 0.416938 -0.654276 0.582896
8.36136 8.25931 5.29831 0.011078 0.002610 -0.109726
8.21872 8.33434 12.75418 0.000691 0.046147 -0.035603
9.40918 3.75948 15.25779 0.032665 -0.028899 -0.003892
5.29915 2.09930 15.16094 -0.037619 -0.005088 -0.013601
5.51918 5.01179 16.22545 -0.033089 0.032255 -0.050528
0.70693 0.14143 2.41478 -0.016988 -0.014961 0.022512
0.80354 0.27316 10.26625 -0.098027 -0.026070 0.004595
2.94701 2.33916 6.28181 0.005359 0.006487 0.037586
2.89410 1.80866 12.91993 -0.019454 -0.030343 0.016077
1.51405 2.61122 2.51433 0.000622 0.037594 0.011725
1.53129 2.68814 9.71572 -0.029280 -0.179286 -0.068351
4.08418 4.76374 6.26957 0.021274 -0.069024 -0.006282
3.51516 4.24148 13.92677 0.009013 -0.052347 -0.018416
4.54227 3.00340 4.30632 0.032493 -0.020722 0.012115
4.37915 3.64663 11.25426 -0.475151 -0.669640 1.131070
2.17960 4.23687 4.54798 -0.037618 0.019647 0.021159
1.95186 3.96904 12.01757 -0.026681 0.015951 -0.015704
2.61443 0.67776 8.34077 0.024678 -0.005712 -0.010786
1.47536 0.66663 14.93490 0.004457 -0.002002 0.004894
0.14594 1.40314 7.86828 -0.034163 0.024456 -0.017063
8.73950 2.23648 15.43262 -0.001412 -0.004094 -0.000787
0.50429 5.06347 2.56386 -0.008803 -0.017679 0.023911
0.70026 5.12930 10.09721 -0.302369 0.179443 -0.500685
3.01379 7.22496 6.27768 -0.012360 0.051233 -0.008065
3.74247 6.71057 13.27019 -0.035052 0.035314 -0.025426
1.62502 7.42434 2.49227 0.003304 0.006979 0.024545
1.41301 7.57706 9.64875 -0.049109 0.132633 -0.001179
4.11910 9.66193 6.27926 0.020966 -0.022572 0.027097
3.67958 9.21222 13.84338 -0.001403 0.010836 0.000797
4.65353 7.88023 4.34164 0.015486 0.004608 0.032418
4.29534 8.47306 11.32413 0.165058 -0.058332 0.004871
2.28489 9.10392 4.49575 -0.011684 0.025918 0.035417
1.84020 8.36877 12.16424 -0.033333 0.025957 -0.001545
2.70938 5.61923 8.39061 0.071685 0.018135 -0.073061
0.28934 6.25201 7.65414 -0.019831 0.063496 -0.085489
8.94016 5.20144 15.92854 -0.026962 -0.004071 0.017590
5.44646 9.61874 2.44216 0.012399 -0.010779 0.014560
5.61774 0.77526 10.33697 0.067730 -0.057647 0.259482
7.97477 1.89250 6.00260 -0.025595 0.023051 0.042723
7.66235 1.96242 13.03086 -0.001644 -0.006261 0.014927
6.34807 2.30089 2.53032 -0.009376 0.026331 0.007192
6.42912 3.15709 9.60395 0.087948 -0.052787 0.206326
8.57548 4.32833 6.63677 -0.011412 -0.088594 -0.032427
9.03235 4.16172 13.72088 0.009237 0.004515 -0.003966
9.51132 3.20221 4.34874 0.052142 -0.032607 0.004507
9.23204 3.17467 11.40587 1.098047 -0.326263 -1.742837
6.98899 3.94268 4.55149 -0.044563 0.012753 0.015121
6.89369 4.24079 12.04774 0.001700 -0.000840 -0.000763
7.40348 0.94330 8.42361 -0.098152 0.025663 0.086620
6.50732 0.95278 15.22531 -0.009287 -0.007120 0.017051
4.96210 1.80524 7.91040 0.078242 0.018039 0.096803
3.83195 1.48642 15.48655 0.033997 0.027635 0.015962
5.40975 4.75821 2.47045 -0.007895 -0.002454 -0.007823
5.73783 5.63544 10.25661 -0.195709 0.061956 -0.333006
8.05979 6.77225 5.88408 -0.032986 0.041137 0.007791
8.23797 6.99324 13.69903 0.006422 -0.035641 0.019541
6.38818 7.16377 2.51243 0.009110 0.017916 0.014374
6.32809 8.08806 9.62085 -0.015233 0.130676 -0.043173
8.67768 9.19784 6.59030 0.012405 -0.020308 0.023089
8.65439 9.53288 13.90338 -0.005710 0.020259 0.007288
9.60864 8.12604 4.27782 0.060403 -0.026358 0.023822
9.13650 8.06737 11.37972 -0.638902 0.479905 1.572739
7.09137 8.85605 4.48321 -0.050908 0.037120 0.003326
6.76935 8.82137 12.15946 -0.003058 -0.006658 -0.003260
