iterations/neb0_image02_iter62_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 22:03:44
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.101 0.541 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.192- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.35 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.356 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
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 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.749- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.020 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.724 0.642- 74 1.05
74 0.459 0.683 0.639- 73 1.05 11 1.69 42 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.377 0.680 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.130 0.668 0.542- 11 1.62
79 0.443 0.792 0.652- 80 1.63
80 0.576 0.784 0.535- 79 1.63
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)
0.848341990 0.307047060 0.063213080
0.848470900 0.385228590 0.444834490
0.098242670 0.306961370 0.193203030
0.098230870 0.383212370 0.318122750
0.854863470 0.540844020 0.435856780
0.102741060 0.537147300 0.307755040
0.850761060 0.458505680 0.064745570
0.844852370 0.229159150 0.442097590
0.099202740 0.458266600 0.192967050
0.094770730 0.228430680 0.314195750
0.335994890 0.656146790 0.525646760
0.848652070 0.307604020 0.564549990
0.849374380 0.383623190 0.938997110
0.098770060 0.307990570 0.693516530
0.099204020 0.386030360 0.812175310
0.851079200 0.537285170 0.949247730
0.100939750 0.541263810 0.823853210
0.850049960 0.463973690 0.562896680
0.844859140 0.228385080 0.942579340
0.098790610 0.464733770 0.693247770
0.094982990 0.229238730 0.814921150
0.348112960 0.306916150 0.063238570
0.348555330 0.384994730 0.444353150
0.598218180 0.306980170 0.193078380
0.598781580 0.383351880 0.317805750
0.354396740 0.538736690 0.432628100
0.606466520 0.537517690 0.307844800
0.349672660 0.457932040 0.066850830
0.344825940 0.229079450 0.442016010
0.601512520 0.458503940 0.192457600
0.594794150 0.228461610 0.314167720
0.348532920 0.307533810 0.564255680
0.348881930 0.383483070 0.939312980
0.598465140 0.307677240 0.693345740
0.599118830 0.385423510 0.812528580
0.349157000 0.536407870 0.951508740
0.598376450 0.538377630 0.825590500
0.348749050 0.463217590 0.563663660
0.344844160 0.228325370 0.942692460
0.599598450 0.463534770 0.692298020
0.594781970 0.229122850 0.814920460
0.599192480 0.657672390 0.743517790
0.355792660 0.592268400 0.520026400
0.111184880 0.589678500 0.212486300
0.334018290 0.177830740 0.541313110
0.083786190 0.176754220 0.216045110
0.361981280 0.588744790 0.046693920
0.119925230 0.597816210 0.748865230
0.333900410 0.176736690 0.041045770
0.084076070 0.178283380 0.714770750
0.848376330 0.594660290 0.522595150
0.613946320 0.589668240 0.211690610
0.833888870 0.177957080 0.541534020
0.583957840 0.176779690 0.216022530
0.861605020 0.589790080 0.044370560
0.593372750 0.593500220 0.744367580
0.833955550 0.176797620 0.040974850
0.583955770 0.178137030 0.714897250
0.011529120 0.593285350 0.152056870
0.933126780 0.174700480 0.601730440
0.182727320 0.173299710 0.155816170
0.262013220 0.593546650 0.106298250
0.020447890 0.621849950 0.738888050
0.932866400 0.173382500 0.101261110
0.183382550 0.174853680 0.654675660
0.940425880 0.621357560 0.518243360
0.512800570 0.593432250 0.152403220
0.433204040 0.174512380 0.601511710
0.682873950 0.173377690 0.155754410
0.761670320 0.593775110 0.104657350
0.432826570 0.173340100 0.101312320
0.683256730 0.174822390 0.654757230
0.451398180 0.723781290 0.642350350
0.458793970 0.682601640 0.638878390
0.800289360 0.673693000 0.719787450
0.377462770 0.680497930 0.392823970
0.560458540 0.679892820 0.878933170
0.129520130 0.668131810 0.541578780
0.443450350 0.792246720 0.651527280
0.575584590 0.784321640 0.534608490
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)
0.84834199 0.30704706 0.06321308
0.84847090 0.38522859 0.44483449
0.09824267 0.30696137 0.19320303
0.09823087 0.38321237 0.31812275
0.85486347 0.54084402 0.43585678
