iterations/neb0_image01_iter39_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 08:35:27
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 1.64
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 1.67 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 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.694- 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 0.861 0.519- 14 1.64 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- 17 1.64 21 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 0.844 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 0.887 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 1.67
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 0.668 0.580 0.646- 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 0.571 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.579- 110 0.98 30 1.65
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 0.610 0.551 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 116 0.97 117 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 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 0.706 0.539 0.770- 100 0.97
116 0.450 0.645 0.801- 101 0.97
117 0.343 0.696 0.758- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302160330 0.087490410 0.608431560
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346169980 0.344254490 0.536121450
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332079910 0.588368730 0.618614950
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347611300 0.837632070 0.539415760
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814643120 0.121190780 0.616717070
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840153580 0.352622780 0.535865890
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817951920 0.654889250 0.649612980
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843117770 0.855314890 0.544356230
0.965326980 0.385686360 0.651296640
0.543239430 0.215964030 0.647502080
0.566087700 0.514402490 0.693645210
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297784940 0.185540640 0.551710090
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361036630 0.434831250 0.594777410
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200189970 0.407122960 0.513040650
0.268303470 0.069554680 0.356021960
0.151818750 0.068197080 0.637701730
0.014977020 0.143995640 0.335854020
0.897112910 0.229242190 0.658638190
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.382720370 0.688348900 0.566338550
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377900880 0.945226910 0.590994400
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188581640 0.860957910 0.519363310
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916782930 0.533800530 0.679890570
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786089940 0.200823440 0.556170200
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926096230 0.426996590 0.585750320
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707425680 0.434993850 0.514236100
0.759774050 0.096805540 0.359557990
0.667624010 0.098723300 0.650238610
0.509230030 0.185260820 0.337651730
0.393338110 0.152007990 0.661339230
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843905010 0.717401280 0.584742950
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887459310 0.978019670 0.593613960
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694498170 0.905248700 0.518998210
0.777189760 0.621330640 0.359507640
0.668467670 0.580329880 0.645811800
0.521155360 0.680751250 0.333947090
0.417901980 0.587232260 0.679729720
0.571061950 0.346344340 0.688726400
0.538922450 0.260807710 0.579427200
0.826944930 0.775772520 0.697961960
0.121344700 0.366968660 0.674304730
0.177177890 0.642564970 0.632014200
0.609887150 0.551062540 0.759410160
0.363595740 0.693764700 0.799034540
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
0.615702930 0.223467510 0.557043230
0.081482350 0.011266630 0.619722340
0.766710040 0.854765270 0.694370500
0.150842420 0.271121170 0.676638540
0.130690040 0.609319140 0.666064500
0.705797950 0.539003720 0.769586600
0.450256880 0.645287600 0.801012080
0.343108940 0.695837230 0.757959470
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
0.30216033 0.08749041 0.60843156
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34616998 0.34425449 0.53612145
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33207991 0.58836873 0.61861495
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34761130 0.83763207 0.53941576
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81464312 0.12119078 0.61671707
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84015358 0.35262278 0.53586589
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81795192 0.65488925 0.64961298
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84311777 0.85531489 0.54435623
0.96532698 0.38568636 0.65129664
0.54323943 0.21596403 0.64750208
0.56608770 0.51440249 0.69364521
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29778494 0.18554064 0.55171009
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36103663 0.43483125 0.59477741
