./iterations/neb0_image01_iter36_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 07:34:52
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 1.68 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 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.514 0.694- 92 1.63 100 1.63 95 1.64 94 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 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 0.382 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 0.188 0.861 0.519- 12 1.64 14 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 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.580 0.646- 31 1.63 24 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.587 0.680- 31 1.65 10 1.66
95 0.571 0.347 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 0.642 0.632- 114 0.97 10 1.63
100 0.610 0.551 0.759- 115 0.97 31 1.63
101 0.362 0.695 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 0.082 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 0.451 0.645 0.801- 101 0.99
117 0.343 0.696 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
0.302195320 0.087498760 0.608441970
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346170890 0.344283990 0.536109310
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332034160 0.588396490 0.618605010
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347568790 0.837652200 0.539400870
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814630080 0.121149420 0.616711840
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840137520 0.352592910 0.535863660
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817859020 0.654917920 0.649630180
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843089130 0.855244040 0.544366430
0.965298680 0.385727140 0.651307240
0.543227050 0.216113390 0.647555550
0.566733760 0.514259380 0.693860180
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297797230 0.185542350 0.551731270
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360970800 0.434781810 0.594765090
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200175390 0.407120280 0.513035910
0.268303470 0.069554680 0.356021960
0.151849680 0.068146820 0.637728490
0.014977020 0.143995640 0.335854020
0.897163120 0.229186880 0.658635840
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.382437430 0.688348260 0.566256150
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377913530 0.945250850 0.591006980
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188492250 0.861125520 0.519366880
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916664930 0.533793610 0.679884910
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786067280 0.200773450 0.556176760
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926068090 0.426957020 0.585756150
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707420380 0.434976890 0.514240910
0.759774050 0.096805540 0.359557990
0.667572800 0.098803160 0.650260120
0.509230030 0.185260820 0.337651730
0.393373500 0.152021690 0.661349440
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843758940 0.717382510 0.584763340
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887432470 0.977971050 0.593617450
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694483850 0.905245260 0.519000300
0.777189760 0.621330640 0.359507640
0.668280730 0.580454380 0.645924730
0.521155360 0.680751250 0.333947090
0.417485260 0.587463140 0.679691430
0.570856210 0.346532150 0.688740180
0.538926140 0.260883170 0.579484270
0.826936600 0.775804000 0.697950100
0.121315620 0.367012530 0.674319700
0.177022170 0.642347050 0.631927120
0.609984220 0.550731380 0.759423830
0.362114970 0.694595440 0.798843460
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
0.615649860 0.223473860 0.557070460
0.081544700 0.011248070 0.619727470
0.766673500 0.854744930 0.694355420
0.150838660 0.271137260 0.676649240
0.130551570 0.609374280 0.665969980
0.705853500 0.538966700 0.769646210
0.450907510 0.644863050 0.801019780
0.342903850 0.695977140 0.758173270
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
0.30219532 0.08749876 0.60844197
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34617089 0.34428399 0.53610931
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33203416 0.58839649 0.61860501
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34756879 0.83765220 0.53940087
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81463008 0.12114942 0.61671184
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84013752 0.35259291 0.53586366
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81785902 0.65491792 0.64963018
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84308913 0.85524404 0.54436643
0.96529868 0.38572714 0.65130724
0.54322705 0.21611339 0.64755555
0.56673376 0.51425938 0.69386018
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29779723 0.18554235 0.55173127
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36097080 0.43478181 0.59476509
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20017539 0.40712028 0.51303591
