./iterations/neb0_image01_iter20_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 02:05:29
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 0.609- 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- 39 1.64 43 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 0.331 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.67
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 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 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 47 1.65 76 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 0.352 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 0.817 0.655 0.650- 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 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.515 0.694- 92 1.63 95 1.64 100 1.64 94 1.65
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 0.298 0.186 0.552- 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 0.360 0.435 0.595- 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 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.229 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 0.380 0.688 0.565- 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- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
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 0.916 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 0.926 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 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 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 0.843 0.717 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 0.887 0.978 0.594- 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 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.588 0.679- 31 1.65 10 1.67
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.175 0.641 0.631- 114 0.97 10 1.63
100 0.612 0.548 0.761- 115 0.97 31 1.64
101 0.361 0.696 0.800- 116 0.96 117 1.01
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 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.708 0.539 0.771- 100 0.97
116 0.446 0.647 0.800- 101 0.96
117 0.342 0.696 0.758- 101 1.01
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
0.302384590 0.087598560 0.608552890
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346025010 0.344456030 0.536136120
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.330612680 0.588805120 0.618122350
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347102980 0.838248700 0.539242450
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814738570 0.121000590 0.616733560
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839972840 0.352363380 0.535813570
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817183340 0.654834530 0.649869260
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842820160 0.854987280 0.544390570
0.965119810 0.385527540 0.651266690
0.543300660 0.216510340 0.647781620
0.566005750 0.515165950 0.694489560
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297727480 0.185695190 0.551812460
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360127400 0.435319810 0.594601660
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200067430 0.407252250 0.513021450
0.268303470 0.069554680 0.356021960
0.152187050 0.067843050 0.637926330
0.014977020 0.143995640 0.335854020
0.897551070 0.228794070 0.658637060
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380134940 0.688008970 0.565438940
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377998240 0.945168710 0.591018320
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188115960 0.861915040 0.519439420
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916497370 0.533702460 0.679964440
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785913900 0.200583180 0.556176260
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925951200 0.426565620 0.585725470
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707236170 0.434841450 0.514287320
0.759774050 0.096805540 0.359557990
0.667748380 0.098940990 0.650426870
0.509230030 0.185260820 0.337651730
0.393266400 0.152388950 0.661492630
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842608550 0.717092610 0.584836620
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887167010 0.977630720 0.593681110
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694310420 0.905215990 0.519004610
0.777189760 0.621330640 0.359507640
0.667020230 0.581348460 0.646118650
0.521155360 0.680751250 0.333947090
0.417413950 0.587986180 0.679370270
0.569987180 0.347122040 0.689040520
0.538896070 0.261497850 0.579678250
0.827218900 0.776329090 0.698081770
0.121003810 0.367210090 0.674428070
0.174667900 0.641291260 0.630813560
0.612159060 0.548104300 0.760548150
0.360507080 0.696228800 0.800342470
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
0.615312020 0.223387090 0.557283540
0.081996280 0.011114140 0.619744710
0.766178170 0.854739360 0.694188770
0.150693330 0.271428640 0.676694880
0.130057970 0.609454110 0.665551920
0.708248240 0.538802350 0.770857390
0.445897110 0.647073700 0.799964040
0.342210830 0.696044230 0.758080340
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
0.30238459 0.08759856 0.60855289