0.10274106 0.53714730 0.30775504
0.85076106 0.45850568 0.06474557
0.84485237 0.22915915 0.44209759
0.09920274 0.45826660 0.19296705
0.09477073 0.22843068 0.31419575
0.33599489 0.65614679 0.52564676
0.84865207 0.30760402 0.56454999
0.84937438 0.38362319 0.93899711
0.09877006 0.30799057 0.69351653
0.09920402 0.38603036 0.81217531
0.85107920 0.53728517 0.94924773
0.10093975 0.54126381 0.82385321
0.85004996 0.46397369 0.56289668
0.84485914 0.22838508 0.94257934
0.09879061 0.46473377 0.69324777
0.09498299 0.22923873 0.81492115
0.34811296 0.30691615 0.06323857
0.34855533 0.38499473 0.44435315
0.59821818 0.30698017 0.19307838
0.59878158 0.38335188 0.31780575
0.35439674 0.53873669 0.43262810
0.60646652 0.53751769 0.30784480
0.34967266 0.45793204 0.06685083
0.34482594 0.22907945 0.44201601
0.60151252 0.45850394 0.19245760
0.59479415 0.22846161 0.31416772
0.34853292 0.30753381 0.56425568
0.34888193 0.38348307 0.93931298
0.59846514 0.30767724 0.69334574
0.59911883 0.38542351 0.81252858
0.34915700 0.53640787 0.95150874
0.59837645 0.53837763 0.82559050
0.34874905 0.46321759 0.56366366
0.34484416 0.22832537 0.94269246
0.59959845 0.46353477 0.69229802
0.59478197 0.22912285 0.81492046
0.59919248 0.65767239 0.74351779
0.35579266 0.59226840 0.52002640
0.11118488 0.58967850 0.21248630
0.33401829 0.17783074 0.54131311
0.08378619 0.17675422 0.21604511
0.36198128 0.58874479 0.04669392
0.11992523 0.59781621 0.74886523
0.33390041 0.17673669 0.04104577
0.08407607 0.17828338 0.71477075
0.84837633 0.59466029 0.52259515
0.61394632 0.58966824 0.21169061
0.83388887 0.17795708 0.54153402
0.58395784 0.17677969 0.21602253
0.86160502 0.58979008 0.04437056
0.59337275 0.59350022 0.74436758
0.83395555 0.17679762 0.04097485
0.58395577 0.17813703 0.71489725
0.01152912 0.59328535 0.15205687
0.93312678 0.17470048 0.60173044
0.18272732 0.17329971 0.15581617
0.26201322 0.59354665 0.10629825
0.02044789 0.62184995 0.73888805
0.93286640 0.17338250 0.10126111
0.18338255 0.17485368 0.65467566
0.94042588 0.62135756 0.51824336
0.51280057 0.59343225 0.15240322
0.43320404 0.17451238 0.60151171
0.68287395 0.17337769 0.15575441
0.76167032 0.59377511 0.10465735
0.43282657 0.17334010 0.10131232
0.68325673 0.17482239 0.65475723
0.45139818 0.72378129 0.64235035
0.45879397 0.68260164 0.63887839
0.80028936 0.67369300 0.71978745
0.37746277 0.68049793 0.39282397
0.56045854 0.67989282 0.87893317
0.12952013 0.66813181 0.54157878
0.44345035 0.79224672 0.65152728
0.57558459 0.78432164 0.53460849
position of ions in cartesian coordinates (Angst):
6.50092950 7.77633525 0.68505658
6.50191735 9.75637632 4.82078703
0.75284340 7.77416505 2.09379147
0.75275298 9.70531313 3.44757895
6.55090426 13.69752382 4.72349325
0.78731502 13.60389995 3.33522138
6.51946708 11.61220655 0.70166458
6.47418820 5.80373046 4.79112653
0.76020052 11.60615156 2.09123409
0.72623758 5.78528109 3.40502103
2.57476244 16.61770483 5.69657061
6.50330568 7.79044093 6.11817502
6.50884081 9.71571763 10.17615582
0.75688485 7.80023077 7.51581895
0.76021033 9.77668210 8.80175500
6.52190502 13.60739167 10.28724445
0.77351140 13.70815550 8.92831144
6.51401785 11.75069047 6.10025767
6.47424008 5.78412621 10.21497738
0.75704232 11.76994041 7.51290633
0.72786415 5.80574592 8.83151238
2.66762442 7.77301980 0.68533283
2.67101435 9.75045353 4.81557062
4.58420574 7.77464118 2.09244060
4.58852313 9.70884638 3.44414354
2.71577766 13.64415316 4.68850320
4.64741359 13.61328052 3.33619414
2.67957656 11.59767843 0.72447983
2.64243566 5.80171197 4.79024242
4.60945059 11.61216249 2.08571305
4.55796705 5.78606443 3.40471727
2.67084262 7.78866278 6.11498551
2.67351712 9.71216893 10.17957899
4.58609821 7.79229532 7.51396805
4.59110751 9.76131290 8.80558348
2.67562501 13.58517300 10.31174761
4.58541857 13.63505953 8.94713890
2.67249885 11.73154133 6.10856964
2.64257528 5.78261399 10.21620329
4.59478288 11.73957429 7.50261364
4.55787371 5.80281112 8.83150490
4.59167189 16.65634248 8.05769560
2.72647473 14.99990795 5.63566130
0.85202085 14.93431563 2.30276928
2.55961556 4.50377689 5.86635091