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20018997 0.40712296 0.51304065
0.26830347 0.06955468 0.35602196
0.15181875 0.06819708 0.63770173
0.01497702 0.14399564 0.33585402
0.89711291 0.22924219 0.65863819
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38272037 0.68834890 0.56633855
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37790088 0.94522691 0.59099440
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18858164 0.86095791 0.51936331
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91678293 0.53380053 0.67989057
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78608994 0.20082344 0.55617020
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92609623 0.42699659 0.58575032
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70742568 0.43499385 0.51423610
0.75977405 0.09680554 0.35955799
0.66762401 0.09872330 0.65023861
0.50923003 0.18526082 0.33765173
0.39333811 0.15200799 0.66133923
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84390501 0.71740128 0.58474295
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88745931 0.97801967 0.59361396
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69449817 0.90524870 0.51899821
0.77718976 0.62133064 0.35950764
0.66846767 0.58032988 0.64581180
0.52115536 0.68075125 0.33394709
0.41790198 0.58723226 0.67972972
0.57106195 0.34634434 0.68872640
0.53892245 0.26080771 0.57942720
0.82694493 0.77577252 0.69796196
0.12134470 0.36696866 0.67430473
0.17717789 0.64256497 0.63201420
0.60988715 0.55106254 0.75941016
0.36359574 0.69376470 0.79903454
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
0.61570293 0.22346751 0.55704323
0.08148235 0.01126663 0.61972234
0.76671004 0.85476527 0.69437050
0.15084242 0.27112117 0.67663854
0.13069004 0.60931914 0.66606450
0.70579795 0.53900372 0.76958660
0.45025688 0.64528760 0.80101208
0.34310894 0.69583723 0.75795947
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94434695 0.85253455 14.25413989
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37319106 3.35452591 12.56008177
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23589291 5.73325318 14.49271309
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38723574 8.16215493 12.63725981
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93814325 1.18092174 14.44825017
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18672533 3.43606921 12.55409459
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97038525 6.38145042 15.21892502
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21560935 8.33446199 12.75300356
9.40645500 3.75825131 15.25836927
5.29349884 2.10442262 15.16947153
5.51613970 5.01250247 16.25049801
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90171175 1.80796737 12.92528744
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51805645 4.23713485 13.93425483
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95071513 3.96713640 12.01935218
2.61443487 0.67776306 8.34076855
1.47937048 0.66453417 14.93987207
0.14594088 1.40313959 7.86828051
8.74175527 2.23380926 15.43036475
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.72934976 6.70749195 13.26799832
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68238710 9.21059348 13.84562768
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83759985 8.38944938 12.16747743
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93342624 5.20152318 15.92825871
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65991192 1.95688786 13.02977747
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02417802 4.16079141 13.72277106
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89338220 4.23871927 12.04735880
7.40348147 0.94330416 8.42360953
6.50554199 0.96199143 15.23358208
4.96210037 1.80524071 7.91039668
3.83281241 1.48121450 15.49364385
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22328047 6.99058764 13.69917071
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64768750 9.53013663 13.90699790
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76741241 8.82103301 12.15892398
7.57318572 6.05444458 8.42242995
6.51376289 5.65492006 15.12987219
5.07830460 6.63345802 7.82360556
4.07217062 5.72217906 15.92449037
5.56461038 3.37489008 16.13526171
5.25143281 2.54139378 13.57463502
8.05801602 7.55937568 16.35162945
1.18242159 3.57586005 15.79739544
1.72647806 6.26135869 14.80662643
5.94293555 5.36972973 17.79121822
3.54299324 6.76026524 18.71952551
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
5.99960637 2.17753893 13.05023054
0.79399009 0.10978565 14.51865667
7.47106798 8.32910632 16.26748988
1.46985681 2.64189144 15.85207119
1.27348557 5.93740068 15.60434597
6.87752108 5.25222473 18.02962860
4.38744712 6.28788887 18.76585469
3.34336331 6.78046064 17.75723192
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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 1348
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) : 0.4231520E+04 (-0.2386369E+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 = 45862.49367370
-Hartree energ DENC = -75967.70228243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80754584