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34602501 0.34445603 0.53613612
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33061268 0.58880512 0.61812235
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34710298 0.83824870 0.53924245
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81473857 0.12100059 0.61673356
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83997284 0.35236338 0.53581357
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81718334 0.65483453 0.64986926
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84282016 0.85498728 0.54439057
0.96511981 0.38552754 0.65126669
0.54330066 0.21651034 0.64778162
0.56600575 0.51516595 0.69448956
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29772748 0.18569519 0.55181246
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36012740 0.43531981 0.59460166
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20006743 0.40725225 0.51302145
0.26830347 0.06955468 0.35602196
0.15218705 0.06784305 0.63792633
0.01497702 0.14399564 0.33585402
0.89755107 0.22879407 0.65863706
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38013494 0.68800897 0.56543894
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37799824 0.94516871 0.59101832
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18811596 0.86191504 0.51943942
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91649737 0.53370246 0.67996444
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78591390 0.20058318 0.55617626
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92595120 0.42656562 0.58572547
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70723617 0.43484145 0.51428732
0.75977405 0.09680554 0.35955799
0.66774838 0.09894099 0.65042687
0.50923003 0.18526082 0.33765173
0.39326640 0.15238895 0.66149263
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84260855 0.71709261 0.58483662
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88716701 0.97763072 0.59368111
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69431042 0.90521599 0.51900461
0.77718976 0.62133064 0.35950764
0.66702023 0.58134846 0.64611865
0.52115536 0.68075125 0.33394709
0.41741395 0.58798618 0.67937027
0.56998718 0.34712204 0.68904052
0.53889607 0.26149785 0.57967825
0.82721890 0.77632909 0.69808177
0.12100381 0.36721009 0.67442807
0.17466790 0.64129126 0.63081356
0.61215906 0.54810430 0.76054815
0.36050708 0.69622880 0.80034247
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
0.61531202 0.22338709 0.55728354
0.08199628 0.01111414 0.61974471
0.76617817 0.85473936 0.69418877
0.15069333 0.27142864 0.67669488
0.13005797 0.60945411 0.66555192
0.70824824 0.53880235 0.77085739
0.44589711 0.64707370 0.79996404
0.34221083 0.69604423 0.75808034
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94653221 0.85358840 14.25698237
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37177843 3.35648978 12.56042546
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.22159575 5.73750551 14.48117262
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38228251 8.16816357 12.63319956
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93907334 1.17906847 14.44863649
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18496414 3.43354153 12.55286886
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96289596 6.38091721 15.22492907
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21270934 8.33126965 12.75380807
9.40443627 3.75670372 15.25766761
5.29409549 2.10974604 15.17602050
5.51534115 5.01994187 16.27027918
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90115184 1.80947335 12.92768573
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50919663 4.24189553 13.93013742
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94952106 3.96839624 12.01890236
2.61443487 0.67776306 8.34076855
1.48295932 0.66108439 14.94513392
0.14594088 1.40313959 7.86828051
8.74602484 2.22944263 15.43033828
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70415650 6.70417957 13.24692255
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68333581 9.21002636 13.84618808
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83306211 8.39877596 12.16926051
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93064365 5.20056756 15.92998931
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65819653 1.95454669 13.02991944
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02276480 4.15659190 13.72218888
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89153556 4.23723424 12.04855876
7.40348147 0.94330416 8.42360953
6.50675389 0.96411267 15.23799257
4.96210037 1.80524071 7.91039668
3.83211365 1.48492669 15.49723766
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21064735 6.98757986 13.70136519
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64483924 9.52634658 13.90857107
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76558291 8.82071428 12.15907392
7.57318572 6.05444458 8.42242995
6.49965857 5.66484543 15.13706097
5.07830460 6.63345802 7.82360556
4.06741510 5.72952549 15.91606929
5.55413748 3.38246824 16.14262081
5.25117575 2.54811873 13.58051654
8.06068567 7.56479908 16.35443632