0.64206195 4.47651273 2.34133703
2.77389875 14.91066830 0.50603415
0.91899903 15.14041290 8.11564720
2.55871223 4.47606876 0.44482368
0.64428333 4.51524054 7.74615646
6.50119265 15.06048544 5.66349952
4.70473204 14.93405578 2.29414618
6.39017380 4.50697660 5.86874497
4.47492732 4.47715778 2.34109232
6.60256543 14.93714152 0.48085530
4.54707472 15.03110527 8.06690500
6.39068478 4.47761188 0.44405510
4.47491146 4.51153405 7.74752737
0.08834880 15.02566343 1.64787983
7.15064383 4.42449930 6.52110923
1.40025773 4.38902312 1.68862035
2.00783351 15.03228117 1.15198177
0.15669423 15.74909620 8.00752191
7.14864851 4.39111987 1.09739298
1.40527882 4.42837927 7.09489034
7.20657756 15.73662584 5.61633804
3.92964205 15.02938385 1.65163332
3.31968588 4.41973544 6.51873879
5.23293137 4.39099805 1.68795104
5.83675583 15.03806719 1.13419891
3.31679329 4.39004604 1.09794795
5.23586465 4.42758681 7.09577434
3.45910939 18.33062971 6.96131775
3.51578407 17.28770565 6.92369122
6.13269739 17.06208366 7.80052374
2.89253495 17.23442667 4.25713550
4.29484984 17.21910154 9.52522729
0.99252571 16.92123985 5.86923005
3.39820438 20.06459888 7.06077053
4.41076227 19.86388672 5.79369120
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2350
Maximum index for augmentation-charges 4212 (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 : 1696
total energy-change (2. order) : 0.2096675E+04 (-0.1159957E+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 = 22047.42265910
-Hartree energ DENC = -36230.46102528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78333683
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02373568
eigenvalues EBANDS = -530.18069248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.67536674 eV
energy without entropy = 2096.65163106 energy(sigma->0) = 2096.66745485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235571E+04 (-0.2148251E+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 = 22047.42265910
-Hartree energ DENC = -36230.46102528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78333683
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00545009
eigenvalues EBANDS = -2765.73308205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.89530842 eV
energy without entropy = -138.90075851 energy(sigma->0) = -138.89712512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3229582E+03 (-0.3193044E+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 = 22047.42265910
-Hartree energ DENC = -36230.46102528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78333683
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01669783
eigenvalues EBANDS = -3088.70249905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.85347767 eV
energy without entropy = -461.87017550 energy(sigma->0) = -461.85904362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1358483E+02 (-0.1328523E+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 = 22047.42265910
-Hartree energ DENC = -36230.46102528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78333683
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01701891
eigenvalues EBANDS = -3102.25360770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43830306 eV
energy without entropy = -475.42128415 energy(sigma->0) = -475.43263009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5501419E+00 (-0.5497511E+00)
number of electron 325.9999591 magnetization
augmentation part 12.3543943 magnetization
Broyden mixing:
rms(total) = 0.43425E+01 rms(broyden)= 0.43395E+01
rms(prec ) = 0.45488E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36230.46102528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78333683
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02114767
eigenvalues EBANDS = -3102.79962084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98844497 eV
energy without entropy = -475.96729730 energy(sigma->0) = -475.98139575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1859260E+02 (-0.1985278E+02)
number of electron 325.9999689 magnetization
augmentation part 7.8794090 magnetization
Broyden mixing:
rms(total) = 0.41186E+01 rms(broyden)= 0.41167E+01
rms(prec ) = 0.45181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36616.69623641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13523948
PAW double counting = 19963.39639148 -19295.03319524
entropy T*S EENTRO = 0.02121499
eigenvalues EBANDS = -2718.52379287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.39584527 eV
energy without entropy = -457.41706026 energy(sigma->0) = -457.40291694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5396884E+01 (-0.4206842E+01)
number of electron 325.9999628 magnetization
augmentation part 9.6044614 magnetization
Broyden mixing:
rms(total) = 0.21985E+01 rms(broyden)= 0.21959E+01
rms(prec ) = 0.23392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
1.1618 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36656.12611630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53431226
PAW double counting = 23583.69436227 -22913.28836991
entropy T*S EENTRO = -0.02008656
eigenvalues EBANDS = -2674.09759590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.99896083 eV
energy without entropy = -451.97887427 energy(sigma->0) = -451.99226531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6622515E+01 (-0.9889894E+00)
number of electron 325.9999639 magnetization
augmentation part 9.1725327 magnetization
Broyden mixing:
rms(total) = 0.10878E+01 rms(broyden)= 0.10810E+01
rms(prec ) = 0.11130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
1.4238 0.9122 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36700.69945254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37797213
PAW double counting = 29101.96724700 -28432.50740656
entropy T*S EENTRO = -0.03248132
eigenvalues EBANDS = -2626.78685806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37644604 eV
energy without entropy = -445.34396472 energy(sigma->0) = -445.36561893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6410740E+00 (-0.4254073E+00)
number of electron 325.9999642 magnetization
augmentation part 9.1107160 magnetization
Broyden mixing:
rms(total) = 0.71118E+00 rms(broyden)= 0.70837E+00
rms(prec ) = 0.72895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9262
1.6764 0.3723 0.8280 0.8280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36727.85790334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54563095
PAW double counting = 32458.87109807 -31789.65991352
entropy T*S EENTRO = -0.02709641
eigenvalues EBANDS = -2601.91172108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73537203 eV
energy without entropy = -444.70827562 energy(sigma->0) = -444.72633989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3253800E+00 (-0.1006449E+00)
number of electron 325.9999642 magnetization
augmentation part 9.1795577 magnetization
Broyden mixing:
rms(total) = 0.28540E+00 rms(broyden)= 0.28387E+00
rms(prec ) = 0.29591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.2346 1.0684 1.0684 0.3719 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36745.21646948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.29314179
PAW double counting = 33907.06412364 -33237.83015255
entropy T*S EENTRO = -0.02287465
eigenvalues EBANDS = -2586.00229405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40999199 eV
energy without entropy = -444.38711734 energy(sigma->0) = -444.40236711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2617503E-01 (-0.2688094E-01)
number of electron 325.9999643 magnetization
augmentation part 9.1204772 magnetization
Broyden mixing:
rms(total) = 0.13352E+00 rms(broyden)= 0.13334E+00
rms(prec ) = 0.13951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.3404 1.6224 0.3726 0.8617 0.8617 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36761.11872271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05541405
PAW double counting = 35145.47505488 -34476.13716528
entropy T*S EENTRO = -0.02056611
eigenvalues EBANDS = -2571.94236510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38381696 eV