0.26830347 0.06955468 0.35602196
0.15184968 0.06814682 0.63772849
0.01497702 0.14399564 0.33585402
0.89716312 0.22918688 0.65863584
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38243743 0.68834826 0.56625615
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37791353 0.94525085 0.59100698
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18849225 0.86112552 0.51936688
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91666493 0.53379361 0.67988491
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78606728 0.20077345 0.55617676
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92606809 0.42695702 0.58575615
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70742038 0.43497689 0.51424091
0.75977405 0.09680554 0.35955799
0.66757280 0.09880316 0.65026012
0.50923003 0.18526082 0.33765173
0.39337350 0.15202169 0.66134944
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84375894 0.71738251 0.58476334
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88743247 0.97797105 0.59361745
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69448385 0.90524526 0.51900030
0.77718976 0.62133064 0.35950764
0.66828073 0.58045438 0.64592473
0.52115536 0.68075125 0.33394709
0.41748526 0.58746314 0.67969143
0.57085621 0.34653215 0.68874018
0.53892614 0.26088317 0.57948427
0.82693660 0.77580400 0.69795010
0.12131562 0.36701253 0.67431970
0.17702217 0.64234705 0.63192712
0.60998422 0.55073138 0.75942383
0.36211497 0.69459544 0.79884346
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
0.61564986 0.22347386 0.55707046
0.08154470 0.01124807 0.61972747
0.76667350 0.85474493 0.69435542
0.15083866 0.27113726 0.67664924
0.13055157 0.60937428 0.66596998
0.70585350 0.53896670 0.76964621
0.45090751 0.64486305 0.80101978
0.34290385 0.69597714 0.75817327
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94468790 0.85261592 14.25438377
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37319993 3.35481337 12.55979736
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23544711 5.73352369 14.49248022
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38682151 8.16235109 12.63691097
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93801618 1.18051872 14.44812764
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18656884 3.43577814 12.55404235
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96948001 6.38172979 15.21932798
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21533027 8.33377160 12.75324252
9.40617923 3.75864868 15.25861760
5.29337821 2.10587803 15.17072421
5.52243511 5.01110796 16.25553426
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90183150 1.80798403 12.92578364
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51741499 4.23665309 13.93396620
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95057306 3.96711029 12.01924113
2.61443487 0.67776306 8.34076855
1.47967187 0.66404442 14.94049899
0.14594088 1.40313959 7.86828051
8.74224453 2.23327030 15.43030970
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.72659270 6.70748572 13.26606788
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68251037 9.21082676 13.84592241
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83672880 8.39108263 12.16756107
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93227641 5.20145575 15.92812611
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65969112 1.95640074 13.02993116
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02390381 4.16040583 13.72290764
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89333056 4.23855401 12.04747148
7.40348147 0.94330416 8.42360953
6.50504299 0.96276961 15.23408601
4.96210037 1.80524071 7.91039668
3.83315726 1.48134799 15.49388305
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22185711 6.99040474 13.69964841
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64742597 9.52966286 13.90707966
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76727287 8.82099949 12.15897295
7.57318572 6.05444458 8.42242995
6.51194128 5.65613322 15.13251788
5.07830460 6.63345802 7.82360556
4.06810997 5.72442882 15.92359332
5.56260558 3.37672016 16.13558454
5.25146876 2.54212909 13.57597204
8.05793485 7.55968243 16.35135160
1.18213822 3.57628754 15.79774615
1.72496067 6.25923521 14.80458635
5.94388143 5.36650280 17.79153847
3.52856414 6.76836024 18.71504895
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
5.99908924 2.17760080 13.05086847
0.79459765 0.10960479 14.51877685
7.47071192 8.32890812 16.26713659
1.46982017 2.64204823 15.85232187
1.27213627 5.93793798 15.60213158
6.87806238 5.25186399 18.03102512
4.39378707 6.28375192 18.76603508
3.34136484 6.78182396 17.76224075
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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 1347
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) : 0.4231311E+04 (-0.2386340E+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 = 45857.21449123