1.17909985 3.57821262 15.80028501
1.70201991 6.24894725 14.77849822
5.96507377 5.34090369 17.81787868
3.51289635 6.78427622 18.75016728
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
5.99579722 2.17675529 13.05586044
0.79899799 0.10829974 14.51918075
7.46588527 8.32885384 16.26323236
1.46840403 2.64488753 15.85339111
1.26732648 5.93871587 15.59233741
6.90139749 5.25026252 18.05940026
4.34496413 6.30529320 18.74130154
3.33461183 6.78247771 17.76006362
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1353 (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) : 0.4229859E+04 (-0.2386208E+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 = 45799.07863366
-Hartree energ DENC = -75906.41652465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68599556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01449237
eigenvalues EBANDS = -1935.53417377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.85935483 eV
energy without entropy = 4229.87384720 energy(sigma->0) = 4229.86418562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660722E+04 (-0.4557486E+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 = 45799.07863366
-Hartree energ DENC = -75906.41652465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68599556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01272721
eigenvalues EBANDS = -6596.28308835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.86234016 eV
energy without entropy = -430.87506738 energy(sigma->0) = -430.86658257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125168E+03 (-0.5103157E+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 = 45799.07863366
-Hartree energ DENC = -75906.41652465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68599556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180204
eigenvalues EBANDS = -7108.79895941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37913639 eV
energy without entropy = -943.39093844 energy(sigma->0) = -943.38307041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221065E+02 (-0.1216504E+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 = 45799.07863366
-Hartree energ DENC = -75906.41652465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68599556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176599
eigenvalues EBANDS = -7121.00956940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58978243 eV
energy without entropy = -955.60154842 energy(sigma->0) = -955.59370443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4014781E+00 (-0.4009260E+00)
number of electron 559.9999766 magnetization
augmentation part 51.8798289 magnetization
Broyden mixing:
rms(total) = 0.81214E+01 rms(broyden)= 0.81158E+01
rms(prec ) = 0.84332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -75906.41652465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68599556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175914
eigenvalues EBANDS = -7121.41104061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99126049 eV
energy without entropy = -956.00301963 energy(sigma->0) = -955.99518020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080346E+03 (-0.4711868E+02)
number of electron 559.9999811 magnetization
augmentation part 42.2318794 magnetization
Broyden mixing:
rms(total) = 0.37619E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77211.39521664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.65673404
PAW double counting = 45896.54823626 -45499.89707090
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5768.67673977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.95665654 eV
energy without entropy = -847.96825235 energy(sigma->0) = -847.96052181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4600233E+00 (-0.1434782E+01)
number of electron 559.9999813 magnetization
augmentation part 41.5564977 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77418.99025561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.77030458
PAW double counting = 65519.75882635 -65122.75996997
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5572.08293904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49663321 eV
energy without entropy = -847.50822904 energy(sigma->0) = -847.50049849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3340042E+00 (-0.9566387E-01)
number of electron 559.9999811 magnetization
augmentation part 41.7687798 magnetization
Broyden mixing:
rms(total) = 0.59307E+00 rms(broyden)= 0.59306E+00
rms(prec ) = 0.61030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0863 1.0863 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77516.33648858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.75742290
PAW double counting = 75559.87537866 -75162.92910246
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5478.33724007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16262905 eV
energy without entropy = -847.17422489 energy(sigma->0) = -847.16649433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4345358E-01 (-0.4113076E-01)
number of electron 559.9999812 magnetization
augmentation part 41.6945686 magnetization
Broyden mixing:
rms(total) = 0.85769E-01 rms(broyden)= 0.85725E-01
