iterations/neb0_image06_iter19_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 12:19:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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
POTCAR: PAW_PBE N 08Apr2002
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 F 08Apr2002
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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.329 0.658 0.522- 76 1.60 43 1.64 78 1.64 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.100 0.541 0.825- 48 1.64 16 2.34 36 2.36 20 2.42
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.42
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.39
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.66 36 2.35 16 2.35 40 2.39
38 0.351 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.62 74 1.75
43 0.350 0.593 0.521- 11 1.64 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.601 0.771- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.860 0.593 0.532- 66 0.98 5 1.66
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.742- 42 1.62 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.066 0.626 0.714- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.621 0.527- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.440 0.749 0.650- 79 0.97
74 0.463 0.686 0.633- 11 1.72 42 1.75
75 0.800 0.679 0.720- 42 1.60
76 0.316 0.678 0.383- 11 1.60
77 0.546 0.681 0.876- 42 1.60
78 0.129 0.667 0.573- 11 1.64
79 0.434 0.787 0.663- 73 0.97
80 0.575 0.710 0.502-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848942500 0.307549380 0.062925780
0.849494720 0.385235460 0.444470120
0.098829480 0.307321850 0.192488860
0.098943860 0.383407940 0.317654900
0.858211070 0.541867190 0.437037680
0.102780660 0.537454980 0.306320870
0.847399090 0.458889640 0.066399450
0.845284020 0.229659620 0.442011860
0.099298930 0.458472930 0.191978470
0.095119390 0.228905240 0.314007410
0.329171350 0.657787140 0.522412900
0.849339900 0.307961670 0.564946420
0.849287450 0.384241260 0.939113170
0.099077710 0.308838380 0.694074950
0.100047890 0.387173140 0.812703060
0.850018310 0.537151250 0.948979010
0.100185800 0.541269520 0.824940170
0.850869380 0.464113970 0.561466020
0.845330580 0.228887750 0.942477800
0.100018780 0.465132470 0.690612350
0.095434950 0.229962120 0.815033110
0.348955980 0.307549030 0.063041470
0.349588760 0.384756030 0.443640370
0.598998560 0.307709960 0.192448020
0.599982120 0.383798050 0.317923100
0.352164520 0.539315770 0.432811150
0.606838610 0.539973250 0.310714270
0.352552320 0.458748960 0.068004700
0.345122370 0.229366860 0.441839040
0.601125600 0.460122900 0.197207630
0.595248090 0.229215090 0.314093970
0.348627880 0.307654520 0.564866040
0.350376810 0.384314750 0.939635960
0.598936020 0.308272190 0.693259350
0.599737770 0.386332400 0.812164690
0.351225660 0.536903150 0.950818280
0.599173860 0.540019570 0.823964070
0.350749140 0.463175820 0.562544360
0.345370760 0.228893910 0.942633680
0.600964870 0.464680690 0.691078220
0.595286180 0.229629400 0.814933350
0.604286000 0.659645500 0.743765540
0.349771830 0.593484570 0.521179640
0.112271190 0.589736150 0.210516700
0.334276700 0.177950960 0.540736380
0.083998010 0.177178270 0.215976810
0.363126810 0.589197770 0.046460850
0.122857350 0.601340340 0.770926920
0.334171030 0.177323130 0.041073850
0.084370900 0.179237770 0.714234650
0.860082790 0.593221680 0.532444190
0.614771060 0.590836930 0.210798440
0.834082250 0.178325900 0.541121730
0.584384360 0.177543210 0.215896450
0.862427640 0.589822910 0.043831990
0.592504020 0.595678130 0.742482890
0.834268400 0.177334410 0.040958250
0.584171530 0.178763380 0.714536350
0.012691970 0.593754820 0.150104600
0.933316290 0.175086100 0.601331390
0.183040300 0.173689480 0.155837040
0.262806200 0.593691580 0.106115730
0.065857130 0.626132630 0.713823710
0.933262330 0.173838780 0.101154200
0.183870480 0.175600590 0.654369640
0.947908450 0.621081950 0.527416640
0.514212100 0.594411150 0.150631960
0.433350280 0.174633840 0.601012740
0.683370910 0.174002880 0.155717140
0.763253840 0.593781090 0.104662380
0.433245320 0.173890250 0.101206410
0.683549240 0.175363370 0.654477530
0.439650310 0.749268160 0.650112200
0.462522470 0.685726820 0.632735940
0.800253030 0.678624460 0.719899510
0.316245990 0.678173620 0.383125870
0.545900140 0.681019240 0.876418960
0.129058870 0.667153910 0.572548850
0.433817630 0.787145650 0.662960020
0.574925830 0.710027770 0.501971130
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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 -0.00050
ROPT = -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= -0.134E-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 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84894250 0.30754938 0.06292578
0.84949472 0.38523546 0.44447012
0.09882948 0.30732185 0.19248886
0.09894386 0.38340794 0.31765490
0.85821107 0.54186719 0.43703768
0.10278066 0.53745498 0.30632087
0.84739909 0.45888964 0.06639945
0.84528402 0.22965962 0.44201186
0.09929893 0.45847293 0.19197847
0.09511939 0.22890524 0.31400741
0.32917135 0.65778714 0.52241290
0.84933990 0.30796167 0.56494642
0.84928745 0.38424126 0.93911317
0.09907771 0.30883838 0.69407495
0.10004789 0.38717314 0.81270306
0.85001831 0.53715125 0.94897901
0.10018580 0.54126952 0.82494017
0.85086938 0.46411397 0.56146602
0.84533058 0.22888775 0.94247780
0.10001878 0.46513247 0.69061235
0.09543495 0.22996212 0.81503311
0.34895598 0.30754903 0.06304147
0.34958876 0.38475603 0.44364037
0.59899856 0.30770996 0.19244802
0.59998212 0.38379805 0.31792310
0.35216452 0.53931577 0.43281115