-Hartree energ DENC = -75962.81376626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78929247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00900631
eigenvalues EBANDS = -1935.93003067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.31089686 eV
energy without entropy = 4231.31990317 energy(sigma->0) = 4231.31389896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662047E+04 (-0.4558957E+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 = 45857.21449123
-Hartree energ DENC = -75962.81376626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78929247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01707173
eigenvalues EBANDS = -6598.00325991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.73625434 eV
energy without entropy = -430.75332606 energy(sigma->0) = -430.74194491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127520E+03 (-0.5105442E+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 = 45857.21449123
-Hartree energ DENC = -75962.81376626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78929247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178115
eigenvalues EBANDS = -7110.74994871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.48823372 eV
energy without entropy = -943.50001487 energy(sigma->0) = -943.49216077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221763E+02 (-0.1217278E+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 = 45857.21449123
-Hartree energ DENC = -75962.81376626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78929247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174909
eigenvalues EBANDS = -7122.96754581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.70586287 eV
energy without entropy = -955.71761197 energy(sigma->0) = -955.70977924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3960650E+00 (-0.3955466E+00)
number of electron 559.9999854 magnetization
augmentation part 51.8876885 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 = 45857.21449123
-Hartree energ DENC = -75962.81376626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78929247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174276
eigenvalues EBANDS = -7123.36360449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.10192789 eV
energy without entropy = -956.11367065 energy(sigma->0) = -956.10584214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080801E+03 (-0.4711482E+02)
number of electron 559.9999883 magnetization
augmentation part 42.2426562 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37961E+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 = 45857.21449123
-Hartree energ DENC = -77268.26767075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77078249
PAW double counting = 45916.63831536 -45520.00915482
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.09731636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.02178605 eV
energy without entropy = -848.03338186 energy(sigma->0) = -848.02565132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4647176E+00 (-0.1440012E+01)
number of electron 559.9999885 magnetization
augmentation part 41.5641486 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 = 45857.21449123
-Hartree energ DENC = -77476.59306349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92092472
PAW double counting = 65577.85321175 -65180.89160659
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.78979289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55706844 eV
energy without entropy = -847.56866428 energy(sigma->0) = -847.56093372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3377721E+00 (-0.9625305E-01)
number of electron 559.9999884 magnetization
augmentation part 41.7777841 magnetization
Broyden mixing:
rms(total) = 0.59253E+00 rms(broyden)= 0.59251E+00
rms(prec ) = 0.60984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0863 1.0863 2.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77573.89223009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.89953724
PAW double counting = 75636.15987146 -75239.25250557
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.07722748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21929637 eV
energy without entropy = -847.23089221 energy(sigma->0) = -847.22316165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4608665E-01 (-0.4120167E-01)
number of electron 559.9999884 magnetization
augmentation part 41.7026883 magnetization
Broyden mixing:
rms(total) = 0.85659E-01 rms(broyden)= 0.85614E-01
rms(prec ) = 0.96281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5226 1.0365 1.0365 1.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77698.12538728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80664153
PAW double counting = 83467.27627192 -83070.94382711
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.13016684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17320971 eV
energy without entropy = -847.18480556 energy(sigma->0) = -847.17707499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6411814E-02 (-0.7061415E-02)
number of electron 559.9999885 magnetization