rms(prec ) = 0.96154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5213 1.0371 1.0371 1.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77640.51355579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66730518
PAW double counting = 83398.09497984 -83001.71889975
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.45640544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11917547 eV
energy without entropy = -847.13077131 energy(sigma->0) = -847.12304075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6825407E-02 (-0.7080165E-02)
number of electron 559.9999812 magnetization
augmentation part 41.6515984 magnetization
Broyden mixing:
rms(total) = 0.59060E-01 rms(broyden)= 0.59031E-01
rms(prec ) = 0.67171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
2.5544 1.6670 1.0270 1.0270 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77663.53162020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21474875
PAW double counting = 82955.29838331 -82558.88616513
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.02874811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12600088 eV
energy without entropy = -847.13759672 energy(sigma->0) = -847.12986616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1754662E-04 (-0.6486476E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6648913 magnetization
Broyden mixing:
rms(total) = 0.33359E-01 rms(broyden)= 0.33356E-01
rms(prec ) = 0.42083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.5035 2.2542 1.0289 1.0289 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77674.26886078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32052676
PAW double counting = 82743.93658296 -82347.44286075
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.47877202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12598333 eV
energy without entropy = -847.13757917 energy(sigma->0) = -847.12984861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1500959E-02 (-0.6925028E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6655316 magnetization
Broyden mixing:
rms(total) = 0.11620E-01 rms(broyden)= 0.11608E-01
rms(prec ) = 0.20611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
2.9570 2.5207 1.1476 1.1476 0.8998 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77691.16001649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46011074
PAW double counting = 82425.31404194 -82028.75405891
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.79496206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12748429 eV
energy without entropy = -847.13908013 energy(sigma->0) = -847.13134957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3297283E-02 (-0.4285094E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6706322 magnetization
Broyden mixing:
rms(total) = 0.13332E-01 rms(broyden)= 0.13326E-01
rms(prec ) = 0.17421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
3.1261 2.5422 1.1562 1.1562 1.1443 1.1443 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77703.68349307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53117094
PAW double counting = 82328.38553960 -81931.77752856
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.39387097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13078158 eV
energy without entropy = -847.14237741 energy(sigma->0) = -847.13464686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3871184E-02 (-0.2808903E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6700036 magnetization
Broyden mixing:
rms(total) = 0.93047E-02 rms(broyden)= 0.92963E-02
rms(prec ) = 0.12162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
3.5020 2.4277 2.2599 1.1493 1.1493 0.8931 1.0294 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77710.86744512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55701510
PAW double counting = 82376.95747976 -81980.34917989
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.23992309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13465276 eV
energy without entropy = -847.14624860 energy(sigma->0) = -847.13851804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4876137E-02 (-0.1284221E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6678779 magnetization
Broyden mixing:
rms(total) = 0.38432E-02 rms(broyden)= 0.38370E-02
rms(prec ) = 0.55009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
4.8006 2.7711 2.4852 1.0826 1.0826 1.0849 1.0849 0.9233 0.9233 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77719.60594791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59273912
PAW double counting = 82477.46210817 -82080.86205999
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.53376879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13952890 eV
energy without entropy = -847.15112474 energy(sigma->0) = -847.14339418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2084597E-02 (-0.3878747E-04)
number of electron 559.9999812 magnetization
augmentation part 41.6667305 magnetization
Broyden mixing:
rms(total) = 0.36978E-02 rms(broyden)= 0.36965E-02
rms(prec ) = 0.43582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
5.3021 2.8280 2.4702 1.0173 1.0173 1.0267 1.0267 1.1538 1.1538 0.9564