energy without entropy = -444.36325085 energy(sigma->0) = -444.37696159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2143026E-02 (-0.7141044E-02)
number of electron 325.9999642 magnetization
augmentation part 9.1693715 magnetization
Broyden mixing:
rms(total) = 0.80308E-01 rms(broyden)= 0.79341E-01
rms(prec ) = 0.90660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.2170 1.7655 0.9626 0.9626 0.3729 0.6255 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36762.72449598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23740764
PAW double counting = 35119.27185302 -34449.76755975
entropy T*S EENTRO = -0.02605987
eigenvalues EBANDS = -2570.67735232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38167394 eV
energy without entropy = -444.35561407 energy(sigma->0) = -444.37298731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6662177E-03 (-0.2022691E-02)
number of electron 325.9999643 magnetization
augmentation part 9.1126168 magnetization
Broyden mixing:
rms(total) = 0.80812E-01 rms(broyden)= 0.79868E-01
rms(prec ) = 0.85734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.3616 2.3616 0.9622 0.9622 0.3734 0.7943 0.6586 0.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36761.58586032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25070028
PAW double counting = 35045.87486224 -34376.36371748
entropy T*S EENTRO = -0.02298785
eigenvalues EBANDS = -2571.83987034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38234015 eV
energy without entropy = -444.35935230 energy(sigma->0) = -444.37467754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2738548E-03 (-0.1183909E-02)
number of electron 325.9999642 magnetization
augmentation part 9.1552883 magnetization
Broyden mixing:
rms(total) = 0.30613E-01 rms(broyden)= 0.30010E-01
rms(prec ) = 0.34615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
2.4097 2.4097 1.3484 0.9832 0.9832 0.8491 0.6448 0.3737 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36762.13955289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27292301
PAW double counting = 34931.59731590 -34262.01715247
entropy T*S EENTRO = -0.01921392
eigenvalues EBANDS = -2571.38146694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38261401 eV
energy without entropy = -444.36340009 energy(sigma->0) = -444.37620937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2480613E-02 (-0.2430285E-03)
number of electron 325.9999642 magnetization
augmentation part 9.1516288 magnetization
Broyden mixing:
rms(total) = 0.13405E-01 rms(broyden)= 0.13387E-01
rms(prec ) = 0.16482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
2.6616 2.0281 2.0281 1.0074 1.0074 0.8960 0.8960 0.6466 0.3737 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36763.00336993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34156874
PAW double counting = 34921.74842632 -34252.17308040
entropy T*S EENTRO = -0.01900227
eigenvalues EBANDS = -2570.58417040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38509462 eV
energy without entropy = -444.36609236 energy(sigma->0) = -444.37876053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2505875E-02 (-0.8602098E-04)
number of electron 325.9999642 magnetization
augmentation part 9.1433206 magnetization
Broyden mixing:
rms(total) = 0.55725E-02 rms(broyden)= 0.53514E-02
rms(prec ) = 0.76507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
3.1330 2.3467 2.1406 1.0124 1.0124 1.0574 0.8764 0.8764 0.3737 0.6451
0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36763.77654930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38851957
PAW double counting = 34933.40278326 -34263.83655789
entropy T*S EENTRO = -0.01935246
eigenvalues EBANDS = -2569.85097700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38760050 eV
energy without entropy = -444.36824804 energy(sigma->0) = -444.38114968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3064355E-02 (-0.5640351E-04)
number of electron 325.9999642 magnetization
augmentation part 9.1403982 magnetization
Broyden mixing:
rms(total) = 0.10726E-01 rms(broyden)= 0.10658E-01