0.60683861 0.53997325 0.31071427
0.35255232 0.45874896 0.06800470
0.34512237 0.22936686 0.44183904
0.60112560 0.46012290 0.19720763
0.59524809 0.22921509 0.31409397
0.34862788 0.30765452 0.56486604
0.35037681 0.38431475 0.93963596
0.59893602 0.30827219 0.69325935
0.59973777 0.38633240 0.81216469
0.35122566 0.53690315 0.95081828
0.59917386 0.54001957 0.82396407
0.35074914 0.46317582 0.56254436
0.34537076 0.22889391 0.94263368
0.60096487 0.46468069 0.69107822
0.59528618 0.22962940 0.81493335
0.60428600 0.65964550 0.74376554
0.34977183 0.59348457 0.52117964
0.11227119 0.58973615 0.21051670
0.33427670 0.17795096 0.54073638
0.08399801 0.17717827 0.21597681
0.36312681 0.58919777 0.04646085
0.12285735 0.60134034 0.77092692
0.33417103 0.17732313 0.04107385
0.08437090 0.17923777 0.71423465
0.86008279 0.59322168 0.53244419
0.61477106 0.59083693 0.21079844
0.83408225 0.17832590 0.54112173
0.58438436 0.17754321 0.21589645
0.86242764 0.58982291 0.04383199
0.59250402 0.59567813 0.74248289
0.83426840 0.17733441 0.04095825
0.58417153 0.17876338 0.71453635
0.01269197 0.59375482 0.15010460
0.93331629 0.17508610 0.60133139
0.18304030 0.17368948 0.15583704
0.26280620 0.59369158 0.10611573
0.06585713 0.62613263 0.71382371
0.93326233 0.17383878 0.10115420
0.18387048 0.17560059 0.65436964
0.94790845 0.62108195 0.52741664
0.51421210 0.59441115 0.15063196
0.43335028 0.17463384 0.60101274
0.68337091 0.17400288 0.15571714
0.76325384 0.59378109 0.10466238
0.43324532 0.17389025 0.10120641
0.68354924 0.17536337 0.65447753
0.43965031 0.74926816 0.65011220
0.46252247 0.68572682 0.63273594
0.80025303 0.67862446 0.71989951
0.31624599 0.67817362 0.38312587
0.54590014 0.68101924 0.87641896
0.12905887 0.66715391 0.57254885
0.43381763 0.78714565 0.66296002
0.57492583 0.71002777 0.50197113
position of ions in cartesian coordinates (Angst):
6.50553127 7.78905711 0.68194304
6.50976299 9.75655031 4.81683825
0.75734019 7.78329464 2.08605182
0.75821669 9.71026617 3.44250874
6.57655725 13.72343683 4.73629097
0.78761848 13.61169231 3.31967891
6.49370397 11.62193080 0.71958810
6.47749597 5.81640547 4.79019745
0.76093763 11.61137712 2.08052059
0.72890940 5.79729989 3.40297994
2.52247297 16.65924867 5.66152442
6.50857659 7.79949885 6.12247124
6.50817466 9.73137100 10.17741359
0.75924240 7.82170258 7.52187069
0.76667699 9.80562438 8.80747436
6.51377531 13.60399999 10.28433227
0.76773380 13.70830012 8.94009111
6.52029715 11.75424323 6.08475324
6.47785277 5.79685693 10.21387696
0.76645391 11.78003796 7.48434560
0.73132757 5.82406664 8.83272572
2.67408457 7.78904824 0.68319680
2.67893363 9.74440817 4.80784604
4.59018587 7.79312399 2.08560923
4.59772298 9.72014617 3.44541529
2.69867193 13.65881905 4.69048696
4.65026495 13.67547052 3.36729133
2.70164368 11.61836791 0.73698462
2.64470723 5.80899097 4.78832455
4.60648559 11.65316459 2.13719036
4.56144564 5.80514721 3.40391802
2.67157031 7.79171990 6.12160014
2.68497253 9.73323222 10.18307920
4.58970661 7.80736314 7.51303182
4.59585051 9.78433163 8.80163991
2.69147736 13.59771656 10.30426491
4.59152921 13.67664363 8.92951286
2.68782573 11.73048345 6.09643949
2.64661067 5.79701294 10.21556627
4.60525390 11.76859609 7.48939435
4.56173753 5.81564011 8.83164460
4.63070405 16.70631386 8.06038054
2.68033651 15.03070892 5.64815927
0.86034536 14.93577568 2.28142421
2.56159578 4.50682160 5.86010074
0.64368515 4.48725230 2.34059684
2.78267706 14.92214056 0.50350831
0.94146816 15.22966572 8.35473547
2.56078602 4.49092106 0.44512799
0.64654264 4.53941161 7.74034660
6.59090043 15.02405091 5.77023612
4.71105211 14.96365426 2.28447750
6.39165569 4.51631741 5.86427688
4.47819579 4.49649485 2.33972596
6.60886925 14.93797298 0.47501867
4.54041756 15.08626346 8.04648012
6.39308218 4.49120673 0.44387520
4.47656485 4.52739711 7.74361620
0.09725984 15.03755332 1.62672258
7.15209606 4.43426559 6.51678462
1.40265612 4.39889451 1.68884652
2.01391019 15.03595169 1.15000376
0.50466977 15.85756021 7.73589314
7.15168256 4.40267571 1.09623437
1.40901788 4.44729566 7.09157392
7.26391724 15.72964568 5.71575126
3.94045874 15.05417567 1.63243771
3.32080653 4.42281156 6.51333133
5.23673962 4.40683174 1.68754713
5.84889050 15.03821864 1.13425342
3.32000221 4.40397925 1.09680018
5.23810618 4.44128778 7.09274316
3.36908429 18.97611527 7.04543494
3.54435594 17.36685459 6.85712389
6.13241899 17.18697880 7.80173816
2.42342465 17.17556073 4.15203467
4.18328736 17.24762948 9.49798014
0.98899103 16.89647336 6.20486075
3.32438788 19.93540816 7.18467011
4.40571413 17.98230531 5.43999165
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2348
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092407E+04 (-0.1160878E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -37535.74059954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96192912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01545624
eigenvalues EBANDS = -536.20973612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.40676114 eV
energy without entropy = 2092.39130489 energy(sigma->0) = 2092.40160905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231572E+04 (-0.2142831E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -37535.74059954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96192912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00428066
eigenvalues EBANDS = -2767.77045518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.16513351 eV
energy without entropy = -139.16941417 energy(sigma->0) = -139.16656040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3231920E+03 (-0.3188931E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -37535.74059954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96192912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00989741