augmentation part 41.6602250 magnetization
Broyden mixing:
rms(total) = 0.59236E-01 rms(broyden)= 0.59208E-01
rms(prec ) = 0.67515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.5550 1.6558 1.0256 1.0256 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77721.36877974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36349511
PAW double counting = 83043.48003850 -82647.11125213
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.48638134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17962153 eV
energy without entropy = -847.19121737 energy(sigma->0) = -847.18348681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2275387E-03 (-0.6496755E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6733620 magnetization
Broyden mixing:
rms(total) = 0.33395E-01 rms(broyden)= 0.33392E-01
rms(prec ) = 0.42323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.5024 2.2638 1.0296 1.0296 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77732.17105556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46830527
PAW double counting = 82829.19508863 -82432.74473625
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.87025415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17939399 eV
energy without entropy = -847.19098983 energy(sigma->0) = -847.18325927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1321779E-02 (-0.7011365E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6739200 magnetization
Broyden mixing:
rms(total) = 0.11685E-01 rms(broyden)= 0.11673E-01
rms(prec ) = 0.20815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
2.9636 2.5198 1.1499 1.1499 0.9080 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77749.37127325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61023003
PAW double counting = 82504.19485313 -82107.67662808
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.88115567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18071577 eV
energy without entropy = -847.19231161 energy(sigma->0) = -847.18458105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3362595E-02 (-0.4470033E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6789886 magnetization
Broyden mixing:
rms(total) = 0.13462E-01 rms(broyden)= 0.13456E-01
rms(prec ) = 0.17579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
3.1374 2.5404 1.1441 1.1441 1.1503 1.1503 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77762.06183498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68142855
PAW double counting = 82409.19442709 -82012.62830985
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.31304724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18407836 eV
energy without entropy = -847.19567421 energy(sigma->0) = -847.18794364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3950450E-02 (-0.2830725E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6782613 magnetization
Broyden mixing:
rms(total) = 0.94051E-02 rms(broyden)= 0.93967E-02
rms(prec ) = 0.12275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
3.4761 2.4420 2.2209 1.1509 1.1509 0.8968 1.0317 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77769.29183005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70721156
PAW double counting = 82458.02074181 -82061.45500575
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.11240445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18802881 eV
energy without entropy = -847.19962466 energy(sigma->0) = -847.19189409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4885204E-02 (-0.1254076E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6761036 magnetization
Broyden mixing:
rms(total) = 0.37448E-02 rms(broyden)= 0.37385E-02
rms(prec ) = 0.54904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
4.8490 2.7732 2.4845 1.0839 1.0839 1.0849 1.0849 0.9247 0.9247 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77777.89012151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74164381
PAW double counting = 82558.19018734 -82161.63302088
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.54486083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19291402 eV
energy without entropy = -847.20450986 energy(sigma->0) = -847.19677930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2197193E-02 (-0.3955633E-04)
number of electron 559.9999885 magnetization
augmentation part 41.6749325 magnetization
Broyden mixing:
rms(total) = 0.37483E-02 rms(broyden)= 0.37470E-02
rms(prec ) = 0.44047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
5.3493 2.8308 2.4701 1.0309 1.0309 1.2297 1.0285 1.0285 1.1092 0.9488
0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77781.99287237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74596214
PAW double counting = 82572.15895049 -82175.60540455
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.44500499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19511121 eV
energy without entropy = -847.20670705 energy(sigma->0) = -847.19897649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1053984E-02 (-0.2249074E-04)