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00868021
eigenvalues EBANDS = -1936.12988891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.52028439 eV
energy without entropy = 4231.52896460 energy(sigma->0) = 4231.52317779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662257E+04 (-0.4559194E+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 = 45862.49367370
-Hartree energ DENC = -75967.70228243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80754584
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01818844
eigenvalues EBANDS = -6598.41380640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.73676445 eV
energy without entropy = -430.75495289 energy(sigma->0) = -430.74282727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127754E+03 (-0.5105666E+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 = 45862.49367370
-Hartree energ DENC = -75967.70228243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80754584
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220823
eigenvalues EBANDS = -7111.18325342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51219168 eV
energy without entropy = -943.52439991 energy(sigma->0) = -943.51626109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221021E+02 (-0.1216469E+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 = 45862.49367370
-Hartree energ DENC = -75967.70228243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80754584
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01212930
eigenvalues EBANDS = -7123.39338628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72240348 eV
energy without entropy = -955.73453277 energy(sigma->0) = -955.72644658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4011692E+00 (-0.4006183E+00)
number of electron 559.9999878 magnetization
augmentation part 51.8896437 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -75967.70228243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80754584
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01210983
eigenvalues EBANDS = -7123.79453602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12357268 eV
energy without entropy = -956.13568251 energy(sigma->0) = -956.12760929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080944E+03 (-0.4711366E+02)
number of electron 559.9999903 magnetization
augmentation part 42.2450835 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37963E+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 = 45862.49367370
-Hartree energ DENC = -77272.95667475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79543438
PAW double counting = 45915.80075263 -45519.17249051
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.71862791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.02916566 eV
energy without entropy = -848.04076147 energy(sigma->0) = -848.03303093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4661624E+00 (-0.1438977E+01)
number of electron 559.9999905 magnetization
augmentation part 41.5660673 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77481.11934965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95106923
PAW double counting = 65577.18099510 -65180.22265300
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.57550547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56300325 eV
energy without entropy = -847.57459909 energy(sigma->0) = -847.56686853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3364017E+00 (-0.9587774E-01)
number of electron 559.9999904 magnetization
augmentation part 41.7796412 magnetization
Broyden mixing:
rms(total) = 0.59262E+00 rms(broyden)= 0.59260E+00
rms(prec ) = 0.60989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0864 1.0864 2.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77578.24598532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93113150
PAW double counting = 75633.72724007 -75236.82366670
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.03776163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22660154 eV
energy without entropy = -847.23819738 energy(sigma->0) = -847.23046682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4506151E-01 (-0.4111760E-01)
number of electron 559.9999904 magnetization
augmentation part 41.7047925 magnetization
Broyden mixing:
rms(total) = 0.85749E-01 rms(broyden)= 0.85705E-01
rms(prec ) = 0.96277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.5218 1.0373 1.0373 1.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77702.33969047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84228064
PAW double counting = 83470.84474712 -83074.51650953
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.23480832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18154003 eV
energy without entropy = -847.19313587 energy(sigma->0) = -847.18540531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6540425E-02 (-0.7075256E-02)
number of electron 559.9999904 magnetization
augmentation part 41.6618170 magnetization
Broyden mixing:
rms(total) = 0.59006E-01 rms(broyden)= 0.58977E-01