eigenvalues EBANDS = -3090.94826700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.35712340 eV
energy without entropy = -462.34722599 energy(sigma->0) = -462.35382426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1313737E+02 (-0.1309819E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -37535.74059954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96192912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03070269
eigenvalues EBANDS = -3104.06483056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.49449225 eV
energy without entropy = -475.46378956 energy(sigma->0) = -475.48425802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4466811E+00 (-0.4463589E+00)
number of electron 325.9999896 magnetization
augmentation part 12.2470531 magnetization
Broyden mixing:
rms(total) = 0.42885E+01 rms(broyden)= 0.42852E+01
rms(prec ) = 0.44883E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -37535.74059954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96192912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079087
eigenvalues EBANDS = -3104.51142345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.94117331 eV
energy without entropy = -475.91038244 energy(sigma->0) = -475.93090969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2612722E+02 (-0.1688566E+02)
number of electron 325.9999871 magnetization
augmentation part 8.8722640 magnetization
Broyden mixing:
rms(total) = 0.31133E+01 rms(broyden)= 0.31103E+01
rms(prec ) = 0.32954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
0.7445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -37942.56677199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54913221
PAW double counting = 19871.61475227 -19202.81189962
entropy T*S EENTRO = 0.02806119
eigenvalues EBANDS = -2691.80145682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.81395002 eV
energy without entropy = -449.84201120 energy(sigma->0) = -449.82330375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1839937E+01 (-0.9466215E+01)
number of electron 325.9999939 magnetization
augmentation part 9.3815779 magnetization
Broyden mixing:
rms(total) = 0.17580E+01 rms(broyden)= 0.17550E+01
rms(prec ) = 0.18855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
1.2189 0.5311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -37963.52003024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.85196795
PAW double counting = 25170.03979747 -24500.36929087
entropy T*S EENTRO = -0.01520700
eigenvalues EBANDS = -2671.13548339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.97401334 eV
energy without entropy = -447.95880633 energy(sigma->0) = -447.96894434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1963249E+01 (-0.1244722E+01)
number of electron 325.9999927 magnetization
augmentation part 9.0622070 magnetization
Broyden mixing:
rms(total) = 0.10035E+01 rms(broyden)= 0.99928E+00
rms(prec ) = 0.10409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
1.4132 1.0353 0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38007.12688518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.96145252
PAW double counting = 30111.26084562 -29441.95944851
entropy T*S EENTRO = 0.00364540
eigenvalues EBANDS = -2629.32460658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01076398 eV
energy without entropy = -446.01440939 energy(sigma->0) = -446.01197912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6012660E+00 (-0.5952344E+00)
number of electron 325.9999918 magnetization
augmentation part 8.9871804 magnetization
Broyden mixing:
rms(total) = 0.71100E+00 rms(broyden)= 0.70974E+00
rms(prec ) = 0.74579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
1.5700 0.5167 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38024.40024519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.19901577
PAW double counting = 33002.07335039 -32332.93178296
entropy T*S EENTRO = 0.00333303
eigenvalues EBANDS = -2613.52740175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40949796 eV
energy without entropy = -445.41283099 energy(sigma->0) = -445.41060897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4700580E+00 (-0.1445772E+00)
number of electron 325.9999922 magnetization
augmentation part 9.1734824 magnetization
Broyden mixing:
rms(total) = 0.31893E+00 rms(broyden)= 0.31795E+00
rms(prec ) = 0.34572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.0572 1.1446 1.1446 0.5331 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38033.98992358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.14594079
PAW double counting = 33791.61855099 -33122.06333590
entropy T*S EENTRO = -0.00619712
eigenvalues EBANDS = -2604.81870788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93943996 eV
energy without entropy = -444.93324284 energy(sigma->0) = -444.93737425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2803316E+00 (-0.3936047E+00)
number of electron 325.9999933 magnetization
augmentation part 9.4780655 magnetization
Broyden mixing:
rms(total) = 0.82550E+00 rms(broyden)= 0.82126E+00
rms(prec ) = 0.92405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
2.1609 0.9529 0.9529 0.6327 0.6327 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38051.33746397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65894813
PAW double counting = 34561.00311087 -33891.38777195
entropy T*S EENTRO = -0.04245491