number of electron 559.9999885 magnetization
augmentation part 41.6751619 magnetization
Broyden mixing:
rms(total) = 0.26177E-02 rms(broyden)= 0.26158E-02
rms(prec ) = 0.30770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
5.6601 2.8318 2.4609 1.3241 1.3241 1.2508 1.0578 1.0578 0.8654 0.8654
0.9958 0.9958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77783.05948915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74064421
PAW double counting = 82556.68194220 -82160.12897894
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.37354158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19616519 eV
energy without entropy = -847.20776104 energy(sigma->0) = -847.20003048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.7006955E-03 (-0.2976409E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6754121 magnetization
Broyden mixing:
rms(total) = 0.13713E-02 rms(broyden)= 0.13711E-02
rms(prec ) = 0.17421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8738
6.9008 3.2454 2.5344 2.4970 0.9668 0.9668 1.1745 1.1745 1.0498 1.0498
0.8677 0.9663 0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77783.72879851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73790716
PAW double counting = 82546.72893155 -82150.17682507
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.70133908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19686589 eV
energy without entropy = -847.20846173 energy(sigma->0) = -847.20073117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5715904E-03 (-0.4201702E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6757005 magnetization
Broyden mixing:
rms(total) = 0.73268E-03 rms(broyden)= 0.73192E-03
rms(prec ) = 0.87412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
7.1169 3.4006 2.6016 2.4853 1.2374 1.2374 0.9854 0.9854 1.0239 1.0239
0.8660 0.8660 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77784.45321161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73536357
PAW double counting = 82538.90570929 -82142.35445517
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.97410163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19743748 eV
energy without entropy = -847.20903332 energy(sigma->0) = -847.20130276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.8755393E-04 (-0.3100296E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6754737 magnetization
Broyden mixing:
rms(total) = 0.66898E-03 rms(broyden)= 0.66785E-03
rms(prec ) = 0.74805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
7.3309 3.5230 2.7938 2.4801 1.2587 1.2587 0.9815 0.9815 1.1232 1.1232
0.9354 0.9354 0.9385 0.8508 0.6615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77784.57900140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73778476
PAW double counting = 82540.87643947 -82144.32480026
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.85120567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19752503 eV
energy without entropy = -847.20912088 energy(sigma->0) = -847.20139032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3616824E-04 (-0.3089065E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6755980 magnetization
Broyden mixing:
rms(total) = 0.57524E-03 rms(broyden)= 0.57520E-03
rms(prec ) = 0.62603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
7.4368 3.7452 2.8031 2.4482 1.6308 1.2260 1.2260 1.0514 1.0514 0.8655
0.8910 0.8910 0.9527 0.9527 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77784.62319568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73765432
PAW double counting = 82540.20840538 -82143.65575135
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.80793194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19756120 eV
energy without entropy = -847.20915705 energy(sigma->0) = -847.20142648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2183950E-04 (-0.2209133E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6756442 magnetization
Broyden mixing:
rms(total) = 0.25981E-03 rms(broyden)= 0.25969E-03
rms(prec ) = 0.29665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.7973 4.6716 2.9210 2.4988 2.2142 0.9840 0.9840 1.2294 1.2294 0.9839
0.9839 1.0140 1.0140 1.0264 1.0264 0.8469 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77784.66936044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73815780
PAW double counting = 82542.51752598 -82145.96429188
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.76287256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19758304 eV
energy without entropy = -847.20917889 energy(sigma->0) = -847.20144832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9127281E-05 (-0.1624496E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6756442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.21449123
-Hartree energ DENC = -77784.73147960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73898728
PAW double counting = 82543.06350410 -82146.51003057
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.70183146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19759217 eV
