./iterations/neb0_image01_iter46_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 11:00:25
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 0.087 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- 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 0.332 0.588 0.619- 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 1.63 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 0.655 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 0.216 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.693- 92 1.63 100 1.64 94 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 0.298 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 0.361 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 0.897 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 0.383 0.688 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- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.860 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 0.926 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 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 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 0.844 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 0.888 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 0.695 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 0.580 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 0.680- 31 1.64 10 1.66
95 0.572 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.579- 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 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.609 0.552 0.759- 115 0.97 31 1.64
101 0.363 0.694 0.799- 117 0.97 116 0.99
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 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.705 0.539 0.769- 100 0.97
116 0.452 0.645 0.801- 101 0.99
117 0.344 0.695 0.758- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302101180 0.087433330 0.608381320
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346250070 0.344172680 0.536118820
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332025030 0.588335490 0.618572800
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347806780 0.837642010 0.539396200
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814702360 0.121264660 0.616715990
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840215550 0.352771960 0.535867690
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817929860 0.654747720 0.649591990
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843216910 0.855392900 0.544389150
0.965375320 0.385708290 0.651265050
0.543386560 0.215813380 0.647419880
0.566192870 0.514290660 0.693421920
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297670320 0.185587750 0.551647930
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361130570 0.434910700 0.594756390
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200278350 0.407161700 0.513063840
0.268303470 0.069554680 0.356021960
0.151669510 0.068286860 0.637643960
0.014977020 0.143995640 0.335854020
0.897017120 0.229318700 0.658667610
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383433460 0.688484450 0.566485260
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377868420 0.945194110 0.590973340
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188776230 0.860384900 0.519335660
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917148790 0.533816910 0.679913030
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786156980 0.200973960 0.556159240
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926253590 0.427031330 0.585725400
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707456220 0.435026360 0.514226770
0.759774050 0.096805540 0.359557990
0.667726980 0.098421650 0.650157430
0.509230030 0.185260820 0.337651730
0.393239030 0.152018780 0.661278330
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844379310 0.717482090 0.584707620
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887586880 0.978098010 0.593584440
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694543420 0.905275460 0.518991390
0.777189760 0.621330640 0.359507640
0.668679410 0.579910010 0.645499100
0.521155360 0.680751250 0.333947090
0.417917480 0.587053070 0.679610250
0.571551840 0.346213640 0.688608140
0.538820130 0.260455130 0.579275600
0.826963160 0.775646470 0.697960630
0.121412430 0.366890430 0.674257540
0.177375000 0.643140610 0.632305350
0.609330420 0.552059300 0.759102670
0.362983560 0.694031890 0.798989640
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
0.615879370 0.223391680 0.556919290
0.081303010 0.011294840 0.619708950
0.766819020 0.854712880 0.694396230
0.150895890 0.271030330 0.676621280
0.131305810 0.609152200 0.666340830
0.705130850 0.539267050 0.769459830
0.451639170 0.644797460 0.800964310
0.344271060 0.695246890 0.758264190
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
0.30210118 0.08743333 0.60838132
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34625007 0.34417268 0.53611882
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33202503 0.58833549 0.61857280
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34780678 0.83764201 0.53939620