eigenvalues EBANDS = -2589.28837245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21977153 eV
energy without entropy = -445.17731662 energy(sigma->0) = -445.20561989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3842529E+00 (-0.3044383E+00)
number of electron 325.9999926 magnetization
augmentation part 9.1915463 magnetization
Broyden mixing:
rms(total) = 0.13644E+00 rms(broyden)= 0.12527E+00
rms(prec ) = 0.13058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
2.3410 1.3563 0.9436 0.9436 0.6248 0.5472 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38051.05432974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91384649
PAW double counting = 34736.64411820 -34067.12958637
entropy T*S EENTRO = -0.02660887
eigenvalues EBANDS = -2589.35719105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83551859 eV
energy without entropy = -444.80890973 energy(sigma->0) = -444.82664897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6466185E-01 (-0.1868188E-01)
number of electron 325.9999923 magnetization
augmentation part 9.1323011 magnetization
Broyden mixing:
rms(total) = 0.11635E+00 rms(broyden)= 0.11479E+00
rms(prec ) = 0.12652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.3352 2.3352 0.9568 0.9568 0.6757 0.6757 0.5330 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38055.39137594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36120068
PAW double counting = 34881.50851151 -34211.98914888
entropy T*S EENTRO = -0.02366869
eigenvalues EBANDS = -2585.53993186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90018044 eV
energy without entropy = -444.87651175 energy(sigma->0) = -444.89229088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1111737E-01 (-0.1691937E-02)
number of electron 325.9999923 magnetization
augmentation part 9.1299615 magnetization
Broyden mixing:
rms(total) = 0.12806E+00 rms(broyden)= 0.12795E+00
rms(prec ) = 0.14271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.4629 2.4629 0.9466 0.9466 0.8058 0.8058 0.7054 0.5546 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.84532015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47694819
PAW double counting = 34714.41454342 -34044.82235133
entropy T*S EENTRO = -0.02092293
eigenvalues EBANDS = -2584.28842776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91129781 eV
energy without entropy = -444.89037488 energy(sigma->0) = -444.90432350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1325888E-01 (-0.1580358E-02)
number of electron 325.9999924 magnetization
augmentation part 9.1713114 magnetization
Broyden mixing:
rms(total) = 0.24323E-01 rms(broyden)= 0.22989E-01
rms(prec ) = 0.26565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.5046 2.5046 1.0543 1.0543 0.9383 0.9383 0.6942 0.6942 0.5508 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38057.61122601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49792585
PAW double counting = 34609.13940731 -33939.51504742
entropy T*S EENTRO = -0.02636634
eigenvalues EBANDS = -2583.55696506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.89803893 eV
energy without entropy = -444.87167259 energy(sigma->0) = -444.88925015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3541418E-02 (-0.4316497E-03)
number of electron 325.9999924 magnetization
augmentation part 9.1670592 magnetization
Broyden mixing:
rms(total) = 0.33374E-01 rms(broyden)= 0.33369E-01
rms(prec ) = 0.38008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.7143 2.3986 1.1917 1.1468 1.1468 0.8453 0.8453 0.6516 0.6516 0.5543
0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38057.48617875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51375509
PAW double counting = 34602.26319266 -33932.64245912
entropy T*S EENTRO = -0.02616423
eigenvalues EBANDS = -2583.69795875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90158035 eV
energy without entropy = -444.87541613 energy(sigma->0) = -444.89285894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.9284564E-03 (-0.8815936E-03)
number of electron 325.9999924 magnetization
augmentation part 9.1801610 magnetization
Broyden mixing:
rms(total) = 0.14578E-01 rms(broyden)= 0.14171E-01
rms(prec ) = 0.16725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
2.8061 2.3296 1.1475 1.1475 1.2536 0.8664 0.8664 0.9122 0.2629 0.6871
0.5602 0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38057.77967538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53802501
PAW double counting = 34589.51376507 -33919.88969319
entropy T*S EENTRO = -0.02336298
eigenvalues EBANDS = -2583.43580008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90250881 eV
energy without entropy = -444.87914583 energy(sigma->0) = -444.89472115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1319910E-02 (-0.2051115E-03)
number of electron 325.9999924 magnetization
augmentation part 9.1761028 magnetization
Broyden mixing:
rms(total) = 0.55415E-02 rms(broyden)= 0.54905E-02
rms(prec ) = 0.74435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.7735 2.0560 2.0560 1.3580 1.3580 0.8832 0.8832 0.9191 0.9084 0.2629
0.6862 0.5658 0.5658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38057.55415327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54411321
PAW double counting = 34595.85581214 -33926.23326383
entropy T*S EENTRO = -0.02431337
eigenvalues EBANDS = -2583.66625634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90382872 eV
energy without entropy = -444.87951534 energy(sigma->0) = -444.89572426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2352263E-02 (-0.9303707E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1717312 magnetization