rms(prec ) = 0.67222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.5551 1.6655 1.0266 1.0266 0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77725.56061630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39811617
PAW double counting = 83034.91675765 -82638.55243429
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.61234423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18808046 eV
energy without entropy = -847.19967630 energy(sigma->0) = -847.19194574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1631110E-03 (-0.6499553E-03)
number of electron 559.9999904 magnetization
augmentation part 41.6752466 magnetization
Broyden mixing:
rms(total) = 0.33292E-01 rms(broyden)= 0.33289E-01
rms(prec ) = 0.42142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
2.5023 2.2559 1.0307 1.0307 1.0190 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77736.27389462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50180642
PAW double counting = 82822.71005312 -82426.26416748
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.08415533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18791735 eV
energy without entropy = -847.19951319 energy(sigma->0) = -847.19178263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1425175E-02 (-0.7006828E-03)
number of electron 559.9999904 magnetization
augmentation part 41.6758201 magnetization
Broyden mixing:
rms(total) = 0.11702E-01 rms(broyden)= 0.11690E-01
rms(prec ) = 0.20764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
2.9574 2.5200 1.1483 1.1483 0.9039 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77753.23179526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64162678
PAW double counting = 82501.63940487 -82105.12692248
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.33409697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18934252 eV
energy without entropy = -847.20093836 energy(sigma->0) = -847.19320780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3369531E-02 (-0.4356367E-03)
number of electron 559.9999904 magnetization
augmentation part 41.6809656 magnetization
Broyden mixing:
rms(total) = 0.13433E-01 rms(broyden)= 0.13427E-01
rms(prec ) = 0.17548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
3.1308 2.5409 1.1474 1.1474 1.1473 1.1473 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77765.79063114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71239020
PAW double counting = 82405.35320922 -82008.79264039
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.89748047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19271205 eV
energy without entropy = -847.20430789 energy(sigma->0) = -847.19657733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3945504E-02 (-0.2809776E-03)
number of electron 559.9999904 magnetization
augmentation part 41.6802941 magnetization
Broyden mixing:
rms(total) = 0.93883E-02 rms(broyden)= 0.93800E-02
rms(prec ) = 0.12254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
3.4943 2.4476 2.2059 1.1416 1.1416 0.8973 1.0335 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77773.00698533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73820920
PAW double counting = 82453.90454464 -82057.34387611
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.71099050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19665756 eV
energy without entropy = -847.20825340 energy(sigma->0) = -847.20052284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4837933E-02 (-0.1223782E-03)
number of electron 559.9999904 magnetization
augmentation part 41.6781646 magnetization
Broyden mixing:
rms(total) = 0.36298E-02 rms(broyden)= 0.36235E-02
rms(prec ) = 0.54134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
4.8303 2.7725 2.4854 1.0828 1.0828 1.0837 1.0837 0.9235 0.9235 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77781.57226967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77312314
PAW double counting = 82552.69687757 -82156.14418770
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.17747937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20149549 eV
energy without entropy = -847.21309133 energy(sigma->0) = -847.20536077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2215104E-02 (-0.4036712E-04)
number of electron 559.9999904 magnetization
augmentation part 41.6769554 magnetization
Broyden mixing:
rms(total) = 0.36996E-02 rms(broyden)= 0.36983E-02
rms(prec ) = 0.43595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
5.3440 2.8286 2.4694 1.0272 1.0272 1.2203 1.0246 1.0246 1.1072 0.9578
0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77785.68023617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77746111
PAW double counting = 82568.27590104 -82171.72707871
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.07219840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20371059 eV
energy without entropy = -847.21530644 energy(sigma->0) = -847.20757587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1055301E-02 (-0.2080844E-04)
number of electron 559.9999904 magnetization
augmentation part 41.6771391 magnetization