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81470236 0.12126466 0.61671599
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84021555 0.35277196 0.53586769
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81792986 0.65474772 0.64959199
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84321691 0.85539290 0.54438915
0.96537532 0.38570829 0.65126505
0.54338656 0.21581338 0.64741988
0.56619287 0.51429066 0.69342192
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29767032 0.18558775 0.55164793
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36113057 0.43491070 0.59475639
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20027835 0.40716170 0.51306384
0.26830347 0.06955468 0.35602196
0.15166951 0.06828686 0.63764396
0.01497702 0.14399564 0.33585402
0.89701712 0.22931870 0.65866761
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38343346 0.68848445 0.56648526
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37786842 0.94519411 0.59097334
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18877623 0.86038490 0.51933566
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91714879 0.53381691 0.67991303
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78615698 0.20097396 0.55615924
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92625359 0.42703133 0.58572540
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70745622 0.43502636 0.51422677
0.75977405 0.09680554 0.35955799
0.66772698 0.09842165 0.65015743
0.50923003 0.18526082 0.33765173
0.39323903 0.15201878 0.66127833
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84437931 0.71748209 0.58470762
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88758688 0.97809801 0.59358444
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69454342 0.90527546 0.51899139
0.77718976 0.62133064 0.35950764
0.66867941 0.57991001 0.64549910
0.52115536 0.68075125 0.33394709
0.41791748 0.58705307 0.67961025
0.57155184 0.34621364 0.68860814
0.53882013 0.26045513 0.57927560
0.82696316 0.77564647 0.69796063
0.12141243 0.36689043 0.67425754
0.17737500 0.64314061 0.63230535
0.60933042 0.55205930 0.75910267
0.36298356 0.69403189 0.79898964
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
0.61587937 0.22339168 0.55691929
0.08130301 0.01129484 0.61970895
0.76681902 0.85471288 0.69439623
0.15089589 0.27103033 0.67662128
0.13130581 0.60915220 0.66634083
0.70513085 0.53926705 0.76945983
0.45163917 0.64479746 0.80096431
0.34427106 0.69524689 0.75826419
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94377057 0.85197835 14.25296288
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37397148 3.35372873 12.56002016
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23535814 5.73292928 14.49172562
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38914056 8.16225179 12.63680157
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93872050 1.18164165 14.44822486
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18732919 3.43752287 12.55413676
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97017029 6.38007130 15.21843327
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21657540 8.33522214 12.75377480
9.40692604 3.75846500 15.25762919
5.29493252 2.10295464 15.16754577
5.51716451 5.01141276 16.24526685
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90059485 1.80842642 12.92383118
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51897184 4.23790903 13.93376238
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95157633 3.96751390 12.01989546
2.61443487 0.67776306 8.34076855
1.47791624 0.66540902 14.93851865
0.14594088 1.40313959 7.86828051
8.74082186 2.23455479 15.43105399
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73629833 6.70881280 13.27143540
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68207080 9.21027387 13.84513430
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83949599 8.38386579 12.16682966
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93699130 5.20168279 15.92878489
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66056518 1.95835458 13.02952070
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02571138 4.16112993 13.72218724
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89367979 4.23903606 12.04714021
7.40348147 0.94330416 8.42360953
6.50654537 0.95905205 15.23168022
4.96210037 1.80524071 7.91039668
3.83184694 1.48131964 15.49221711
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22790220 6.99137508 13.69834301
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64893059 9.53090000 13.90630631
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76785334 8.82129377 12.15876421
7.57318572 6.05444458 8.42242995
6.51582615 5.65082871 15.12254636
5.07830460 6.63345802 7.82360556
4.07232166 5.72043297 15.92169146
5.56938403 3.37361650 16.13249115
5.25043577 2.53795813 13.57108339
8.05819366 7.55814741 16.35159829
1.18308157 3.57509775 15.79628988
1.72839876 6.26696791 14.81344740
5.93751060 5.37944248 17.78401444
3.53702796 6.76286883 18.71847361
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
6.00132566 2.17680002 13.04732691
0.79224255 0.11006054 14.51834297
7.47212991 8.32859581 16.26809267