Broyden mixing:
rms(total) = 0.15588E-01 rms(broyden)= 0.15555E-01
rms(prec ) = 0.17597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.9587 2.3198 2.3198 1.2545 1.2545 1.1505 0.9598 0.9598 0.2629 0.8116
0.8116 0.5675 0.6049 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38057.38053968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55406309
PAW double counting = 34608.25405011 -33938.63635678
entropy T*S EENTRO = -0.02479687
eigenvalues EBANDS = -2583.84683360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90618098 eV
energy without entropy = -444.88138411 energy(sigma->0) = -444.89791536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1152645E-02 (-0.9533508E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1771169 magnetization
Broyden mixing:
rms(total) = 0.20554E-02 rms(broyden)= 0.17573E-02
rms(prec ) = 0.27716E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
3.9255 2.6262 2.2458 1.5457 1.3016 1.3016 0.9449 0.9449 0.9539 0.8199
0.8199 0.2629 0.6296 0.5710 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38057.26187492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55374673
PAW double counting = 34599.41995205 -33929.80025183
entropy T*S EENTRO = -0.02390129
eigenvalues EBANDS = -2583.96923713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90733362 eV
energy without entropy = -444.88343234 energy(sigma->0) = -444.89936653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1373255E-02 (-0.3911091E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1786746 magnetization
Broyden mixing:
rms(total) = 0.52266E-02 rms(broyden)= 0.52042E-02
rms(prec ) = 0.59087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
4.5725 2.6633 2.2511 1.4249 1.4249 1.2109 1.2109 0.9958 0.9958 0.2629
0.8155 0.8155 0.8365 0.6357 0.5713 0.5898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.99636135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55263858
PAW double counting = 34597.11175823 -33927.49113847
entropy T*S EENTRO = -0.02363753
eigenvalues EBANDS = -2584.23619908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90870688 eV
energy without entropy = -444.88506935 energy(sigma->0) = -444.90082770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3404132E-03 (-0.6728704E-05)
number of electron 325.9999924 magnetization
augmentation part 9.1788186 magnetization
Broyden mixing:
rms(total) = 0.53575E-02 rms(broyden)= 0.53561E-02
rms(prec ) = 0.60403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
5.1107 2.6654 2.4067 1.4827 1.2171 1.2171 1.3594 1.3594 0.2629 0.9520
0.9520 0.8156 0.8156 0.5730 0.5822 0.6444 0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.84109242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55097778
PAW double counting = 34597.79126428 -33928.17048801
entropy T*S EENTRO = -0.02369336
eigenvalues EBANDS = -2584.39024831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90904729 eV
energy without entropy = -444.88535393 energy(sigma->0) = -444.90114951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1484450E-03 (-0.1372824E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1773765 magnetization
Broyden mixing:
rms(total) = 0.95914E-03 rms(broyden)= 0.88246E-03
rms(prec ) = 0.10346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
5.9314 2.8634 2.6013 1.7899 1.7899 1.2175 1.2175 1.0754 1.0754 0.2629
0.8443 0.8443 0.8666 0.8666 0.5691 0.6003 0.6258 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.70732131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55133232
PAW double counting = 34600.92714186 -33931.30674338
entropy T*S EENTRO = -0.02404860
eigenvalues EBANDS = -2584.52378936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90919574 eV
energy without entropy = -444.88514713 energy(sigma->0) = -444.90117954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1418516E-03 (-0.2840440E-05)
number of electron 325.9999924 magnetization
augmentation part 9.1770663 magnetization
Broyden mixing:
rms(total) = 0.72177E-03 rms(broyden)= 0.71174E-03
rms(prec ) = 0.78469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
6.7670 3.0311 2.4926 2.2927 1.1303 1.1303 1.2970 1.2970 1.1676 1.1676
0.2629 0.9154 0.9154 0.8223 0.8223 0.5700 0.5934 0.6323 0.7099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.59666251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55130678
PAW double counting = 34602.11598896 -33932.49582044
entropy T*S EENTRO = -0.02412757
eigenvalues EBANDS = -2584.63425556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90933759 eV
energy without entropy = -444.88521002 energy(sigma->0) = -444.90129507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3621260E-04 (-0.5373287E-06)
number of electron 325.9999924 magnetization
augmentation part 9.1772370 magnetization
Broyden mixing:
rms(total) = 0.33969E-03 rms(broyden)= 0.33882E-03
rms(prec ) = 0.40687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
7.0256 3.1030 2.6710 2.1889 1.5438 1.1892 1.1892 1.2485 1.2485 1.1861
0.2629 0.9493 0.9493 0.8400 0.8400 0.5700 0.5934 0.6350 0.7218 0.7218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.53928796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55073237
PAW double counting = 34601.29842622 -33931.67837220
entropy T*S EENTRO = -0.02408876
eigenvalues EBANDS = -2584.69101622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90937380 eV
energy without entropy = -444.88528504 energy(sigma->0) = -444.90134422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2269351E-04 (-0.4127701E-06)