energy without entropy = -847.20918801 energy(sigma->0) = -847.20145745
--------------------------------------------------------------------------------------------------------
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 -90.3026 2 -90.2953 3 -90.2323 4 -89.9474 5 -90.0565
6 -90.2154 7 -90.4148 8 -90.1734 9 -90.2358 10 -90.1825
11 -89.9182 12 -90.4349 13 -90.2022 14 -90.3682 15 -90.4546
16 -90.2767 17 -91.1913 18 -89.9639 19 -90.3959 20 -90.1870
21 -90.4752 22 -90.2388 23 -90.1667 24 -90.6681 25 -89.9413
26 -90.5816 27 -90.1804 28 -91.2050 29 -90.7885 30 -90.6958
31 -90.5235 32 -75.4328 33 -76.3099 34 -76.1463 35 -75.9904
36 -76.4484 37 -76.1158 38 -76.1379 39 -75.9293 40 -76.0561
41 -76.2308 42 -76.0636 43 -75.6983 44 -76.1909 45 -76.3075
46 -76.1916 47 -76.7526 48 -75.4625 49 -75.9624 50 -76.0969
51 -76.1897 52 -76.4127 53 -76.2030 54 -76.1543 55 -76.2033
56 -76.0428 57 -76.3391 58 -76.0425 59 -76.3529 60 -76.1129
61 -76.0655 62 -76.5259 63 -75.4652 64 -76.5137 65 -76.1287
66 -76.9422 67 -76.5043 68 -76.4282 69 -76.1116 70 -76.5987
71 -76.0660 72 -76.3704 73 -76.0512 74 -76.5486 75 -76.2701
76 -76.7846 77 -76.2868 78 -76.3924 79 -75.4925 80 -76.1083
81 -76.0828 82 -76.5335 83 -76.4851 84 -76.2420 85 -76.1548
86 -76.9529 87 -76.0409 88 -76.5393 89 -76.0329 90 -76.4958
91 -76.1745 92 -76.3129 93 -76.1844 94 -76.2501 95 -76.6312
96 -76.5967 97 -76.3057 98 -76.3964 99 -76.0351 100 -76.5263
101 -74.6988 102 -38.9206 103 -40.6577 104 -38.9562 105 -40.6057
106 -38.9386 107 -40.7104 108 -38.9678 109 -40.6878 110 -40.4992
111 -40.3217 112 -40.5727 113 -40.2846 114 -40.1836 115 -40.7730
116 -38.4377 117 -38.7746
E-fermi : -1.2051 XC(G=0): -6.1508 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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202 -4.3773 2.00000
203 -4.3526 2.00000
204 -4.3283 2.00000
205 -4.3147 2.00000
206 -4.2894 2.00000
207 -4.2771 2.00000
208 -4.2480 2.00000
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210 -4.2096 2.00000
211 -4.1830 2.00000
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215 -4.0743 2.00000
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247 -3.3436 2.00000
248 -3.3366 2.00000
249 -3.3100 2.00000
250 -3.2909 2.00000
251 -3.2550 2.00000
252 -3.2399 2.00000
253 -3.2235 2.00000
254 -3.2103 2.00000
255 -3.1964 2.00000
256 -3.1659 2.00000
257 -3.1482 2.00000
258 -3.1295 2.00000
259 -3.0969 2.00000
260 -3.0769 2.00000
261 -3.0737 2.00000
262 -3.0512 2.00000
263 -3.0255 2.00000
264 -3.0029 2.00000
265 -2.9888 2.00000
266 -2.9759 2.00000
267 -2.9628 2.00000
268 -2.9405 2.00000
269 -2.8647 2.00000
270 -2.8378 2.00000
271 -2.8020 2.00000
272 -2.7385 2.00000
273 -2.7092 2.00000
274 -2.6862 2.00000
275 -2.6516 2.00000
276 -2.5561 2.00000
277 -2.4971 2.00000
278 -2.4482 2.00000
279 -2.4196 2.00000
280 -1.3735 1.99993
281 2.5464 -0.00000
282 3.1384 -0.00000
283 3.6228 -0.00000
284 4.0112 -0.00000
285 4.3712 0.00000
286 4.4661 0.00000
287 4.4963 0.00000
288 4.5657 0.00000
289 4.6100 0.00000
290 4.8078 0.00000
291 4.8397 0.00000
292 5.0962 0.00000
293 5.1632 0.00000
294 5.1956 0.00000
295 5.2406 0.00000
296 5.2942 0.00000
297 5.3653 0.00000
298 5.3782 0.00000
299 5.4506 0.00000
300 5.4857 0.00000
301 5.5918 0.00000
302 5.6401 0.00000
303 5.7112 0.00000
304 5.7179 0.00000
305 5.8508 0.00000
306 5.9071 0.00000
307 5.9868 0.00000
308 6.0296 0.00000
309 6.0841 0.00000
310 6.1129 0.00000
311 6.1929 0.00000
312 6.2247 0.00000
313 6.2501 0.00000
314 6.2621 0.00000
315 6.3412 0.00000
316 6.3541 0.00000
317 6.3674 0.00000
318 6.4148 0.00000
319 6.4559 0.00000
320 6.5199 0.00000
321 6.5495 0.00000
322 6.5610 0.00000
323 6.5728 0.00000
324 6.5947 0.00000
325 6.6354 0.00000
326 6.6542 0.00000
327 6.6654 0.00000
328 6.7522 0.00000
329 6.7645 0.00000
330 6.8062 0.00000
331 6.8260 0.00000
332 6.8480 0.00000
333 6.8573 0.00000
334 6.8799 0.00000
335 6.8833 0.00000
336 6.9226 0.00000
337 6.9964 0.00000
338 7.0031 0.00000
339 7.0467 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9496 2.00000
3 -21.7993 2.00000
4 -21.7123 2.00000
5 -21.6901 2.00000
6 -21.5918 2.00000
7 -21.5481 2.00000
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20 -20.9591 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
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -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 57512.98616 57461.02369-69116.98395 -95.46695 437.34009 -164.26350
Hartree 67457.59073 67165.64750-56838.38807 -5.41398 463.52881 -107.17340
E(xc) -2610.90037 -2609.42287 -2611.03356 0.53282 -0.15241 -0.35375
Local ************************118053.92567 103.48460 -919.61324 241.87780
n-local -800.41714 -795.31002 -780.39736 -10.76881 -4.16503 -0.09978
augment 335.38472 332.19864 329.57274 1.09698 1.56482 1.89128
Kinetic 10531.18554 10479.39182 10438.72454 14.90572 23.59784 26.85943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7750413 -24.7857626 -40.9827966 8.3703845 2.1008807 -1.2619184