Broyden mixing:
rms(total) = 0.25390E-02 rms(broyden)= 0.25373E-02
rms(prec ) = 0.30016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
5.6566 2.8285 2.4577 1.3191 1.3191 1.2835 1.0552 1.0552 0.8704 0.8704
0.9943 0.9943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77786.76778100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77232157
PAW double counting = 82552.62676283 -82156.07862422
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.97988561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20476590 eV
energy without entropy = -847.21636174 energy(sigma->0) = -847.20863118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.7044570E-03 (-0.2823098E-05)
number of electron 559.9999904 magnetization
augmentation part 41.6773933 magnetization
Broyden mixing:
rms(total) = 0.13637E-02 rms(broyden)= 0.13635E-02
rms(prec ) = 0.17321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
6.8951 3.2402 2.5358 2.4877 0.9682 0.9682 1.1757 1.1757 0.8671 1.0455
1.0455 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77787.43275285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76928432
PAW double counting = 82542.40393353 -82145.85656847
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.31180741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20547035 eV
energy without entropy = -847.21706620 energy(sigma->0) = -847.20933563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5607898E-03 (-0.4161952E-05)
number of electron 559.9999904 magnetization
augmentation part 41.6777272 magnetization
Broyden mixing:
rms(total) = 0.72546E-03 rms(broyden)= 0.72470E-03
rms(prec ) = 0.86854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
7.1037 3.4112 2.6094 2.4813 1.2309 1.2309 0.9867 0.9867 1.0274 1.0274
0.8675 0.8675 1.0869 1.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77788.14635012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76662732
PAW double counting = 82535.04979496 -82138.50326122
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.59528262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20603114 eV
energy without entropy = -847.21762698 energy(sigma->0) = -847.20989642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.9020515E-04 (-0.3126594E-05)
number of electron 559.9999904 magnetization
augmentation part 41.6774601 magnetization
Broyden mixing:
rms(total) = 0.67307E-03 rms(broyden)= 0.67193E-03
rms(prec ) = 0.75029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
7.3386 3.5380 2.8017 2.4770 1.2569 1.2569 0.9817 0.9817 1.1429 1.1084
0.9291 0.9291 0.9524 0.8214 0.7216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77788.27956800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76938578
PAW double counting = 82536.81700401 -82140.27025512
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.46512856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20612135 eV
energy without entropy = -847.21771719 energy(sigma->0) = -847.20998663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3552897E-04 (-0.3192222E-06)
number of electron 559.9999904 magnetization
augmentation part 41.6775943 magnetization
Broyden mixing:
rms(total) = 0.58355E-03 rms(broyden)= 0.58352E-03
rms(prec ) = 0.63279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8255
7.4307 3.7625 2.8141 2.4478 1.6847 1.2331 1.2331 1.0540 1.0540 0.8624
0.8945 0.8945 0.9490 0.9490 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77788.32703680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76921266
PAW double counting = 82536.20356012 -82139.65574980
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.41858359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20615688 eV
energy without entropy = -847.21775272 energy(sigma->0) = -847.21002216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2084448E-04 (-0.2138781E-06)
number of electron 559.9999904 magnetization
augmentation part 41.6776362 magnetization
Broyden mixing:
rms(total) = 0.26643E-03 rms(broyden)= 0.26631E-03
rms(prec ) = 0.30156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
7.8052 4.6750 2.9287 2.4990 2.2278 0.9845 0.9845 1.2304 1.2304 0.9754
0.9754 1.0141 1.0141 1.0294 1.0294 0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77788.37143304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76973623
PAW double counting = 82538.49595844 -82141.94756011
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.37531978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20617772 eV
energy without entropy = -847.21777356 energy(sigma->0) = -847.21004300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8365292E-05 (-0.1636752E-06)
number of electron 559.9999904 magnetization
augmentation part 41.6776362 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45862.49367370
-Hartree energ DENC = -77788.43093088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77041818
PAW double counting = 82538.96234240 -82142.41370355
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.31675276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20618609 eV