0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77723.49294185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59640998
PAW double counting = 82489.84762269 -82093.25108072
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.64902409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14161350 eV
energy without entropy = -847.15320933 energy(sigma->0) = -847.14547877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1014395E-02 (-0.2076584E-04)
number of electron 559.9999812 magnetization
augmentation part 41.6669477 magnetization
Broyden mixing:
rms(total) = 0.25507E-02 rms(broyden)= 0.25489E-02
rms(prec ) = 0.30164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
5.6455 2.8333 2.4569 1.3388 1.3388 1.2669 1.0570 1.0570 0.8722 0.8722
0.9860 0.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77724.56861175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59149891
PAW double counting = 82475.41250352 -82078.81658751
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.56883156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14262789 eV
energy without entropy = -847.15422373 energy(sigma->0) = -847.14649317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.7173698E-03 (-0.2632362E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6671698 magnetization
Broyden mixing:
rms(total) = 0.13954E-02 rms(broyden)= 0.13951E-02
rms(prec ) = 0.17609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8697
6.8691 3.2419 2.5199 2.4989 0.9614 0.9614 1.1800 1.1800 1.0486 1.0486
0.8659 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77725.25628487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58851287
PAW double counting = 82464.97520929 -82068.38021065
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.87797239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14334526 eV
energy without entropy = -847.15494110 energy(sigma->0) = -847.14721054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5604973E-03 (-0.4248213E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6675238 magnetization
Broyden mixing:
rms(total) = 0.74889E-03 rms(broyden)= 0.74813E-03
rms(prec ) = 0.88943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.0995 3.3981 2.6008 2.4827 1.2427 1.2427 0.9822 0.9822 1.0286 1.0286
0.8641 0.8641 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77725.97611369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58583829
PAW double counting = 82457.38388138 -82060.78969095
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.15522129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14390576 eV
energy without entropy = -847.15550159 energy(sigma->0) = -847.14777104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.9078417E-04 (-0.3441632E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6672376 magnetization
Broyden mixing:
rms(total) = 0.71834E-03 rms(broyden)= 0.71711E-03
rms(prec ) = 0.79381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
7.3160 3.4973 2.7916 2.4788 1.2566 1.2566 0.9778 0.9778 1.1177 1.1177
0.9190 0.9190 0.9267 0.7903 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77726.10543126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58875544
PAW double counting = 82459.18603871 -82062.59164558
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.02911435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14399654 eV
energy without entropy = -847.15559238 energy(sigma->0) = -847.14786182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3284219E-04 (-0.3355533E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6673844 magnetization
Broyden mixing:
rms(total) = 0.61450E-03 rms(broyden)= 0.61446E-03
rms(prec ) = 0.66449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8146
7.3990 3.6944 2.8129 2.4462 1.5501 1.2883 1.2883 1.0547 1.0547 0.8602
0.8995 0.8995 0.9737 0.9737 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77726.14712427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58847127
PAW double counting = 82458.47340367 -82061.87797280
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.98820773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14402938 eV
energy without entropy = -847.15562522 energy(sigma->0) = -847.14789466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2138312E-04 (-0.2119702E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6674198 magnetization
Broyden mixing:
rms(total) = 0.28680E-03 rms(broyden)= 0.28668E-03
rms(prec ) = 0.32273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
7.8250 4.6426 2.9217 2.4944 2.2123 1.2543 1.2543 1.0073 1.0073 1.0209
1.0209 0.8632 0.8632 0.9774 0.9774 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77726.18717356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58903736
PAW double counting = 82460.65086243 -82064.05486832
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.94930916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14405077 eV
energy without entropy = -847.15564660 energy(sigma->0) = -847.14791605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9492331E-05 (-0.1750773E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6674198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45799.07863366