in kB -13.5225665 -17.8517382 -29.5175165 6.0286994 1.5131417 -0.9088862
external PRESSURE = -20.2972737 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 -.440E+01 -.103E+02 -.733E+02 -.448E+00 -.746E+00 -.416E-01 -.193E-04 -.116E-03 -.255E-03
0.232E+01 0.782E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.778E-01 -.258E+00 -.310E+00 -.206E-04 -.578E-04 0.173E-03
0.448E+02 0.563E+02 -.459E+03 -.448E+02 -.573E+02 0.458E+03 -.840E-02 0.105E+01 0.334E+00 0.129E-04 -.292E-03 0.406E-03
0.247E+01 -.906E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.896E-04 -.249E-04 0.156E-03
0.185E+02 0.662E-01 -.775E+02 -.156E+02 0.133E+01 0.781E+02 -.291E+01 -.871E+00 -.115E+01 -.964E-04 -.642E-04 -.473E-03
0.814E+01 0.280E+00 0.375E+03 -.796E+01 -.981E-01 -.375E+03 -.188E+00 -.170E+00 0.288E+00 -.729E-04 -.339E-04 0.374E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.478E-05 -.640E-04 -.171E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.151E-04 -.133E-05 0.167E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.851E-05 0.740E-04 -.108E-03
-.351E+02 0.374E+02 -.269E+02 0.409E+02 -.402E+02 0.225E+02 -.585E+01 0.282E+01 0.434E+01 -.255E-04 -.393E-04 0.267E-04
0.458E+02 0.544E+02 -.969E+02 -.517E+02 -.590E+02 0.936E+02 0.583E+01 0.463E+01 0.332E+01 -.122E-04 -.113E-03 0.699E-04
0.468E+02 -.765E+02 -.146E+03 -.517E+02 0.832E+02 0.146E+03 0.494E+01 -.667E+01 0.455E+00 -.927E-04 -.120E-04 0.140E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.772E+01 -.572E+00 0.517E-04 -.619E-04 0.277E-03
0.330E+02 -.184E+01 -.203E+03 -.370E+02 -.822E+00 0.210E+03 0.406E+01 0.262E+01 -.680E+01 -.526E-05 0.523E-04 0.381E-03
-.881E+02 0.906E+01 -.165E+03 0.961E+02 -.990E+01 0.167E+03 -.796E+01 0.880E+00 -.230E+01 -.456E-04 0.763E-04 0.127E-03
-.536E+02 0.231E+02 -.123E+03 0.596E+02 -.265E+02 0.124E+03 -.674E+01 0.374E+01 -.621E+00 -.179E-03 0.932E-04 0.122E-03
0.346E+02 -.241E+02 -.540E+02 -.363E+02 0.243E+02 0.457E+02 0.179E+01 -.218E+00 0.814E+01 -.616E-04 0.678E-04 0.297E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.200E+02 0.103E+03 -.227E-12 -.462E-12 0.173E-11 0.138E+03 0.200E+02 -.103E+03 -.754E-03 0.103E-02 0.249E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.014499 0.082597 0.072672
3.65212 1.18156 7.18930 -0.085778 -0.053568 -0.080350
2.94469 0.85262 14.25438 0.001699 -0.006909 -0.000719
0.98910 3.84707 3.50002 -0.006912 -0.017844 -0.033853
0.92085 3.69558 10.83033 -0.043315 0.525283 -0.579033
3.43530 3.58730 5.34971 -0.011017 0.012025 -0.084386
3.37320 3.35481 12.55980 -0.004645 -0.028165 0.009884
1.26609 6.12413 8.94221 -0.112097 -0.235181 0.232232
3.70954 6.05660 7.17783 -0.031328 0.002682 0.035925
3.23545 5.73352 14.49248 -0.011740 -0.054332 -0.041166
1.11662 8.70475 3.42756 0.000968 -0.009215 -0.041861
0.87078 8.50959 10.85368 0.406266 -0.198024 -0.034122
3.51474 8.46827 5.34655 -0.020143 -0.031009 -0.093606
3.38682 8.16235 12.63691 -0.004213 0.079864 -0.023089
6.09869 1.66134 9.05363 0.033669 -0.040937 -0.229307
8.48284 0.93746 7.21389 0.069309 -0.035781 -0.115472
7.93802 1.18052 14.44813 -0.009424 0.012518 0.029209
5.82459 3.56938 3.47336 0.043784 -0.007877 -0.014287
5.85726 4.11193 10.79327 -0.262092 0.854901 -0.186283
8.26296 3.36034 5.36980 0.009007 0.066972 -0.089045
8.18657 3.43578 12.55404 0.015905 0.005210 0.008799
6.17059 6.58832 9.01652 -0.061344 -0.080800 0.104450
8.54518 5.86533 7.14066 0.072395 0.014894 0.013135
7.96948 6.38173 15.21933 -0.040197 -0.032727 -0.004981
5.89578 8.44666 3.45139 0.049282 -0.008787 0.002257
5.76001 8.98597 10.84576 0.370586 -0.652091 0.561097
8.36136 8.25931 5.29831 0.010914 0.003872 -0.108220
8.21533 8.33377 12.75324 0.012341 0.014287 0.004957
9.40618 3.75865 15.25862 0.016510 -0.023843 -0.026748
5.29338 2.10588 15.17072 0.026600 -0.019393 -0.036757
5.52244 5.01111 16.25553 -0.543064 0.173716 -0.356649
0.70693 0.14143 2.41478 -0.017087 -0.014979 0.022083
0.80354 0.27316 10.26625 -0.113285 -0.009819 -0.033635
2.94701 2.33916 6.28181 0.005279 0.007908 0.035950
2.90183 1.80798 12.92578 -0.014077 0.035701 -0.036245
1.51405 2.61122 2.51433 0.000608 0.037486 0.011294
1.53129 2.68814 9.71572 -0.030019 -0.172159 -0.068202
4.08418 4.76374 6.26957 0.020791 -0.068466 -0.006071
3.51741 4.23665 13.93397 -0.005318 0.045559 -0.014933
4.54227 3.00340 4.30632 0.032744 -0.020476 0.011397
4.37915 3.64663 11.25426 -0.491537 -0.669859 1.158901
2.17960 4.23687 4.54798 -0.038103 0.019977 0.020536
1.95057 3.96711 12.01924 0.019111 0.004527 0.008346
2.61443 0.67776 8.34077 0.027226 -0.005350 -0.014638
1.47967 0.66404 14.94050 -0.008408 0.008833 0.002791
0.14594 1.40314 7.86828 -0.037093 0.026193 -0.022715
8.74224 2.23327 15.43031 -0.006382 0.003612 0.009870
0.50429 5.06347 2.56386 -0.008888 -0.017402 0.023384
0.70026 5.12930 10.09721 -0.298928 0.180988 -0.496379
3.01379 7.22496 6.27768 -0.012996 0.050623 -0.007701
3.72659 6.70749 13.26607 0.052540 -0.018330 0.006289
1.62502 7.42434 2.49227 0.003353 0.006647 0.023955
1.41301 7.57706 9.64875 -0.040569 0.134051 0.032206