number of electron 325.9999924 magnetization
augmentation part 9.1773092 magnetization
Broyden mixing:
rms(total) = 0.54383E-03 rms(broyden)= 0.54316E-03
rms(prec ) = 0.62007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
7.4035 3.1986 2.7371 2.1537 2.1537 1.2108 1.2108 1.0810 1.0810 0.2629
1.0446 1.0446 1.0456 0.8586 0.8586 0.8375 0.8375 0.5699 0.5941 0.6324
0.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.49222645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55072341
PAW double counting = 34601.21887382 -33931.59892901
entropy T*S EENTRO = -0.02407725
eigenvalues EBANDS = -2584.73799376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90939650 eV
energy without entropy = -444.88531925 energy(sigma->0) = -444.90137075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1290696E-04 (-0.1358732E-06)
number of electron 325.9999924 magnetization
augmentation part 9.1771948 magnetization
Broyden mixing:
rms(total) = 0.32158E-03 rms(broyden)= 0.32109E-03
rms(prec ) = 0.36107E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
7.6570 3.6657 2.7893 2.2887 1.9983 1.1831 1.1831 1.3261 1.3261 0.2629
1.1147 1.1147 1.1393 0.8643 0.8643 0.8461 0.8461 0.8502 0.5699 0.5943
0.6320 0.7280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.45839455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55095430
PAW double counting = 34601.33391588 -33931.71413579
entropy T*S EENTRO = -0.02410009
eigenvalues EBANDS = -2584.77188190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90940940 eV
energy without entropy = -444.88530931 energy(sigma->0) = -444.90137604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1093284E-04 (-0.2443856E-06)
number of electron 325.9999924 magnetization
augmentation part 9.1769908 magnetization
Broyden mixing:
rms(total) = 0.26511E-03 rms(broyden)= 0.26138E-03
rms(prec ) = 0.29646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
7.7702 3.9494 2.7635 2.4145 1.7354 1.7354 1.1804 1.1804 1.2510 1.2510
0.2629 1.0638 1.0638 0.9560 0.9216 0.9216 0.8359 0.8359 0.5699 0.5941
0.6327 0.7519 0.7519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.41494672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55084183
PAW double counting = 34601.54655485 -33931.92676567
entropy T*S EENTRO = -0.02414811
eigenvalues EBANDS = -2584.81518926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90942034 eV
energy without entropy = -444.88527222 energy(sigma->0) = -444.90137096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4732963E-05 (-0.1111495E-06)
number of electron 325.9999924 magnetization
augmentation part 9.1769908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23354.29235854
-Hartree energ DENC = -38056.38750459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55038222
PAW double counting = 34601.44947346 -33931.82955476
entropy T*S EENTRO = -0.02415193
eigenvalues EBANDS = -2584.84230221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90942507 eV
energy without entropy = -444.88527314 energy(sigma->0) = -444.90137442
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.5628 2 -89.5998 3 -89.5632 4 -89.5830 5 -89.7904
6 -89.7506 7 -89.4408 8 -89.9133 9 -89.4555 10 -89.9063
11 -91.2238 12 -89.5382 13 -89.5844 14 -89.5530 15 -89.6454
16 -89.6809 17 -89.7343 18 -89.5573 19 -89.8989 20 -89.5722
21 -89.9093 22 -89.5607 23 -89.6205 24 -89.5643 25 -89.5670
26 -89.9216 27 -89.7698 28 -89.4198 29 -89.9167 30 -89.4491
31 -89.9089 32 -89.5437 33 -89.5873 34 -89.5461 35 -89.6306
36 -89.6581 37 -89.9192 38 -89.6010 39 -89.8986 40 -89.6168
41 -89.9108 42 -91.0742 43 -76.7024 44 -76.5877 45 -76.7071
46 -76.7083 47 -76.4824 48 -76.2895 49 -76.7077 50 -76.7086
51 -76.4460 52 -76.5644 53 -76.7017 54 -76.7079 55 -76.5429
56 -76.7849 57 -76.7088 58 -76.7030 59 -39.7810 60 -40.0136
61 -40.0439 62 -39.6892 63 -40.2290 64 -40.0411 65 -40.0165
66 -40.4345 67 -39.6966 68 -40.0232 69 -40.0413 70 -39.7359
71 -40.0431 72 -40.0111 73 -38.4610 74 -70.0699 75 -81.2071
76 -80.9505 77 -80.9929 78 -81.5030 79 -78.3311 80 -80.1526
E-fermi : -0.4894 XC(G=0): -5.5302 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.5258 2.00000
3 -25.0316 2.00000
4 -24.9985 2.00000
5 -23.4160 2.00000
6 -22.6470 2.00000
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133 -3.2216 2.00000
134 -3.2066 2.00000
135 -3.1941 2.00000
136 -2.9332 2.00000
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138 -2.6942 2.00000
139 -2.5395 2.00000
140 -2.4069 2.00000
141 -2.4051 2.00000
142 -2.3680 2.00000
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144 -2.1964 2.00000
145 -2.0870 2.00000
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148 -2.0375 2.00000
149 -1.9916 2.00000
150 -1.9745 2.00000
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157 -1.6000 2.00000
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160 -1.1822 2.00001
161 -0.9945 2.00207
162 -0.7270 2.07048
163 -0.4212 0.45818
164 -0.3990 0.31504
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166 0.8935 -0.00000
167 0.8952 -0.00000
168 0.9499 -0.00000
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170 0.9624 -0.00000
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172 1.1564 -0.00000
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174 1.2479 -0.00000
175 1.2927 -0.00000
176 1.4537 -0.00000
177 1.4814 -0.00000
178 1.6327 -0.00000
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180 1.8356 -0.00000
181 1.9425 -0.00000
182 1.9538 -0.00000
183 2.3189 -0.00000
184 2.3264 -0.00000
185 2.4025 -0.00000
186 2.4585 -0.00000
187 2.4951 -0.00000
188 2.5216 -0.00000
189 2.6394 -0.00000