1.47037784 2.64100627 15.85166683
1.27948583 5.93577397 15.61081974
6.87102064 5.25479070 18.02665867
4.40091660 6.28311279 18.76473555
3.35468738 6.77470818 17.76437080
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1349
Maximum index for augmentation-charges 1351 (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) : 0.4231424E+04 (-0.2386330E+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 = 45883.20477913
-Hartree energ DENC = -75989.05565045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79176408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00772771
eigenvalues EBANDS = -1935.56898275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.42409870 eV
energy without entropy = 4231.43182641 energy(sigma->0) = 4231.42667460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662109E+04 (-0.4559069E+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 = 45883.20477913
-Hartree energ DENC = -75989.05565045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79176408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01941939
eigenvalues EBANDS = -6597.70506215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.68483360 eV
energy without entropy = -430.70425299 energy(sigma->0) = -430.69130673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127828E+03 (-0.5105710E+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 = 45883.20477913
-Hartree energ DENC = -75989.05565045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79176408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187031
eigenvalues EBANDS = -7110.48033926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46765978 eV
energy without entropy = -943.47953009 energy(sigma->0) = -943.47161655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221324E+02 (-0.1216772E+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 = 45883.20477913
-Hartree energ DENC = -75989.05565045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79176408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01182789
eigenvalues EBANDS = -7122.69353372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68089666 eV
energy without entropy = -955.69272455 energy(sigma->0) = -955.68483929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4013021E+00 (-0.4007505E+00)
number of electron 559.9999912 magnetization
augmentation part 51.8841187 magnetization
Broyden mixing:
rms(total) = 0.81240E+01 rms(broyden)= 0.81184E+01
rms(prec ) = 0.84356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -75989.05565045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79176408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181875
eigenvalues EBANDS = -7123.09482667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.08219876 eV
energy without entropy = -956.09401751 energy(sigma->0) = -956.08613834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080485E+03 (-0.4710047E+02)
number of electron 559.9999931 magnetization
augmentation part 42.2396519 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77294.03776772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76200617
PAW double counting = 45911.77541700 -45515.13787944
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.32901835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03369640 eV
energy without entropy = -848.04529221 energy(sigma->0) = -848.03756167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4629920E+00 (-0.1439458E+01)
number of electron 559.9999931 magnetization
augmentation part 41.5617727 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77502.10521320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90858245
PAW double counting = 65566.71891462 -65169.74626018
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.28027405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57070440 eV
energy without entropy = -847.58230024 energy(sigma->0) = -847.57456968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3367415E+00 (-0.9624075E-01)
number of electron 559.9999931 magnetization
augmentation part 41.7752205 magnetization
Broyden mixing:
rms(total) = 0.59225E+00 rms(broyden)= 0.59223E+00
rms(prec ) = 0.60954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0863 1.0863 2.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77599.19696599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.88627194
PAW double counting = 75625.14512760 -75228.22689984
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.77504256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23396289 eV
energy without entropy = -847.24555873 energy(sigma->0) = -847.23782817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4571978E-01 (-0.4104931E-01)
number of electron 559.9999931 magnetization
augmentation part 41.7000167 magnetization
Broyden mixing:
rms(total) = 0.85567E-01 rms(broyden)= 0.85522E-01
rms(prec ) = 0.96167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
2.5227 1.0367 1.0367 1.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77723.18039182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79174332
PAW double counting = 83447.94538993 -83051.60047646