4.11910 9.66193 6.27926 0.020872 -0.024038 0.025419
3.68251 9.21083 13.84592 0.002806 -0.035262 -0.029052
4.65353 7.88023 4.34164 0.015532 0.004308 0.031819
4.29534 8.47306 11.32413 0.110990 -0.089458 0.058310
2.28489 9.10392 4.49575 -0.012244 0.025599 0.034680
1.83673 8.39108 12.16756 0.051808 -0.061492 0.012424
2.70938 5.61923 8.39061 0.068964 0.019697 -0.070939
0.28934 6.25201 7.65414 -0.016783 0.065561 -0.081724
8.93228 5.20146 15.92813 0.022630 -0.000046 0.024801
5.44646 9.61874 2.44216 0.012177 -0.010815 0.014097
5.61774 0.77526 10.33697 0.069934 -0.055763 0.256073
7.97477 1.89250 6.00260 -0.026163 0.024069 0.041172
7.65969 1.95640 13.02993 0.008504 0.034322 -0.022663
6.34807 2.30089 2.53032 -0.009507 0.026242 0.006860
6.42912 3.15709 9.60395 0.086386 -0.053131 0.202053
8.57548 4.32833 6.63677 -0.010974 -0.087436 -0.032166
9.02390 4.16041 13.72291 0.013627 -0.007112 -0.013016
9.51132 3.20221 4.34874 0.052476 -0.032253 0.003812
9.23204 3.17467 11.40587 1.085426 -0.333066 -1.723308
6.98899 3.94268 4.55149 -0.044979 0.013048 0.014578
6.89333 4.23855 12.04747 0.002060 0.002151 -0.001197
7.40348 0.94330 8.42361 -0.097681 0.025339 0.085341
6.50504 0.96277 15.23409 0.033383 -0.024557 -0.019660
4.96210 1.80524 7.91040 0.077574 0.018259 0.094905
3.83316 1.48135 15.49388 -0.028838 0.010982 -0.006183
5.40975 4.75821 2.47045 -0.008153 -0.002120 -0.008266
5.73783 5.63544 10.25661 -0.193892 0.061051 -0.330237
8.05979 6.77225 5.88408 -0.032685 0.040744 0.007951
8.22186 6.99040 13.69965 0.040064 0.004349 -0.015034
6.38818 7.16377 2.51243 0.008962 0.017692 0.013894
6.32809 8.08806 9.62085 -0.011646 0.127665 -0.046921
8.67768 9.19784 6.59030 0.012103 -0.022053 0.021706
8.64743 9.52966 13.90708 0.012659 -0.017248 -0.011806
9.60864 8.12604 4.27782 0.060658 -0.026565 0.023220
9.13650 8.06737 11.37972 -0.676982 0.456488 1.610085
7.09137 8.85605 4.48321 -0.051377 0.036888 0.002641
6.76727 8.82100 12.15897 0.009704 -0.001681 0.001256
7.57319 6.05444 8.42243 -0.024220 -0.005505 -0.000887
6.51194 5.65613 15.13252 0.085558 0.010853 -0.116322
5.07830 6.63346 7.82361 0.011858 0.022282 -0.042836
4.06811 5.72443 15.92359 0.376405 -0.162949 0.118301
5.56261 3.37672 16.13558 0.069572 -0.067843 -0.016002
5.25147 2.54213 13.57597 -0.001392 -0.036645 -0.055063
8.05793 7.55968 16.35135 0.005085 -0.010589 0.010689
1.18214 3.57629 15.79775 0.000369 -0.016311 0.000162
1.72496 6.25924 14.80459 -0.050718 0.084459 -0.024051
5.94388 5.36650 17.79154 -0.086702 0.165275 0.139055
3.52856 6.76836 18.71505 0.566461 -0.279954 0.364693
1.01464 1.08523 2.51103 0.002803 -0.016288 -0.013400
1.95568 2.89529 1.69761 0.007074 -0.015321 -0.005092
0.94436 5.95778 2.56480 0.010467 0.012175 -0.011831
2.05618 7.67303 1.65822 -0.000262 -0.016095 0.001233
5.78160 0.81113 2.52924 0.002029 -0.015296 -0.027551
6.72430 2.56641 1.67514 0.000111 -0.011974 0.004096
5.78424 5.68039 2.53562 0.012779 0.019744 -0.010644
6.77779 7.41649 1.65929 0.003855 -0.018360 0.005028
5.99909 2.17760 13.05087 0.007498 -0.011938 -0.023927
0.79460 0.10960 14.51878 -0.016581 -0.007693 -0.004588
7.47071 8.32891 16.26714 -0.000324 -0.003530 -0.001286
1.46982 2.64205 15.85232 0.001444 0.011296 0.001651
1.27214 5.93794 15.60213 0.056208 -0.040725 0.120802
6.87806 5.25186 18.03103 -0.007567 0.039021 0.075034
4.39379 6.28375 18.76604 -0.656862 0.400195 -0.099688
3.34136 6.78182 17.76224 0.022265 -0.036243 -0.123665
-----------------------------------------------------------------------------------
total drift: 0.103136 0.027147 0.000327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1975921693 eV
energy without entropy= -847.2091880126 energy(sigma->0) = -847.20145745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 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 0.923 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 0.620 0.980 0.515 2.115
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 2.050
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 0.945 0.469 2.033
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 0.976 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 4.217
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 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 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 4.221
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 4.204
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 2.965 0.006 4.209
95 1.232 2.992 0.005 4.229
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 4.214
99 1.243 2.965 0.011 4.218
100 1.240 2.968 0.010 4.218
101 1.250 2.928 0.015 4.192
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 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.151 0.006 0.000 0.158
116 0.150 0.005 0.000 0.156
117 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 1040.566
User time (sec): 854.475
System time (sec): 186.091
Elapsed time (sec): 1042.927
Maximum memory used (kb): 942348.
Average memory used (kb): N/A
Minor page faults: 317470
Major page faults: 0
Voluntary context switches: 23619