energy without entropy = -847.21778193 energy(sigma->0) = -847.21005137
--------------------------------------------------------------------------------------------------------
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 -90.3076 2 -90.2980 3 -90.2420 4 -89.9473 5 -90.0629
6 -90.2166 7 -90.4272 8 -90.1774 9 -90.2382 10 -90.2143
11 -89.9181 12 -90.4430 13 -90.2035 14 -90.3787 15 -90.4580
16 -90.2793 17 -91.1940 18 -89.9637 19 -90.3991 20 -90.1882
21 -90.4776 22 -90.2420 23 -90.1691 24 -90.6593 25 -89.9411
26 -90.5863 27 -90.1816 28 -91.2062 29 -90.7897 30 -90.6947
31 -90.5086 32 -75.4323 33 -76.3170 34 -76.1483 35 -76.0010
36 -76.4478 37 -76.1211 38 -76.1397 39 -75.9520 40 -76.0565
41 -76.2352 42 -76.0642 43 -75.7067 44 -76.1946 45 -76.3168
46 -76.1953 47 -76.7574 48 -75.4619 49 -75.9674 50 -76.0988
51 -76.2044 52 -76.4120 53 -76.2074 54 -76.1562 55 -76.2145
56 -76.0433 57 -76.3456 58 -76.0431 59 -76.3618 60 -76.1162
61 -76.0685 62 -76.5179 63 -75.4644 64 -76.5179 65 -76.1306
66 -76.9458 67 -76.5033 68 -76.4316 69 -76.1135 70 -76.6009
71 -76.0666 72 -76.3747 73 -76.0518 74 -76.5506 75 -76.2733
76 -76.7883 77 -76.2898 78 -76.3992 79 -75.4915 80 -76.1117
81 -76.0845 82 -76.5280 83 -76.4841 84 -76.2459 85 -76.1569
86 -76.9560 87 -76.0414 88 -76.5448 89 -76.0334 90 -76.5002
91 -76.1774 92 -76.2933 93 -76.1872 94 -76.3047 95 -76.6094
96 -76.6037 97 -76.2961 98 -76.4040 99 -76.0574 100 -76.4601
101 -74.7046 102 -38.9200 103 -40.6567 104 -38.9555 105 -40.6046
106 -38.9377 107 -40.7090 108 -38.9668 109 -40.6863 110 -40.5071
111 -40.3277 112 -40.5615 113 -40.2957 114 -40.1880 115 -40.7085
116 -38.7150 117 -38.6482
E-fermi : -1.2180 XC(G=0): -6.1506 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8797 2.00000
3 -21.8690 2.00000
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205 -4.3177 2.00000
206 -4.2921 2.00000
207 -4.2802 2.00000
208 -4.2535 2.00000
209 -4.2424 2.00000
210 -4.2126 2.00000
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212 -4.1596 2.00000
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215 -4.0777 2.00000
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233 -3.6678 2.00000
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248 -3.3242 2.00000
249 -3.3105 2.00000
250 -3.2885 2.00000
251 -3.2632 2.00000
252 -3.2409 2.00000
253 -3.2194 2.00000
254 -3.2096 2.00000
255 -3.1967 2.00000
256 -3.1668 2.00000
257 -3.1474 2.00000
258 -3.1313 2.00000
259 -3.0990 2.00000
260 -3.0777 2.00000
261 -3.0762 2.00000
262 -3.0526 2.00000
263 -3.0287 2.00000
264 -3.0058 2.00000
265 -2.9944 2.00000
266 -2.9803 2.00000
267 -2.9657 2.00000
268 -2.9453 2.00000
269 -2.8683 2.00000
270 -2.8404 2.00000
271 -2.8055 2.00000
272 -2.7470 2.00000
273 -2.7172 2.00000
274 -2.6895 2.00000
275 -2.6546 2.00000
276 -2.5557 2.00000
277 -2.4972 2.00000
278 -2.4559 2.00000
279 -2.4195 2.00000
280 -1.3864 1.99994
281 2.5465 -0.00000
282 3.1390 -0.00000
283 3.6254 -0.00000
284 4.0161 -0.00000
285 4.3713 0.00000
286 4.4681 0.00000
287 4.4984 0.00000
288 4.5669 0.00000
289 4.6112 0.00000
290 4.8063 0.00000
291 4.8381 0.00000
292 5.1003 0.00000
293 5.1622 0.00000
294 5.1946 0.00000
295 5.2395 0.00000
296 5.2916 0.00000
297 5.3626 0.00000
298 5.3787 0.00000
299 5.4477 0.00000
300 5.4854 0.00000
301 5.5901 0.00000
302 5.6365 0.00000
303 5.7106 0.00000
304 5.7160 0.00000
305 5.8500 0.00000
306 5.9080 0.00000
307 5.9835 0.00000
308 6.0309 0.00000
309 6.0848 0.00000
310 6.1153 0.00000
311 6.1908 0.00000
312 6.2235 0.00000
313 6.2518 0.00000
314 6.2617 0.00000
315 6.3389 0.00000
316 6.3523 0.00000
317 6.3651 0.00000
318 6.4124 0.00000
319 6.4528 0.00000
320 6.5172 0.00000
321 6.5482 0.00000
322 6.5603 0.00000
323 6.5760 0.00000
324 6.5907 0.00000
325 6.6325 0.00000
326 6.6529 0.00000
327 6.6637 0.00000
328 6.7476 0.00000
329 6.7647 0.00000
330 6.8041 0.00000
331 6.8238 0.00000
332 6.8445 0.00000
333 6.8529 0.00000
334 6.8784 0.00000
335 6.8834 0.00000
336 6.9243 0.00000
337 6.9909 0.00000
338 6.9994 0.00000
339 7.0419 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9547 2.00000
3 -21.8021 2.00000
4 -21.7001 2.00000
5 -21.6930 2.00000
6 -21.5950 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 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
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-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 57522.20528 57464.23700-69124.13715 -99.36144 437.41267 -164.22966
Hartree 67460.32126 67167.14254-56838.91344 -6.19191 464.32979 -107.91914
E(xc) -2610.94146 -2609.45252 -2611.05531 0.53851 -0.15378 -0.34924
Local ************************118060.37956 107.38193 -920.75235 242.76678
n-local -800.40303 -795.45019 -780.61862 -10.81258 -4.19446 -0.08877
augment 335.35348 332.20393 329.63038 1.12197 1.57767 1.87736
Kinetic 10531.08643 10479.51092 10439.19063 15.02501 23.81038 26.60219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6800249 -24.6031909 -41.9267558 7.7014996 2.0299062 -1.3404842
in kB -12.7338900 -17.7202425 -30.1973952 5.5469407 1.4620230 -0.9654726