-Hartree energ DENC = -77726.24816361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58958498
PAW double counting = 82461.14956147 -82064.55326391
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.88917967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14406026 eV
energy without entropy = -847.15565610 energy(sigma->0) = -847.14792554
--------------------------------------------------------------------------------------------------------
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 -90.2998 2 -90.2934 3 -90.2471 4 -89.9434 5 -90.0531
6 -90.2125 7 -90.4164 8 -90.1739 9 -90.2342 10 -90.2353
11 -89.9143 12 -90.4330 13 -90.1994 14 -90.3652 15 -90.4539
16 -90.2745 17 -91.1914 18 -89.9596 19 -90.3937 20 -90.1841
21 -90.4752 22 -90.2385 23 -90.1652 24 -90.6715 25 -89.9371
26 -90.5827 27 -90.1775 28 -91.2062 29 -90.7900 30 -90.7036
31 -90.5806 32 -75.4285 33 -76.3047 34 -76.1439 35 -75.9993
36 -76.4441 37 -76.1145 38 -76.1356 39 -75.9368 40 -76.0524
41 -76.2264 42 -76.0602 43 -75.6965 44 -76.1895 45 -76.3152
46 -76.1891 47 -76.7565 48 -75.4582 49 -75.9601 50 -76.0949
51 -76.2053 52 -76.4082 53 -76.2095 54 -76.1520 55 -76.2252
56 -76.0393 57 -76.3477 58 -76.0391 59 -76.3664 60 -76.1121
61 -76.0648 62 -76.5244 63 -75.4605 64 -76.5138 65 -76.1261
66 -76.9421 67 -76.4994 68 -76.4279 69 -76.1094 70 -76.5999
71 -76.0626 72 -76.3709 73 -76.0477 74 -76.5503 75 -76.2688
76 -76.7852 77 -76.2854 78 -76.3958 79 -75.4875 80 -76.1084
81 -76.0805 82 -76.5176 83 -76.4801 84 -76.2429 85 -76.1525
86 -76.9495 87 -76.0375 88 -76.5352 89 -76.0293 90 -76.4977
91 -76.1736 92 -76.3095 93 -76.1835 94 -76.3068 95 -76.6009
96 -76.6010 97 -76.3040 98 -76.4007 99 -76.0833 100 -76.4944
101 -74.8029 102 -38.9163 103 -40.6531 104 -38.9518 105 -40.6008
106 -38.9338 107 -40.7052 108 -38.9628 109 -40.6824 110 -40.5018
111 -40.3280 112 -40.5571 113 -40.2949 114 -40.2018 115 -40.7511
116 -38.9125 117 -38.4763
E-fermi : -1.2808 XC(G=0): -6.1526 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.0976 2.00000
260 -3.0780 2.00000
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262 -3.0488 2.00000
263 -3.0262 2.00000
264 -3.0029 2.00000
265 -2.9946 2.00000
266 -2.9795 2.00000
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268 -2.9427 2.00000
269 -2.8637 2.00000
270 -2.8364 2.00000
271 -2.8015 2.00000
272 -2.7460 2.00000
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275 -2.6507 2.00000
276 -2.5518 2.00000
277 -2.4932 2.00000
278 -2.4544 2.00000
279 -2.4156 2.00000
280 -1.4492 1.99994
281 2.5373 -0.00000
282 3.1423 -0.00000
283 3.6205 -0.00000
284 3.9849 -0.00000
285 4.3698 0.00000
286 4.4715 0.00000
287 4.5013 0.00000
288 4.5603 0.00000
289 4.6016 0.00000
290 4.7965 0.00000
291 4.8317 0.00000
292 5.0638 0.00000
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294 5.1979 0.00000
295 5.2432 0.00000
296 5.2942 0.00000
297 5.3635 0.00000
298 5.3712 0.00000
299 5.4289 0.00000
300 5.4798 0.00000
301 5.5874 0.00000
302 5.6317 0.00000
303 5.7024 0.00000
304 5.7109 0.00000
305 5.8517 0.00000
306 5.9084 0.00000
307 5.9722 0.00000
308 6.0158 0.00000
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310 6.1058 0.00000
311 6.1911 0.00000
312 6.2284 0.00000
313 6.2451 0.00000
314 6.2585 0.00000
315 6.3400 0.00000
316 6.3534 0.00000
317 6.3702 0.00000
318 6.4167 0.00000
319 6.4470 0.00000
320 6.5187 0.00000
321 6.5365 0.00000
322 6.5514 0.00000
323 6.5672 0.00000
324 6.5875 0.00000
325 6.6355 0.00000
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335 6.8842 0.00000
336 6.9259 0.00000
337 6.9911 0.00000
338 7.0087 0.00000
339 7.0702 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
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.017 0.074 -0.082 -0.008 -0.032
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0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -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 57458.03249 57412.45295-69071.59541 -90.54049 428.52870 -162.57602
Hartree 67400.93474 67117.40844-56791.97670 -0.90508 454.45613 -105.45146
E(xc) -2610.76015 -2609.26434 -2610.82753 0.54525 -0.13502 -0.36429
Local ************************117961.38785 93.10143 -900.53970 237.48997
n-local -800.48103 -795.47592 -780.32898 -10.68106 -4.31223 0.19296
augment 335.34100 332.20627 329.48657 1.13388 1.50429 1.90270
Kinetic 10531.03903 10479.60714 10436.56932 15.15930 22.40295 27.16480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9502158 -24.7306613 -43.6876761 7.8132288 1.9051239 -1.6413484
in kB -12.9284928 -17.8120520 -31.4656833 5.6274127 1.3721495 -1.1821675
external PRESSURE = -20.7354094 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
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.445E+00 -.740E+00 -.456E-01 -.156E-04 -.113E-03 -.281E-03
0.230E+01 0.782E+01 0.231E+03 -.246E+01 -.761E+01 -.231E+03 0.781E-01 -.258E+00 -.310E+00 -.225E-04 -.637E-04 0.152E-03
0.438E+02 0.564E+02 -.459E+03 -.438E+02 -.574E+02 0.458E+03 0.787E-01 0.998E+00 0.246E+00 0.947E-05 -.318E-03 0.421E-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 -.411E-04 0.209E-03