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.07805403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18824311 eV
energy without entropy = -847.19983895 energy(sigma->0) = -847.19210839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6485711E-02 (-0.7046811E-02)
number of electron 559.9999931 magnetization
augmentation part 41.6574085 magnetization
Broyden mixing:
rms(total) = 0.59107E-01 rms(broyden)= 0.59078E-01
rms(prec ) = 0.67355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.5557 1.6605 1.0259 1.0259 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77746.42940031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35109770
PAW double counting = 83025.68696342 -82629.30546445
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.43147113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19472882 eV
energy without entropy = -847.20632466 energy(sigma->0) = -847.19859410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1587275E-03 (-0.6465013E-03)
number of electron 559.9999931 magnetization
augmentation part 41.6706987 magnetization
Broyden mixing:
rms(total) = 0.33268E-01 rms(broyden)= 0.33265E-01
rms(prec ) = 0.42164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.5024 2.2631 1.0304 1.0304 1.0190 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77757.19183247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45522825
PAW double counting = 82810.69937761 -82414.23602735
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.85486209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19457009 eV
energy without entropy = -847.20616594 energy(sigma->0) = -847.19843537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1431514E-02 (-0.7012530E-03)
number of electron 559.9999931 magnetization
augmentation part 41.6712448 magnetization
Broyden mixing:
rms(total) = 0.11679E-01 rms(broyden)= 0.11667E-01
rms(prec ) = 0.20757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.9622 2.5198 1.1496 1.1496 0.9072 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77774.27481233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59615744
PAW double counting = 82486.68924987 -82090.15838376
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.98175879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19600161 eV
energy without entropy = -847.20759745 energy(sigma->0) = -847.19986689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3402107E-02 (-0.4415416E-03)
number of electron 559.9999931 magnetization
augmentation part 41.6763742 magnetization
Broyden mixing:
rms(total) = 0.13483E-01 rms(broyden)= 0.13478E-01
rms(prec ) = 0.17581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
3.1361 2.5400 1.1436 1.1436 1.1491 1.1491 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77786.84050776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66651148
PAW double counting = 82391.80443107 -81995.22579880
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.53758567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19940371 eV
energy without entropy = -847.21099956 energy(sigma->0) = -847.20326899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3964492E-02 (-0.2819385E-03)
number of electron 559.9999931 magnetization
augmentation part 41.6756137 magnetization
Broyden mixing:
rms(total) = 0.94258E-02 rms(broyden)= 0.94175E-02
rms(prec ) = 0.12283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
3.4800 2.4454 2.2099 1.1412 1.1412 0.8975 1.0326 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77794.02679452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69238815
PAW double counting = 82440.62134310 -82044.04302287
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.38082802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20336820 eV
energy without entropy = -847.21496405 energy(sigma->0) = -847.20723349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4844507E-02 (-0.1219361E-03)
number of electron 559.9999931 magnetization
augmentation part 41.6735359 magnetization
Broyden mixing:
rms(total) = 0.36274E-02 rms(broyden)= 0.36212E-02
rms(prec ) = 0.54217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
4.8389 2.7743 2.4839 1.0801 1.0801 1.0852 1.0852 0.9237 0.9237 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77802.51782980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72617435
PAW double counting = 82540.04345431 -82143.47338262
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.92017492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20821271 eV
energy without entropy = -847.21980856 energy(sigma->0) = -847.21207799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2229148E-02 (-0.4033242E-04)
number of electron 559.9999931 magnetization
augmentation part 41.6722944 magnetization
Broyden mixing:
rms(total) = 0.37013E-02 rms(broyden)= 0.37000E-02
rms(prec ) = 0.43614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
5.3598 2.8317 2.4702 1.0295 1.0295 1.2387 1.0270 1.0270 1.1023 0.9547
0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77806.66235936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73089920
PAW double counting = 82555.13084682 -82158.56468779