external PRESSURE = -20.2171759 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.111E+02 0.734E+02 -.439E+01 -.103E+02 -.732E+02 -.450E+00 -.747E+00 -.381E-01 -.231E-04 -.119E-03 -.243E-03
0.233E+01 0.782E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.772E-01 -.258E+00 -.309E+00 -.175E-04 -.585E-04 0.171E-03
0.448E+02 0.563E+02 -.458E+03 -.448E+02 -.574E+02 0.458E+03 0.523E-02 0.104E+01 0.307E+00 0.109E-04 -.292E-03 0.434E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.736E-04 -.984E-05 0.146E-03
0.184E+02 0.424E-01 -.776E+02 -.156E+02 0.135E+01 0.781E+02 -.290E+01 -.869E+00 -.114E+01 -.934E-04 -.628E-04 -.445E-03
0.814E+01 0.280E+00 0.375E+03 -.796E+01 -.982E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.655E-04 -.366E-04 0.367E-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 0.245E-03 -.344E-03 0.927E-04
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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 0.970E-05 -.240E-04 -.214E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.743E-05 -.585E-04 -.298E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.199E-04 -.905E-05 0.972E-05
-.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 0.746E-04 -.120E-03
-.351E+02 0.373E+02 -.269E+02 0.410E+02 -.402E+02 0.225E+02 -.586E+01 0.282E+01 0.434E+01 -.131E-04 -.477E-04 0.224E-04
0.458E+02 0.544E+02 -.970E+02 -.516E+02 -.590E+02 0.937E+02 0.582E+01 0.463E+01 0.331E+01 -.820E-05 -.108E-03 0.771E-04
0.467E+02 -.765E+02 -.146E+03 -.517E+02 0.832E+02 0.146E+03 0.493E+01 -.666E+01 0.453E+00 -.801E-04 -.230E-04 0.141E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.830E+02 0.164E+03 -.258E+01 0.773E+01 -.574E+00 0.453E-04 -.529E-04 0.274E-03
0.329E+02 -.170E+01 -.203E+03 -.369E+02 -.950E+00 0.209E+03 0.405E+01 0.263E+01 -.677E+01 -.197E-05 0.569E-04 0.365E-03
-.881E+02 0.930E+01 -.164E+03 0.960E+02 -.102E+02 0.167E+03 -.795E+01 0.901E+00 -.228E+01 -.400E-04 0.743E-04 0.126E-03
-.560E+02 0.244E+02 -.123E+03 0.636E+02 -.287E+02 0.124E+03 -.737E+01 0.409E+01 -.640E+00 -.164E-03 0.864E-04 0.120E-03
0.353E+02 -.247E+02 -.555E+02 -.369E+02 0.249E+02 0.482E+02 0.181E+01 -.269E+00 0.777E+01 -.592E-04 0.660E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.195E+02 0.102E+03 0.497E-13 -.174E-12 -.237E-11 0.139E+03 0.196E+02 -.102E+03 -.582E-03 0.975E-03 0.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.015497 0.083643 0.068319
3.65212 1.18156 7.18930 -0.085251 -0.053491 -0.083016
2.94435 0.85253 14.25414 0.008508 -0.007524 -0.004918
0.98910 3.84707 3.50002 -0.006908 -0.017790 -0.036159
0.92085 3.69558 10.83033 -0.043593 0.525733 -0.578428
3.43530 3.58730 5.34971 -0.010935 0.012119 -0.086845
3.37319 3.35453 12.56008 0.006737 -0.021872 -0.007699
1.26609 6.12413 8.94221 -0.111844 -0.234901 0.229227
3.70954 6.05660 7.17783 -0.031040 0.002609 0.033590
3.23589 5.73325 14.49271 -0.012344 -0.033760 -0.031784
1.11662 8.70475 3.42756 0.000999 -0.009321 -0.044099
0.87078 8.50959 10.85368 0.412472 -0.204569 -0.030201
3.51474 8.46827 5.34655 -0.020081 -0.031143 -0.096046
3.38724 8.16215 12.63726 0.009240 0.058046 -0.032788
6.09869 1.66134 9.05363 0.033868 -0.040377 -0.230912
8.48284 0.93746 7.21389 0.068289 -0.036220 -0.118023
7.93814 1.18092 14.44825 -0.005737 0.007986 0.017437
5.82459 3.56938 3.47336 0.043834 -0.007772 -0.016955
5.85726 4.11193 10.79327 -0.259376 0.855487 -0.186439
8.26296 3.36034 5.36980 0.008849 0.067306 -0.091493
8.18673 3.43607 12.55409 0.013703 0.016088 0.006911
6.17059 6.58832 9.01652 -0.061229 -0.081728 0.103137
8.54518 5.86533 7.14066 0.071742 0.014557 0.011042
7.97039 6.38145 15.21893 -0.055550 -0.030359 0.006887
5.89578 8.44666 3.45139 0.049351 -0.008997 -0.000336
5.76001 8.98597 10.84576 0.374691 -0.651549 0.559719
8.36136 8.25931 5.29831 0.010749 0.003923 -0.110696
8.21561 8.33446 12.75300 0.011194 -0.004769 0.022292
9.40645 3.75825 15.25837 0.001064 0.004142 -0.017135
5.29350 2.10442 15.16947 0.037484 0.012379 -0.006678
5.51614 5.01250 16.25050 -0.122573 0.053647 -0.112857
0.70693 0.14143 2.41478 -0.017028 -0.015278 0.022889
0.80354 0.27316 10.26625 -0.111691 -0.012830 -0.027829
2.94701 2.33916 6.28181 0.005216 0.007158 0.037263
2.90171 1.80797 12.92529 -0.016664 0.027590 -0.026430
1.51405 2.61122 2.51433 0.000497 0.037656 0.012124
1.53129 2.68814 9.71572 -0.029766 -0.171525 -0.066161
4.08418 4.76374 6.26957 0.020765 -0.067955 -0.004898
3.51806 4.23713 13.93425 -0.008098 0.031236 -0.014448
4.54227 3.00340 4.30632 0.032075 -0.020595 0.012709
4.37915 3.64663 11.25426 -0.497504 -0.669429 1.164935
2.17960 4.23687 4.54798 -0.037534 0.019842 0.021750
1.95072 3.96714 12.01935 0.020144 0.005743 0.011851
2.61443 0.67776 8.34077 0.026036 -0.005472 -0.012865
1.47937 0.66453 14.93987 -0.017542 0.001159 0.001643
0.14594 1.40314 7.86828 -0.035875 0.026042 -0.020660
8.74176 2.23381 15.43036 -0.002092 -0.004163 0.010823
0.50429 5.06347 2.56386 -0.008814 -0.017734 0.024283
0.70026 5.12930 10.09721 -0.298008 0.179775 -0.494297
3.01379 7.22496 6.27768 -0.013033 0.050031 -0.006506
3.72935 6.70749 13.26800 0.043203 -0.001419 0.000014
1.62502 7.42434 2.49227 0.003221 0.006910 0.024789
1.41301 7.57706 9.64875 -0.041205 0.135068 0.032436