190 2.6780 -0.00000
191 2.7133 -0.00000
192 2.7333 -0.00000
193 2.7584 -0.00000
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197 3.0742 -0.00000
198 3.1335 -0.00000
199 3.2380 -0.00000
200 3.3620 -0.00000
201 3.4056 -0.00000
202 3.4313 -0.00000
203 3.4617 -0.00000
204 3.4685 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7205 2.00000
2 -25.5269 2.00000
3 -25.0316 2.00000
4 -24.9972 2.00000
5 -23.4154 2.00000
6 -22.6461 2.00000
7 -21.2864 2.00000
8 -21.2844 2.00000
9 -21.2532 2.00000
10 -21.2514 2.00000
11 -21.2004 2.00000
12 -21.1664 2.00000
13 -20.8509 2.00000
14 -20.7397 2.00000
15 -20.6970 2.00000
16 -20.5932 2.00000
17 -20.5909 2.00000
18 -20.5539 2.00000
19 -20.5508 2.00000
20 -20.4655 2.00000
21 -20.3690 2.00000
22 -20.3333 2.00000
23 -16.2553 2.00000
24 -11.5762 2.00000
25 -11.5673 2.00000
26 -10.9899 2.00000
27 -10.9719 2.00000
28 -10.8959 2.00000
29 -10.6989 2.00000
30 -10.5864 2.00000
31 -10.5734 2.00000
32 -10.5600 2.00000
33 -10.4467 2.00000
34 -10.3609 2.00000
35 -10.3229 2.00000
36 -10.1711 2.00000
37 -10.0627 2.00000
38 -10.0390 2.00000
39 -10.0322 2.00000
40 -9.7451 2.00000
41 -9.5643 2.00000
42 -9.5208 2.00000
43 -9.3729 2.00000
44 -9.3423 2.00000
45 -9.2517 2.00000
46 -9.1934 2.00000
47 -9.1644 2.00000
48 -9.1218 2.00000
49 -9.1187 2.00000
50 -8.7943 2.00000
51 -8.4892 2.00000
52 -8.4260 2.00000
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54 -8.1939 2.00000
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70 -6.6500 2.00000
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72 -6.5005 2.00000
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95 -5.1312 2.00000
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100 -4.9118 2.00000
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142 -2.7738 2.00000
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144 -2.6752 2.00000
145 -2.6277 2.00000
146 -2.5381 2.00000
147 -2.4437 2.00000
148 -2.4119 2.00000
149 -2.3163 2.00000
150 -2.0711 2.00000
151 -2.0616 2.00000
152 -1.9768 2.00000
153 -1.9541 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -25.0312 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29441.34128-35023.10115 28935.98658 157.00981 -50.78073 -0.34768
Hartree 33881.08182-28720.32754 32895.61769 78.39378 -22.70412 15.38060
E(xc) -1328.15444 -1329.17463 -1327.05527 0.29707 -0.10088 -0.09479
Local -67588.84411 59479.02533-66051.42995 -230.51691 61.60729 -25.16465
n-local 897.22654 905.12331 909.36707 1.01668 -2.08081 0.95641
augment -23.05321 -20.13712 -24.80917 -0.70987 1.21950 1.97984
Kinetic 4573.41862 4544.05603 4495.07827 -5.92692 13.31463 6.34736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4268495 -19.9791145 -22.6881325 -0.4363598 0.4748781 -0.9429110
in kB -1.8486700 -15.2192342 -17.2828482 -0.3324002 0.3617418 -0.7182692
external PRESSURE = -11.4502508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.872E+00 0.464E+01 -.851E-04 -.555E-04 0.616E-04
-.341E+02 -.116E+03 0.246E+02 0.396E+02 0.122E+03 -.250E+02 -.547E+01 -.604E+01 0.268E+00 0.505E-04 0.726E-03 0.993E-04
0.362E+02 -.819E+02 0.298E+02 -.413E+02 0.827E+02 -.342E+02 0.504E+01 -.845E+00 0.440E+01 -.634E-04 0.467E-03 0.467E-04
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.527E+01 0.819E+00 -.468E+01 -.731E-04 -.601E-04 -.634E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.862E+00 0.470E+01 -.970E-04 -.160E-03 0.664E-04
0.349E+02 -.838E+02 -.335E+02 -.399E+02 0.848E+02 0.380E+02 0.504E+01 -.913E+00 -.449E+01 -.143E-03 0.450E-03 0.174E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.843E+00 -.470E+01 -.737E-04 -.160E-03 -.278E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.830E+00 0.465E+01 -.103E-03 -.551E-04 0.718E-04
0.852E+01 -.569E+02 -.331E+01 -.831E+01 0.501E+02 0.241E+01 -.318E+00 0.713E+01 0.106E+01 0.374E-03 -.142E-02 -.527E-03
0.466E+02 -.499E+03 -.864E+02 -.535E+02 0.509E+03 0.940E+02 0.722E+01 -.106E+02 -.802E+01 0.259E-02 0.212E-02 -.322E-02
-.210E+03 -.783E+03 -.842E+02 0.254E+03 0.799E+03 0.764E+02 -.442E+02 -.161E+02 0.786E+01 -.367E-02 0.234E-02 -.297E-02
0.591E+02 -.778E+03 0.356E+03 -.614E+02 0.794E+03 -.402E+03 0.220E+01 -.168E+02 0.459E+02 0.264E-02 0.268E-02 0.451E-02
0.532E+02 -.794E+03 -.329E+03 -.670E+02 0.811E+03 0.373E+03 0.138E+02 -.172E+02 -.435E+02 -.101E-02 0.186E-02 -.491E-02
0.182E+03 -.752E+03 0.239E+01 -.218E+03 0.763E+03 0.103E+02 0.360E+02 -.114E+02 -.129E+02 0.346E-02 0.291E-02 0.714E-03
0.414E+02 -.858E+03 -.680E+02 -.435E+02 0.906E+03 0.747E+02 0.200E+01 -.482E+02 -.658E+01 0.102E-02 -.536E-02 -.187E-02
-.208E+03 -.837E+03 0.272E+03 0.220E+03 0.848E+03 -.285E+03 -.119E+02 -.116E+02 0.135E+02 -.493E-02 -.286E-02 0.916E-02
-----------------------------------------------------------------------------------------------
-.863E+02 0.402E+02 0.342E+02 -.568E-13 0.568E-12 -.568E-13 0.863E+02 -.402E+02 -.342E+02 -.615E-03 0.384E-01 -.109E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50553 7.78906 0.68194 -0.000097 0.001656 -0.008496
6.50976 9.75655 4.81684 -0.005588 -0.001993 -0.011542
0.75734 7.78329 2.08605 0.002665 -0.003625 0.007690
0.75822 9.71027 3.44251 -0.004586 0.003193 0.003196
6.57656 13.72344 4.73629 -0.070686 -0.073977 0.001382
0.78762 13.61169 3.31968 0.018446 0.022958 0.036828
6.49370 11.62193 0.71959 0.025960 -0.014813 -0.019212
6.47750 5.81641 4.79020 0.002368 -0.000866 0.008128
0.76094 11.61138 2.08052 0.002609 0.011564 -0.012960
0.72891 5.79730 3.40298 0.001043 0.000746 -0.010446
2.52247 16.65925 5.66152 -0.286875 -0.343518 -0.123400
6.50858 7.79950 6.12247 0.001935 -0.005316 -0.005591