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.77868670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21044186 eV
energy without entropy = -847.22203770 energy(sigma->0) = -847.21430714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1070957E-02 (-0.2123113E-04)
number of electron 559.9999931 magnetization
augmentation part 41.6724794 magnetization
Broyden mixing:
rms(total) = 0.25726E-02 rms(broyden)= 0.25708E-02
rms(prec ) = 0.30298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
5.6650 2.8302 2.4586 1.3193 1.3193 1.2813 1.0556 1.0556 0.8680 0.8680
0.9956 0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77807.75901231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72581163
PAW double counting = 82539.58604175 -82143.02053262
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.67736723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21151282 eV
energy without entropy = -847.22310866 energy(sigma->0) = -847.21537810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.7010434E-03 (-0.2859568E-05)
number of electron 559.9999931 magnetization
augmentation part 41.6727388 magnetization
Broyden mixing:
rms(total) = 0.13583E-02 rms(broyden)= 0.13581E-02
rms(prec ) = 0.17259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
6.9120 3.2419 2.5534 2.4800 0.9705 0.9705 1.1757 1.1757 0.8698 1.0476
1.0476 0.9685 0.9685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77808.41468554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72281598
PAW double counting = 82529.23355322 -82132.66879181
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.01865167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21221386 eV
energy without entropy = -847.22380971 energy(sigma->0) = -847.21607914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5604443E-03 (-0.4286215E-05)
number of electron 559.9999931 magnetization
augmentation part 41.6730679 magnetization
Broyden mixing:
rms(total) = 0.71748E-03 rms(broyden)= 0.71668E-03
rms(prec ) = 0.85910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
7.1166 3.4164 2.6105 2.4809 1.2308 1.2308 0.9874 0.9874 1.0244 1.0244
0.8651 0.8651 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77809.12979498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72024229
PAW double counting = 82521.86434925 -82125.30036839
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.30074845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21277431 eV
energy without entropy = -847.22437015 energy(sigma->0) = -847.21663959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.8771948E-04 (-0.3029131E-05)
number of electron 559.9999931 magnetization
augmentation part 41.6728007 magnetization
Broyden mixing:
rms(total) = 0.66887E-03 rms(broyden)= 0.66779E-03
rms(prec ) = 0.74641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
7.3438 3.5462 2.7995 2.4782 1.2617 1.2617 0.9829 0.9829 1.1388 1.1073
0.9272 0.9272 0.9598 0.8297 0.7036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77809.25770270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72285977
PAW double counting = 82523.75125395 -82127.18703209
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.17578692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21286202 eV
energy without entropy = -847.22445787 energy(sigma->0) = -847.21672731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3589001E-04 (-0.3175713E-06)
number of electron 559.9999931 magnetization
augmentation part 41.6729333 magnetization
Broyden mixing:
rms(total) = 0.57735E-03 rms(broyden)= 0.57731E-03
rms(prec ) = 0.62681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
7.4426 3.7705 2.8121 2.4490 1.6919 1.2237 1.2237 1.0513 1.0513 0.8656
0.8952 0.8952 0.9511 0.9511 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77809.30401940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72268709
PAW double counting = 82523.13359067 -82126.56830487
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.13039738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21289791 eV
energy without entropy = -847.22449376 energy(sigma->0) = -847.21676320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2084589E-04 (-0.2136110E-06)
number of electron 559.9999931 magnetization
augmentation part 41.6729804 magnetization
Broyden mixing:
rms(total) = 0.26635E-03 rms(broyden)= 0.26624E-03
rms(prec ) = 0.30163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9000
7.7839 4.6732 2.9247 2.5010 2.2229 0.9855 0.9855 1.2309 1.2309 0.9821
0.9821 1.0193 1.0193 1.0292 1.0292 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77809.34980968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72321251
PAW double counting = 82525.43143481 -82128.86556910
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.08573326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21291876 eV
energy without entropy = -847.22451460 energy(sigma->0) = -847.21678404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8505413E-05 (-0.1648557E-06)
number of electron 559.9999931 magnetization
augmentation part 41.6729804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.20477913
-Hartree energ DENC = -77809.41068711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72395870