4.11910 9.66193 6.27926 0.020794 -0.023448 0.026690
3.68239 9.21059 13.84563 0.000709 -0.018181 -0.014117
4.65353 7.88023 4.34164 0.014883 0.004276 0.033126
4.29534 8.47306 11.32413 0.109933 -0.092791 0.063328
2.28489 9.10392 4.49575 -0.011696 0.025527 0.035895
1.83760 8.38945 12.16748 0.030835 -0.058618 0.003469
2.70938 5.61923 8.39061 0.068198 0.019616 -0.069588
0.28934 6.25201 7.65414 -0.016047 0.065490 -0.080384
8.93343 5.20152 15.92826 0.032708 -0.005938 0.016195
5.44646 9.61874 2.44216 0.012195 -0.011112 0.015079
5.61774 0.77526 10.33697 0.069228 -0.056688 0.257000
7.97477 1.89250 6.00260 -0.025936 0.023382 0.042444
7.65991 1.95689 13.02978 0.007082 0.024658 -0.013865
6.34807 2.30089 2.53032 -0.009592 0.026429 0.007804
6.42912 3.15709 9.60395 0.085964 -0.053507 0.202105
8.57548 4.32833 6.63677 -0.010786 -0.086985 -0.031051
9.02418 4.16079 13.72277 0.018009 -0.010940 -0.012643
9.51132 3.20221 4.34874 0.051922 -0.032486 0.005002
9.23204 3.17467 11.40587 1.090064 -0.332641 -1.725862
6.98899 3.94268 4.55149 -0.044282 0.012885 0.015908
6.89338 4.23872 12.04736 0.003813 0.000766 -0.000806
7.40348 0.94330 8.42361 -0.097858 0.025293 0.086274
6.50554 0.96199 15.23358 0.022463 -0.030126 -0.022616
4.96210 1.80524 7.91040 0.077781 0.018132 0.095816
3.83281 1.48121 15.49364 -0.029473 0.005875 -0.016078
5.40975 4.75821 2.47045 -0.008123 -0.002541 -0.007120
5.73783 5.63544 10.25661 -0.194888 0.061562 -0.330509
8.05979 6.77225 5.88408 -0.032512 0.040228 0.009072
8.22328 6.99059 13.69917 0.042029 0.014683 -0.017880
6.38818 7.16377 2.51243 0.008876 0.018054 0.014929
6.32809 8.08806 9.62085 -0.012045 0.128278 -0.046052
8.67768 9.19784 6.59030 0.012305 -0.021404 0.023029
8.64769 9.53014 13.90700 0.015581 -0.014876 -0.014062
9.60864 8.12604 4.27782 0.060103 -0.026717 0.024398
9.13650 8.06737 11.37972 -0.667421 0.461590 1.602738
7.09137 8.85605 4.48321 -0.050697 0.036810 0.003941
6.76741 8.82103 12.15892 0.005331 0.001468 -0.001037
7.57319 6.05444 8.42243 -0.024470 -0.005347 -0.000060
6.51376 5.65492 15.12987 0.027864 -0.008021 -0.090276
5.07830 6.63346 7.82361 0.012145 0.022400 -0.041989
4.07217 5.72218 15.92449 0.089897 -0.048810 0.001674
5.56461 3.37489 16.13526 0.044657 -0.012388 -0.037257
5.25143 2.54139 13.57464 -0.015661 -0.038806 -0.041927
8.05802 7.55938 16.35163 0.002501 -0.007294 -0.001167
1.18242 3.57586 15.79740 0.002714 -0.003680 -0.002712
1.72648 6.26136 14.80663 -0.052181 0.058534 0.023469
5.94294 5.36973 17.79122 -0.118613 0.122658 -0.016951
3.54299 6.76027 18.71953 -0.547638 0.288641 -0.249519
1.01464 1.08523 2.51103 0.002809 -0.016244 -0.013614
1.95568 2.89529 1.69761 0.007090 -0.015362 -0.005426
0.94436 5.95778 2.56480 0.010483 0.012168 -0.012078
2.05618 7.67303 1.65822 -0.000217 -0.016229 0.000921
5.78160 0.81113 2.52924 0.002049 -0.015244 -0.027806
6.72430 2.56641 1.67514 0.000059 -0.012004 0.003653
5.78424 5.68039 2.53562 0.012790 0.019744 -0.010975
6.77779 7.41649 1.65929 0.003783 -0.018520 0.004539
5.99961 2.17754 13.05023 0.014575 -0.014424 -0.033022
0.79399 0.10979 14.51866 -0.012878 -0.003729 -0.001882
7.47107 8.32911 16.26749 0.005731 -0.015358 -0.001069
1.46986 2.64189 15.85207 0.007179 -0.002856 0.003510
1.27349 5.93740 15.60435 0.069577 -0.025065 0.079251
6.87752 5.25222 18.02963 -0.032279 0.034338 0.051917
4.38745 6.28789 18.76585 0.311940 -0.142929 -0.058986
3.34336 6.78046 17.75723 0.158534 -0.055506 0.458740
-----------------------------------------------------------------------------------
total drift: 0.103246 0.033140 0.000174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2061860857 eV
energy without entropy= -847.2177819288 energy(sigma->0) = -847.21005137
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.470 1.996
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 2.083
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.511 2.111
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 1.031 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 0.944 0.469 2.032
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 0.900 0.440 1.941
29 0.624 0.959 0.477 2.060
30 0.627 0.975 0.493 2.096
31 0.624 0.969 0.490 2.083
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 4.216
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 2.989 0.005 4.228
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 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 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 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.968 0.006 4.213
95 1.233 2.990 0.005 4.228
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.964 0.011 4.217
100 1.240 2.965 0.010 4.215
101 1.249 2.935 0.015 4.199
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 0.158
116 0.157 0.006 0.000 0.163
117 0.154 0.005 0.000 0.160
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 947.564
User time (sec): 761.468
System time (sec): 186.097
Elapsed time (sec): 949.310
Maximum memory used (kb): 939860.
Average memory used (kb): N/A
Minor page faults: 296914
Major page faults: 0
Voluntary context switches: 21343