0.188E+02 0.446E+00 -.773E+02 -.159E+02 0.971E+00 0.779E+02 -.296E+01 -.891E+00 -.120E+01 -.969E-04 -.772E-04 -.499E-03
0.813E+01 0.287E+00 0.375E+03 -.796E+01 -.106E+00 -.375E+03 -.188E+00 -.169E+00 0.289E+00 -.797E-04 -.272E-04 0.383E-03
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0.794E+02 0.870E+02 -.867E+03 -.822E+02 -.713E+02 0.898E+03 0.284E+01 -.157E+02 -.314E+02 0.274E-03 -.639E-03 0.887E-03
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0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.251E-03 -.340E-03 0.182E-03
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0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.436E-04 -.273E-03 -.380E-04
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.192E-04 0.674E-04 -.206E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.223E-04 0.611E-05 -.750E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.719E-05 -.623E-04 -.169E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.823E-05 0.178E-04 0.250E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.113E-04 0.748E-04 -.106E-03
-.349E+02 0.378E+02 -.272E+02 0.407E+02 -.407E+02 0.228E+02 -.583E+01 0.288E+01 0.434E+01 -.331E-04 -.391E-04 0.287E-04
0.459E+02 0.542E+02 -.966E+02 -.518E+02 -.589E+02 0.932E+02 0.582E+01 0.461E+01 0.335E+01 -.101E-04 -.114E-03 0.752E-04
0.474E+02 -.758E+02 -.145E+03 -.524E+02 0.824E+02 0.145E+03 0.498E+01 -.659E+01 0.513E+00 -.910E-04 -.188E-04 0.137E-03
-.261E+02 0.752E+02 -.164E+03 0.287E+02 -.829E+02 0.164E+03 -.260E+01 0.773E+01 -.562E+00 0.495E-04 -.623E-04 0.279E-03
0.312E+02 -.291E+01 -.204E+03 -.351E+02 0.390E+00 0.211E+03 0.388E+01 0.251E+01 -.689E+01 0.780E-05 0.627E-04 0.371E-03
-.880E+02 0.711E+01 -.163E+03 0.960E+02 -.777E+01 0.166E+03 -.798E+01 0.687E+00 -.232E+01 -.486E-04 0.767E-04 0.117E-03
-.568E+02 0.259E+02 -.118E+03 0.652E+02 -.307E+02 0.118E+03 -.755E+01 0.432E+01 -.921E-01 -.179E-03 0.963E-04 0.118E-03
0.324E+02 -.226E+02 -.569E+02 -.339E+02 0.228E+02 0.510E+02 0.143E+01 -.585E-01 0.719E+01 -.529E-04 0.653E-04 0.291E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.223E+02 0.100E+03 0.583E-12 -.174E-12 -.981E-12 0.140E+03 0.224E+02 -.100E+03 -.583E-03 0.102E-02 0.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.010744 0.079857 0.073983
3.65212 1.18156 7.18930 -0.085950 -0.053359 -0.082188
2.94653 0.85359 14.25698 0.013219 0.002789 -0.004202
0.98910 3.84707 3.50002 -0.006861 -0.017865 -0.035505
0.92085 3.69558 10.83033 -0.059327 0.525461 -0.596100
3.43530 3.58730 5.34971 -0.010927 0.011751 -0.086392
3.37178 3.35649 12.56043 0.002101 -0.048989 -0.053570
1.26609 6.12413 8.94221 -0.113354 -0.246128 0.230178
3.70954 6.05660 7.17783 -0.031260 0.002026 0.033560
3.22160 5.73751 14.48117 0.105612 -0.079109 0.051602
1.11662 8.70475 3.42756 0.001071 -0.009384 -0.043616
0.87078 8.50959 10.85368 0.355291 -0.168112 -0.057204
3.51474 8.46827 5.34655 -0.019887 -0.030836 -0.095888
3.38228 8.16816 12.63320 0.008682 0.049128 -0.021441
6.09869 1.66134 9.05363 0.033816 -0.040755 -0.231433
8.48284 0.93746 7.21389 0.070447 -0.035555 -0.116777
7.93907 1.17907 14.44864 -0.033889 0.004192 0.017894
5.82459 3.56938 3.47336 0.043840 -0.007679 -0.016661
5.85726 4.11193 10.79327 -0.278507 0.850728 -0.190138
8.26296 3.36034 5.36980 0.008860 0.066804 -0.091004
8.18496 3.43354 12.55287 0.021011 0.006913 0.018105
6.17059 6.58832 9.01652 -0.060840 -0.082513 0.102133
8.54518 5.86533 7.14066 0.071651 0.014274 0.010923
7.96290 6.38092 15.22493 -0.005070 0.002776 -0.028668
5.89578 8.44666 3.45139 0.049440 -0.009047 -0.000112
5.76001 8.98597 10.84576 0.364337 -0.646716 0.544880
8.36136 8.25931 5.29831 0.010805 0.004272 -0.110198
8.21271 8.33127 12.75381 0.023703 -0.006900 0.009621
9.40444 3.75670 15.25767 -0.005007 0.023617 0.002948
5.29410 2.10975 15.17602 0.017567 0.016407 -0.015462
5.51534 5.01994 16.27028 -0.203880 0.031142 -0.209755
0.70693 0.14143 2.41478 -0.016972 -0.015205 0.022812
0.80354 0.27316 10.26625 -0.115186 -0.003710 -0.047866
2.94701 2.33916 6.28181 0.005417 0.007367 0.037005
2.90115 1.80947 12.92769 -0.004052 0.014582 -0.013539
1.51405 2.61122 2.51433 0.000532 0.037568 0.012000
1.53129 2.68814 9.71572 -0.029283 -0.171849 -0.066838
4.08418 4.76374 6.26957 0.020895 -0.067780 -0.004798
3.50920 4.24190 13.93014 0.046716 -0.006339 0.036531
4.54227 3.00340 4.30632 0.032194 -0.020599 0.012662
4.37915 3.64663 11.25426 -0.512619 -0.676514 1.180054
2.17960 4.23687 4.54798 -0.037603 0.019888 0.021614
1.94952 3.96840 12.01890 0.022103 -0.009565 0.002845
2.61443 0.67776 8.34077 0.028093 -0.005848 -0.014109
1.48296 0.66108 14.94513 -0.022869 0.001487 -0.011998
0.14594 1.40314 7.86828 -0.037277 0.026712 -0.023400
8.74602 2.22944 15.43034 -0.012714 0.010371 0.003982
0.50429 5.06347 2.56386 -0.008754 -0.017710 0.024153
0.70026 5.12930 10.09721 -0.301157 0.185118 -0.501873
3.01379 7.22496 6.27768 -0.012996 0.050003 -0.006394
3.70416 6.70418 13.24692 0.118701 -0.022125 0.091851
1.62502 7.42434 2.49227 0.003189 0.006851 0.024761
1.41301 7.57706 9.64875 -0.033821 0.139669 0.049363
4.11910 9.66193 6.27926 0.020973 -0.023774 0.026522
3.68334 9.21003 13.84619 0.002853 -0.007715 -0.008401
4.65353 7.88023 4.34164 0.014931 0.004220 0.033153