PAW double counting = 82525.89432660 -82129.32824455
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.02582687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21292727 eV
energy without entropy = -847.22452311 energy(sigma->0) = -847.21679255
--------------------------------------------------------------------------------------------------------
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 -90.3085 2 -90.2979 3 -90.2436 4 -89.9474 5 -90.0631
6 -90.2165 7 -90.4232 8 -90.1751 9 -90.2374 10 -90.2010
11 -89.9181 12 -90.4429 13 -90.2032 14 -90.3723 15 -90.4577
16 -90.2792 17 -91.1969 18 -89.9639 19 -90.3989 20 -90.1881
21 -90.4775 22 -90.2409 23 -90.1682 24 -90.6671 25 -89.9412
26 -90.5862 27 -90.1814 28 -91.1992 29 -90.7879 30 -90.7117
31 -90.5174 32 -75.4324 33 -76.3199 34 -76.1482 35 -75.9993
36 -76.4479 37 -76.1212 38 -76.1393 39 -75.9538 40 -76.0565
41 -76.2337 42 -76.0641 43 -75.6990 44 -76.1948 45 -76.3133
46 -76.1957 47 -76.7619 48 -75.4620 49 -75.9660 50 -76.0983
51 -76.1911 52 -76.4121 53 -76.2024 54 -76.1560 55 -76.2161
56 -76.0432 57 -76.3504 58 -76.0430 59 -76.3572 60 -76.1148
61 -76.0671 62 -76.5146 63 -75.4647 64 -76.5177 65 -76.1305
66 -76.9473 67 -76.5037 68 -76.4312 69 -76.1131 70 -76.6074
71 -76.0666 72 -76.3747 73 -76.0518 74 -76.5519 75 -76.2730
76 -76.7978 77 -76.2895 78 -76.4003 79 -75.4919 80 -76.1104
81 -76.0840 82 -76.5207 83 -76.4845 84 -76.2448 85 -76.1566
86 -76.9571 87 -76.0413 88 -76.5386 89 -76.0334 90 -76.4952
91 -76.1764 92 -76.3088 93 -76.1863 94 -76.2927 95 -76.6277
96 -76.6095 97 -76.3004 98 -76.4004 99 -76.0461 100 -76.4926
101 -74.6880 102 -38.9202 103 -40.6569 104 -38.9557 105 -40.6048
106 -38.9381 107 -40.7096 108 -38.9672 109 -40.6868 110 -40.5014
111 -40.3225 112 -40.5643 113 -40.2905 114 -40.1723 115 -40.7226
116 -38.4586 117 -38.7645
E-fermi : -1.1970 XC(G=0): -6.1507 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1969 2.00000
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258 -3.1308 2.00000
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263 -3.0280 2.00000
264 -3.0058 2.00000
265 -2.9945 2.00000
266 -2.9802 2.00000
267 -2.9654 2.00000
268 -2.9452 2.00000
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270 -2.8398 2.00000
271 -2.8047 2.00000
272 -2.7457 2.00000
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274 -2.6890 2.00000
275 -2.6536 2.00000
276 -2.5559 2.00000
277 -2.4972 2.00000
278 -2.4516 2.00000
279 -2.4195 2.00000
280 -1.3653 1.99992
281 2.5467 -0.00000
282 3.1388 -0.00000
283 3.6241 -0.00000
284 4.0164 -0.00000
285 4.3721 0.00000
286 4.4675 0.00000
287 4.4979 0.00000
288 4.5654 0.00000
289 4.6107 0.00000
290 4.8094 0.00000
291 4.8377 0.00000
292 5.1005 0.00000
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294 5.1937 0.00000
295 5.2398 0.00000
296 5.2912 0.00000
297 5.3642 0.00000
298 5.3784 0.00000
299 5.4516 0.00000
300 5.4850 0.00000
301 5.5913 0.00000
302 5.6367 0.00000
303 5.7097 0.00000
304 5.7138 0.00000
305 5.8496 0.00000
306 5.9076 0.00000
307 5.9889 0.00000
308 6.0310 0.00000
309 6.0844 0.00000
310 6.1152 0.00000
311 6.1911 0.00000
312 6.2231 0.00000
313 6.2500 0.00000
314 6.2619 0.00000
315 6.3387 0.00000
316 6.3502 0.00000
317 6.3641 0.00000
318 6.4117 0.00000
319 6.4528 0.00000
320 6.5147 0.00000
321 6.5482 0.00000
322 6.5591 0.00000
323 6.5776 0.00000
324 6.5921 0.00000
325 6.6322 0.00000
326 6.6535 0.00000
327 6.6644 0.00000
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331 6.8250 0.00000
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333 6.8532 0.00000
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335 6.8807 0.00000
336 6.9238 0.00000
337 6.9933 0.00000
338 6.9981 0.00000
339 7.0381 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 37.412 -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
13.355 -7.077 0.200 0.017 0.073 -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
0.073 -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 0.005 -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 0.665
------------------------ 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 57546.42689 57487.59083-69151.00151 -99.16350 440.40254 -166.04184
Hartree 67485.62027 67190.27783-56866.36805 -6.91316 465.28030 -108.42168
E(xc) -2610.88553 -2609.40012 -2611.00402 0.53468 -0.15482 -0.35396
Local ************************118115.37956 108.41849 -924.52184 244.90270
n-local -800.10917 -795.24620 -780.64359 -10.88135 -4.07143 -0.14483
augment 335.33781 332.16060 329.58949 1.11390 1.56362 1.89448
Kinetic 10530.85604 10479.09891 10439.10485 15.05123 23.59211 26.95318
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5274279 -24.8664910 -41.3460855 8.1602930 2.0904940 -1.2119561
in kB -13.3442250 -17.9098822 -29.7791723 5.8773828 1.5056608 -0.8729012
external PRESSURE = -20.3444265 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 0.734E+02 -.440E+01 -.103E+02 -.733E+02 -.452E+00 -.750E+00 -.361E-01 -.210E-04 -.116E-03 -.241E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.767E-01 -.258E+00 -.308E+00 -.215E-04 -.605E-04 0.168E-03