7.57319 6.05444 8.42243 -0.025627 -0.005134 -0.000228
6.52336 5.64076 15.10114 -0.022851 -0.005726 -0.031509
5.07830 6.63346 7.82361 0.012957 0.023122 -0.042321
4.07600 5.71667 15.91107 0.050682 -0.009580 0.019914
5.58280 3.37240 16.12159 0.008069 -0.000243 -0.025504
5.24685 2.52389 13.56266 0.000721 -0.015177 -0.030250
8.05443 7.55045 16.35023 -0.014504 -0.009714 0.012701
1.18683 3.57334 15.79283 -0.005060 -0.012129 0.000352
1.72879 6.27621 14.82474 0.027786 -0.036085 0.005957
5.92947 5.40358 17.76253 -0.055943 0.051640 0.006489
3.54769 6.75838 18.73892 0.110755 -0.083784 -0.305414
1.01464 1.08523 2.51103 0.002948 -0.016243 -0.013600
1.95568 2.89529 1.69761 0.007230 -0.015238 -0.005403
0.94436 5.95778 2.56480 0.010663 0.012290 -0.012075
2.05618 7.67303 1.65822 -0.000046 -0.016204 0.000787
5.78160 0.81113 2.52924 0.002111 -0.015347 -0.027737
6.72430 2.56641 1.67514 0.000191 -0.011942 0.003948
5.78424 5.68039 2.53562 0.012851 0.019833 -0.010854
6.77779 7.41649 1.65929 0.003872 -0.018365 0.004754
6.00354 2.17422 13.03867 -0.014436 0.002208 -0.005330
0.78816 0.11046 14.51727 0.007511 0.003362 -0.000407
7.47368 8.32445 16.26753 -0.008855 -0.008333 -0.009006
1.47226 2.63849 15.85005 -0.001119 0.017111 -0.000533
1.30533 5.93301 15.63218 0.036286 0.013885 0.033675
6.85256 5.26745 18.03347 -0.036290 0.022820 0.027797
4.41133 6.29131 18.77122 -0.202537 0.145916 0.044058
3.36980 6.76326 17.77270 0.000381 0.028399 0.384816
-----------------------------------------------------------------------------------
total drift: 0.088721 0.024647 0.007388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2276611997 eV
energy without entropy= -847.2392570452 energy(sigma->0) = -847.23152648
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.492 2.086
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
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 0.945 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.624 0.960 0.477 2.061
30 0.627 0.974 0.491 2.092
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 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
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 2.961 0.006 4.203
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 2.988 0.006 4.228
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 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
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 2.993 0.007 4.242
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 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.210
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 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.239 2.971 0.006 4.216
95 1.233 2.988 0.005 4.226
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.244 2.960 0.011 4.214
100 1.240 2.965 0.010 4.215
101 1.251 2.925 0.015 4.191
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 0.146 0.006 0.000 0.153
111 0.147 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 0.152 0.006 0.000 0.158
116 0.153 0.006 0.000 0.159
117 0.154 0.005 0.000 0.160
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426165. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12099. 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): 1071.076
User time (sec): 882.719
System time (sec): 188.357
Elapsed time (sec): 1073.022
Maximum memory used (kb): 945140.
Average memory used (kb): N/A
Minor page faults: 296591
Major page faults: 0
Voluntary context switches: 23311