6.50817 9.73137 10.17741 0.003855 0.000239 -0.001840
0.75924 7.82170 7.52187 0.001038 -0.014803 0.004363
0.76668 9.80562 8.80747 -0.006701 -0.018383 0.029693
6.51378 13.60400 10.28433 0.043772 0.024483 0.018351
0.76773 13.70830 8.94009 0.024664 0.070686 -0.090088
6.52030 11.75424 6.08475 -0.001108 0.003684 -0.003151
6.47785 5.79686 10.21388 0.001777 0.001937 0.008206
0.76645 11.78004 7.48435 -0.007729 0.158855 0.108299
0.73133 5.82407 8.83273 0.001458 -0.004709 -0.008696
2.67408 7.78905 0.68320 0.003727 -0.001289 -0.008514
2.67893 9.74441 4.80785 0.001655 0.033051 -0.002849
4.59019 7.79312 2.08561 0.002953 -0.001741 0.014271
4.59772 9.72015 3.44542 0.004398 -0.035353 0.022075
2.69867 13.65882 4.69049 0.097307 0.158594 0.048675
4.65026 13.67547 3.36729 -0.019116 0.004174 -0.002837
2.70164 11.61837 0.73698 -0.016854 0.014922 -0.022399
2.64471 5.80899 4.78832 0.000931 0.006435 0.011991
4.60649 11.65316 2.13719 0.012277 -0.043326 -0.075536
4.56145 5.80515 3.40392 0.001716 0.007410 -0.014633
2.67157 7.79172 6.12160 0.003993 0.002933 -0.013430
2.68497 9.73323 10.18308 -0.004645 0.007685 0.006892
4.58971 7.80736 7.51303 0.001034 0.002541 0.012929
4.59585 9.78433 8.80164 -0.000394 0.005415 0.002768
2.69148 13.59772 10.30426 -0.121427 -0.022062 0.042464
4.59153 13.67664 8.92951 -0.055052 -0.084794 -0.017973
2.68783 11.73048 6.09644 -0.022380 0.098655 -0.000775
2.64661 5.79701 10.21557 0.000317 0.000056 0.010299
4.60525 11.76860 7.48939 0.007152 -0.005990 0.048524
4.56174 5.81564 8.83164 0.001425 -0.003467 -0.010987
4.63070 16.70631 8.06038 -0.058424 0.068086 -0.165815
2.68034 15.03071 5.64816 0.069783 0.140716 -0.192947
0.86035 14.93578 2.28142 -0.002864 0.014589 0.029861
2.56160 4.50682 5.86010 0.005584 0.003947 -0.003068
0.64369 4.48725 2.34060 0.004109 -0.001764 0.002963
2.78268 14.92214 0.50351 0.055184 -0.010643 -0.017159
0.94147 15.22967 8.35474 0.211097 0.370222 -0.240520
2.56079 4.49092 0.44513 0.003292 -0.002756 -0.004399
0.64654 4.53941 7.74035 0.003427 -0.004288 0.001766
6.59090 15.02405 5.77024 -0.111857 -0.123437 -0.001991
4.71105 14.96365 2.28448 -0.008114 -0.000493 0.074910
6.39166 4.51632 5.86428 0.005144 -0.002089 -0.003267
4.47820 4.49649 2.33973 0.004096 0.000456 0.003469
6.60887 14.93797 0.47502 -0.025430 -0.008993 -0.006596
4.54042 15.08626 8.04648 0.104658 0.105828 0.098432
6.39308 4.49121 0.44388 0.004280 -0.000784 -0.005095
4.47656 4.52740 7.74362 0.005014 -0.005393 0.003338
0.09726 15.03755 1.62672 -0.020304 -0.024556 -0.013399
7.15210 4.43427 6.51678 -0.000525 0.007081 -0.002517
1.40266 4.39889 1.68885 -0.001350 0.006001 0.001168
2.01391 15.03595 1.15000 0.008200 -0.011990 -0.023772
0.50467 15.85756 7.73589 -0.044709 -0.612326 0.396947
7.15168 4.40268 1.09623 -0.001234 0.004101 -0.002803
1.40902 4.44730 7.09157 -0.001665 0.004800 0.000814
7.26392 15.72965 5.71575 -0.031973 0.075984 -0.154925
3.94046 15.05418 1.63244 -0.018220 -0.037618 0.039877
3.32081 4.42281 6.51333 0.001724 0.008681 -0.003382
5.23674 4.40683 1.68755 -0.001035 0.007663 0.001909
5.84889 15.03822 1.13425 -0.015721 0.022683 0.003870
3.32000 4.40398 1.09680 -0.002567 0.005712 -0.001127
5.23811 4.44129 7.09274 -0.000437 0.002973 0.000859
3.36908 18.97612 7.04543 -0.110073 0.391975 0.158195
3.54436 17.36685 6.85712 0.237181 0.112328 -0.468809
6.13242 17.18698 7.80174 -0.285289 -0.035747 0.049163
2.42342 17.17556 4.15203 -0.091098 -0.082259 0.338174
4.18329 17.24763 9.49798 0.089477 -0.062632 -0.364389
0.98899 16.89647 6.20486 0.247541 0.128176 -0.169359
3.32439 19.93541 7.18467 -0.064520 0.104667 0.074255
4.40571 17.98231 5.43999 0.190388 -0.520750 0.583696
-----------------------------------------------------------------------------------
total drift: 0.045944 0.016888 0.074043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9094250683 eV
energy without entropy= -444.8852731374 energy(sigma->0) = -444.90137442
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.922 0.161 1.787
6 0.708 0.931 0.152 1.792
7 0.725 0.940 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.619 0.918 0.458 1.995
12 0.725 0.928 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.920 0.060 1.703
16 0.710 0.931 0.151 1.792
17 0.703 0.915 0.173 1.791
18 0.725 0.923 0.056 1.704
19 0.706 0.918 0.148 1.772
20 0.725 0.916 0.055 1.697
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.911 0.156 1.773
27 0.709 0.922 0.151 1.781
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.723
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.710 0.929 0.151 1.790
37 0.705 0.915 0.159 1.779
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.622 0.941 0.477 2.039
43 1.238 2.961 0.005 4.204
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.234 2.962 0.008 4.204
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.244 2.944 0.010 4.197
52 1.247 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.238 2.968 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.143 0.006 0.000 0.149
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.000 0.143
74 1.015 2.026 0.009 3.050
75 1.474 3.748 0.006 5.228
76 1.476 3.744 0.006 5.226
77 1.476 3.742 0.006 5.223
78 1.472 3.753 0.005 5.229
79 1.471 3.748 0.007 5.225
80 1.499 3.594 0.003 5.096
--------------------------------------------------
tot 61.80 110.31 4.97 177.08
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 804.084
User time (sec): 802.225
System time (sec): 1.860
Elapsed time (sec): 804.147
Maximum memory used (kb): 1597676.
Average memory used (kb): N/A
Minor page faults: 179199
Major page faults: 0
Voluntary context switches: 8821