0.449E+02 0.563E+02 -.458E+03 -.449E+02 -.574E+02 0.458E+03 -.339E-01 0.106E+01 0.285E+00 0.157E-04 -.291E-03 0.418E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.832E-04 -.751E-05 0.146E-03
0.183E+02 0.710E-02 -.777E+02 -.154E+02 0.139E+01 0.782E+02 -.286E+01 -.862E+00 -.110E+01 -.926E-04 -.665E-04 -.452E-03
0.814E+01 0.281E+00 0.375E+03 -.797E+01 -.982E-01 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.703E-04 -.326E-04 0.359E-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 -.367E-03 0.801E-04
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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 0.239E-04 -.321E-03 -.104E-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 0.103E-04 -.240E-04 -.215E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.794E-05 -.576E-04 -.318E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.168E-04 -.342E-05 0.112E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.116E-04 0.759E-04 -.121E-03
-.351E+02 0.371E+02 -.270E+02 0.410E+02 -.399E+02 0.226E+02 -.586E+01 0.279E+01 0.432E+01 -.247E-04 -.406E-04 0.297E-04
0.457E+02 0.544E+02 -.971E+02 -.515E+02 -.590E+02 0.938E+02 0.582E+01 0.463E+01 0.330E+01 -.975E-05 -.109E-03 0.756E-04
0.466E+02 -.766E+02 -.146E+03 -.516E+02 0.832E+02 0.146E+03 0.493E+01 -.667E+01 0.448E+00 -.852E-04 -.175E-04 0.140E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.773E+01 -.580E+00 0.479E-04 -.604E-04 0.273E-03
0.327E+02 -.109E+01 -.203E+03 -.367E+02 -.161E+01 0.209E+03 0.401E+01 0.269E+01 -.676E+01 -.186E-05 0.559E-04 0.366E-03
-.878E+02 0.985E+01 -.165E+03 0.956E+02 -.108E+02 0.167E+03 -.791E+01 0.954E+00 -.231E+01 -.369E-04 0.750E-04 0.127E-03
-.539E+02 0.231E+02 -.123E+03 0.603E+02 -.265E+02 0.124E+03 -.685E+01 0.377E+01 -.582E+00 -.165E-03 0.872E-04 0.122E-03
0.343E+02 -.240E+02 -.540E+02 -.361E+02 0.242E+02 0.457E+02 0.174E+01 -.200E+00 0.814E+01 -.637E-04 0.683E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.190E+02 0.102E+03 -.533E-12 -.220E-12 0.222E-11 0.138E+03 0.191E+02 -.102E+03 -.659E-03 0.999E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017344 0.085907 0.066212
3.65212 1.18156 7.18930 -0.084897 -0.053350 -0.083191
2.94377 0.85198 14.25296 -0.013599 0.009768 -0.010674
0.98910 3.84707 3.50002 -0.006856 -0.017709 -0.035694
0.92085 3.69558 10.83033 -0.017643 0.533524 -0.553133
3.43530 3.58730 5.34971 -0.010877 0.012535 -0.086281
3.37397 3.35373 12.56002 -0.000217 0.000990 -0.008496
1.26609 6.12413 8.94221 -0.111409 -0.230103 0.231699
3.70954 6.05660 7.17783 -0.031552 0.002614 0.034804
3.23536 5.73293 14.49173 -0.025141 0.028627 -0.023031
1.11662 8.70475 3.42756 0.001021 -0.009367 -0.043678
0.87078 8.50959 10.85368 0.427239 -0.226155 -0.012204
3.51474 8.46827 5.34655 -0.020249 -0.031515 -0.095465
3.38914 8.16225 12.63680 0.004863 -0.012782 0.009202
6.09869 1.66134 9.05363 0.034097 -0.040122 -0.230811
8.48284 0.93746 7.21389 0.067530 -0.036640 -0.118071
7.93872 1.18164 14.44822 0.013982 -0.005010 -0.014385
5.82459 3.56938 3.47336 0.043832 -0.007727 -0.016214
5.85726 4.11193 10.79327 -0.260634 0.857628 -0.188165
8.26296 3.36034 5.36980 0.008984 0.067646 -0.090887
8.18733 3.43752 12.55414 0.008163 0.003370 -0.005292
6.17059 6.58832 9.01652 -0.060745 -0.081880 0.103802
8.54518 5.86533 7.14066 0.072515 0.015020 0.012154
7.97017 6.38007 15.21843 0.019416 -0.003697 -0.024297
5.89578 8.44666 3.45139 0.049337 -0.008953 0.000347
5.76001 8.98597 10.84576 0.389150 -0.650947 0.561232
8.36136 8.25931 5.29831 0.010850 0.003574 -0.110113
8.21658 8.33522 12.75377 0.004238 -0.003879 -0.009615
9.40693 3.75847 15.25763 0.022922 -0.001781 0.004854
5.29493 2.10295 15.16755 -0.010498 -0.015165 -0.023498
5.51716 5.01141 16.24527 -0.178586 0.067885 -0.177385
0.70693 0.14143 2.41478 -0.017036 -0.015151 0.022783
0.80354 0.27316 10.26625 -0.107502 -0.016213 -0.018315
2.94701 2.33916 6.28181 0.005193 0.007067 0.037260
2.90059 1.80843 12.92383 -0.019797 -0.011420 -0.001844
1.51405 2.61122 2.51433 0.000545 0.037653 0.011990
1.53129 2.68814 9.71572 -0.029844 -0.172132 -0.065536
4.08418 4.76374 6.26957 0.020845 -0.068309 -0.005360
3.51897 4.23791 13.93376 -0.012559 -0.012443 -0.038922
4.54227 3.00340 4.30632 0.032265 -0.020602 0.012431
4.37915 3.64663 11.25426 -0.485976 -0.667229 1.154732
2.17960 4.23687 4.54798 -0.037615 0.019816 0.021538
1.95158 3.96751 12.01990 -0.009127 0.004706 -0.017479
2.61443 0.67776 8.34077 0.025551 -0.005472 -0.012314
1.47792 0.66541 14.93852 -0.000560 0.000168 -0.006879
0.14594 1.40314 7.86828 -0.035272 0.025706 -0.019539
8.74082 2.23455 15.43105 -0.000485 0.001922 0.008253
0.50429 5.06347 2.56386 -0.008834 -0.017688 0.024153
0.70026 5.12930 10.09721 -0.298087 0.177553 -0.493250
3.01379 7.22496 6.27768 -0.012901 0.050408 -0.006994
3.73630 6.70881 13.27144 0.003358 0.019706 -0.027768
1.62502 7.42434 2.49227 0.003266 0.006909 0.024706
1.41301 7.57706 9.64875 -0.043291 0.133944 0.023194
4.11910 9.66193 6.27926 0.020794 -0.023290 0.026699
3.68207 9.21027 13.84513 0.001370 0.008296 -0.004001
4.65353 7.88023 4.34164 0.015111 0.004365 0.032826
4.29534 8.47306 11.32413 0.138172 -0.081824 0.032360
2.28489 9.10392 4.49575 -0.011746 0.025646 0.035710