4.29534 8.47306 11.32413 0.110825 -0.063657 0.025353
2.28489 9.10392 4.49575 -0.011718 0.025447 0.035827
1.83306 8.39878 12.16926 0.035874 -0.039409 -0.003247
2.70938 5.61923 8.39061 0.068208 0.020862 -0.069887
0.28934 6.25201 7.65414 -0.015102 0.067186 -0.079719
8.93064 5.20057 15.92999 -0.041627 -0.007967 -0.022117
5.44646 9.61874 2.44216 0.012278 -0.011083 0.015092
5.61774 0.77526 10.33697 0.069273 -0.056274 0.256815
7.97477 1.89250 6.00260 -0.026190 0.023632 0.042088
7.65820 1.95455 13.02992 0.011807 0.019609 -0.008301
6.34807 2.30089 2.53032 -0.009479 0.026322 0.007805
6.42912 3.15709 9.60395 0.087908 -0.052155 0.202582
8.57548 4.32833 6.63677 -0.010673 -0.086630 -0.030881
9.02276 4.15659 13.72219 0.008919 0.010250 0.005007
9.51132 3.20221 4.34874 0.052141 -0.032404 0.004820
9.23204 3.17467 11.40587 1.075808 -0.338667 -1.729491
6.98899 3.94268 4.55149 -0.044256 0.012921 0.015922
6.89154 4.23723 12.04856 0.017730 0.004083 -0.003158
7.40348 0.94330 8.42361 -0.098612 0.025357 0.086653
6.50675 0.96411 15.23799 -0.018351 0.028618 -0.027577
4.96210 1.80524 7.91040 0.078232 0.018231 0.096047
3.83211 1.48493 15.49724 0.000347 -0.014171 -0.031102
5.40975 4.75821 2.47045 -0.008000 -0.002578 -0.006899
5.73783 5.63544 10.25661 -0.190272 0.060642 -0.329067
8.05979 6.77225 5.88408 -0.032460 0.040078 0.009217
8.21065 6.98758 13.70137 0.063973 0.021866 -0.011709
6.38818 7.16377 2.51243 0.009006 0.018046 0.015017
6.32809 8.08806 9.62085 -0.013971 0.128367 -0.044504
8.67768 9.19784 6.59030 0.012155 -0.021998 0.022694
8.64484 9.52635 13.90857 0.022498 -0.010508 -0.018174
9.60864 8.12604 4.27782 0.060277 -0.026774 0.024289
9.13650 8.06737 11.37972 -0.711447 0.440373 1.641412
7.09137 8.85605 4.48321 -0.050715 0.036751 0.003896
6.76558 8.82071 12.15907 0.019409 -0.002866 0.003498
7.57319 6.05444 8.42243 -0.024613 -0.005192 0.000190
6.49966 5.66485 15.13706 0.129392 0.011062 0.009559
5.07830 6.63346 7.82361 0.012447 0.022559 -0.041480
4.06742 5.72953 15.91607 0.132504 -0.058503 0.133864
5.55414 3.38247 16.14262 0.056611 -0.053964 -0.052885
5.25118 2.54812 13.58052 0.003973 -0.049488 -0.021070
8.06069 7.56480 16.35444 -0.044650 -0.043387 -0.046582
1.17910 3.57821 15.80029 0.024749 -0.008553 0.000870
1.70202 6.24895 14.77850 0.029537 0.057909 0.133125
5.96507 5.34090 17.81788 -0.378598 0.224046 -0.202229
3.51290 6.78428 18.75017 -0.863841 0.338790 -1.513426
1.01464 1.08523 2.51103 0.002865 -0.016313 -0.013459
1.95568 2.89529 1.69761 0.007237 -0.015373 -0.005217
0.94436 5.95778 2.56480 0.010574 0.012158 -0.011933
2.05618 7.67303 1.65822 -0.000061 -0.016260 0.001039
5.78160 0.81113 2.52924 0.002094 -0.015292 -0.027676
6.72430 2.56641 1.67514 0.000044 -0.011992 0.003795
5.78424 5.68039 2.53562 0.012815 0.019682 -0.010944
6.77779 7.41649 1.65929 0.003727 -0.018573 0.004631
5.99580 2.17676 13.05586 0.007583 -0.003278 -0.033302
0.79900 0.10830 14.51918 -0.018657 -0.003658 0.002775
7.46589 8.32885 16.26323 0.032284 -0.025332 0.015334
1.46840 2.64489 15.85339 0.013821 -0.008275 0.007582
1.26733 5.93872 15.59234 0.044000 -0.011378 0.063972
6.90140 5.25026 18.05940 -0.036384 0.031261 -0.024287
4.34496 6.30529 18.74130 0.869823 -0.421366 0.351961
3.33461 6.78248 17.76006 -0.031802 0.142916 1.287987
-----------------------------------------------------------------------------------
total drift: 0.095927 0.036095 -0.010622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1440602592 eV
energy without entropy= -847.1556560968 energy(sigma->0) = -847.14792554
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.489 2.077
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.466 2.027
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.959 0.477 2.060
30 0.627 0.973 0.490 2.090
31 0.622 0.960 0.482 2.064
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 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
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 2.970 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.990 0.006 4.229
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
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 1.240 2.950 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.953 0.007 4.201
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 2.973 0.005 4.208
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 1.233 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 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.237 2.963 0.006 4.206
95 1.232 2.990 0.005 4.227
96 1.244 2.985 0.010 4.239
97 1.244 2.953 0.011 4.208
98 1.245 2.959 0.011 4.215
99 1.244 2.961 0.011 4.216
100 1.238 2.965 0.010 4.212
101 1.254 2.920 0.015 4.189
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 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.161 0.006 0.000 0.167
117 0.148 0.005 0.000 0.153
--------------------------------------------------
tot 108.13 239.28 16.11 363.51
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1042.118
User time (sec): 853.350
System time (sec): 188.768
Elapsed time (sec): 1043.532
Maximum memory used (kb): 941356.
Average memory used (kb): N/A
Minor page faults: 301661
Major page faults: 0
Voluntary context switches: 22810