1.83950 8.38387 12.16683 -0.007334 -0.037492 -0.017682
2.70938 5.61923 8.39061 0.068935 0.019165 -0.070427
0.28934 6.25201 7.65414 -0.016965 0.064768 -0.081529
8.93699 5.20168 15.92878 -0.019046 0.015621 0.002454
5.44646 9.61874 2.44216 0.012234 -0.010971 0.014863
5.61774 0.77526 10.33697 0.067773 -0.056663 0.256981
7.97477 1.89250 6.00260 -0.025825 0.023391 0.042411
7.66057 1.95835 13.02952 0.004218 0.009906 0.007296
6.34807 2.30089 2.53032 -0.009535 0.026412 0.007553
6.42912 3.15709 9.60395 0.086307 -0.053757 0.202421
8.57548 4.32833 6.63677 -0.010919 -0.087478 -0.031494
9.02571 4.16113 13.72219 0.018919 -0.001278 -0.006017
9.51132 3.20221 4.34874 0.052025 -0.032490 0.004806
9.23204 3.17467 11.40587 1.097747 -0.330447 -1.732095
6.98899 3.94268 4.55149 -0.044456 0.012878 0.015577
6.89368 4.23904 12.04714 -0.001443 0.006080 0.000192
7.40348 0.94330 8.42361 -0.097719 0.025412 0.086158
6.50655 0.95905 15.23168 -0.013607 -0.008081 -0.011777
4.96210 1.80524 7.91040 0.077650 0.018066 0.095760
3.83185 1.48132 15.49222 0.028602 0.032271 -0.014890
5.40975 4.75821 2.47045 -0.008087 -0.002449 -0.007456
5.73783 5.63544 10.25661 -0.195273 0.061570 -0.331072
8.05979 6.77225 5.88408 -0.032615 0.040536 0.008634
8.22790 6.99138 13.69834 0.017154 -0.017372 0.035150
6.38818 7.16377 2.51243 0.008925 0.017972 0.014684
6.32809 8.08806 9.62085 -0.013720 0.128317 -0.046245
8.67768 9.19784 6.59030 0.012359 -0.021133 0.022945
8.64893 9.53090 13.90631 0.013698 0.006056 -0.003633
9.60864 8.12604 4.27782 0.060228 -0.026606 0.024182
9.13650 8.06737 11.37972 -0.656776 0.472309 1.599160
7.09137 8.85605 4.48321 -0.050848 0.036907 0.003663
6.76785 8.82129 12.15876 0.010993 -0.000489 0.005987
7.57319 6.05444 8.42243 -0.024534 -0.005447 -0.000412
6.51583 5.65083 15.12255 0.015686 -0.013495 -0.056957
5.07830 6.63346 7.82361 0.012052 0.022482 -0.042322
4.07232 5.72043 15.92169 0.137730 -0.064181 0.035465
5.56938 3.37362 16.13249 0.040739 -0.009822 -0.028415
5.25044 2.53796 13.57108 0.004508 -0.049711 -0.016374
8.05819 7.55815 16.35160 -0.012650 -0.024435 -0.010828
1.18308 3.57510 15.79629 0.003108 -0.009446 -0.005642
1.72840 6.26697 14.81345 -0.026948 0.027864 -0.003260
5.93751 5.37944 17.78401 -0.035282 0.098273 0.029663
3.53703 6.76287 18.71847 0.439469 -0.213430 0.299005
1.01464 1.08523 2.51103 0.002833 -0.016253 -0.013551
1.95568 2.89529 1.69761 0.007092 -0.015328 -0.005341
0.94436 5.95778 2.56480 0.010519 0.012225 -0.012013
2.05618 7.67303 1.65822 -0.000219 -0.016191 0.000949
5.78160 0.81113 2.52924 0.002053 -0.015282 -0.027709
6.72430 2.56641 1.67514 0.000109 -0.011987 0.003852
5.78424 5.68039 2.53562 0.012804 0.019791 -0.010842
6.77779 7.41649 1.65929 0.003830 -0.018445 0.004712
6.00133 2.17680 13.04733 -0.004036 -0.004694 -0.020015
0.79224 0.11006 14.51834 -0.008203 -0.003948 -0.001346
7.47213 8.32860 16.26809 0.003234 -0.015578 -0.002740
1.47038 2.64101 15.85167 0.004796 0.002764 0.001246
1.27949 5.93577 15.61082 0.065947 -0.016084 0.071920
6.87102 5.25479 18.02666 -0.067625 0.040945 0.056434
4.40092 6.28311 18.76474 -0.501043 0.314721 -0.047797
3.35469 6.77471 17.76437 -0.017980 -0.010640 -0.108402
-----------------------------------------------------------------------------------
total drift: 0.100542 0.029299 -0.003305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2129272661 eV
energy without entropy= -847.2245231102 energy(sigma->0) = -847.21679255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.969 0.492 2.085
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 0.621 0.980 0.511 2.113
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 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.029
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.901 0.440 1.942
29 0.624 0.959 0.477 2.061
30 0.627 0.974 0.491 2.092
31 0.625 0.969 0.490 2.084
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 3.000 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 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 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 2.988 0.005 4.227
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 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
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 4.197
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 1.237 2.997 0.006 4.241
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 2.974 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 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.238 2.969 0.006 4.213
95 1.233 2.990 0.005 4.227
96 1.244 2.986 0.010 4.240
97 1.243 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.011 4.216
100 1.240 2.964 0.010 4.215
101 1.250 2.929 0.015 4.194
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 0.148 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 0.151 0.005 0.000 0.157
117 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.31 16.12 363.55
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1051.906
User time (sec): 867.667
System time (sec): 184.239
Elapsed time (sec): 1054.346
Maximum memory used (kb): 944188.
Average memory used (kb): N/A
Minor page faults: 285270
Major page faults: 0
Voluntary context switches: 23552