rms(prec ) = 0.11793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
3.2690 2.3982 2.3982 1.3162 1.0592 1.0592 1.0984 0.8510 0.8510 0.3737
0.6428 0.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.16742038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39445402
PAW double counting = 34915.52113217 -34245.95243096
entropy T*S EENTRO = -0.01977899
eigenvalues EBANDS = -2569.47115402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39066485 eV
energy without entropy = -444.37088586 energy(sigma->0) = -444.38407185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1981986E-02 (-0.4724133E-04)
number of electron 325.9999642 magnetization
augmentation part 9.1480533 magnetization
Broyden mixing:
rms(total) = 0.56966E-02 rms(broyden)= 0.55728E-02
rms(prec ) = 0.65634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
3.5906 2.4355 2.4355 1.2063 1.2063 1.0575 1.0575 0.3737 0.8536 0.8536
0.6476 0.7285 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.46425435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38646345
PAW double counting = 34913.45568806 -34243.88449519
entropy T*S EENTRO = -0.01913698
eigenvalues EBANDS = -2569.17144515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39264684 eV
energy without entropy = -444.37350986 energy(sigma->0) = -444.38626784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.8335872E-03 (-0.1235505E-04)
number of electron 325.9999642 magnetization
augmentation part 9.1463066 magnetization
Broyden mixing:
rms(total) = 0.17915E-02 rms(broyden)= 0.17607E-02
rms(prec ) = 0.22772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
4.3324 2.5815 2.5815 1.8225 1.0566 1.0566 1.0432 0.9850 0.9850 0.8212
0.8212 0.3737 0.6435 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.63308688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39342872
PAW double counting = 34918.40954402 -34248.83955343
entropy T*S EENTRO = -0.01933735
eigenvalues EBANDS = -2569.00900881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39348042 eV
energy without entropy = -444.37414307 energy(sigma->0) = -444.38703464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.9419702E-03 (-0.1178384E-04)
number of electron 325.9999642 magnetization
augmentation part 9.1458746 magnetization
Broyden mixing:
rms(total) = 0.10832E-02 rms(broyden)= 0.10807E-02
rms(prec ) = 0.13494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
5.2708 2.7755 2.4094 2.0520 1.0574 1.0574 1.1126 1.1126 0.9443 0.9443
0.3737 0.8145 0.8145 0.6434 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.84131360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39469611
PAW double counting = 34924.98747854 -34255.41736027
entropy T*S EENTRO = -0.01933214
eigenvalues EBANDS = -2568.80312436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39442239 eV
energy without entropy = -444.37509026 energy(sigma->0) = -444.38797835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2938371E-03 (-0.2469376E-05)
number of electron 325.9999642 magnetization
augmentation part 9.1452960 magnetization
Broyden mixing:
rms(total) = 0.67608E-03 rms(broyden)= 0.66655E-03
rms(prec ) = 0.79412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
5.8868 2.9625 2.3292 2.3292 1.2750 1.2750 1.0403 1.0403 0.3737 0.9918
0.9918 0.4539 0.6436 0.8594 0.8594 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.91223131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39510445
PAW double counting = 34925.48150609 -34255.91138552
entropy T*S EENTRO = -0.01937981
eigenvalues EBANDS = -2568.73286345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39471623 eV
energy without entropy = -444.37533642 energy(sigma->0) = -444.38825629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1641926E-03 (-0.1332200E-05)
number of electron 325.9999642 magnetization
augmentation part 9.1456094 magnetization
Broyden mixing:
rms(total) = 0.10312E-02 rms(broyden)= 0.10287E-02
rms(prec ) = 0.11180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
6.4174 3.0750 2.3313 2.3313 1.3301 1.3301 1.2632 0.9974 0.9974 1.0673
1.0673 0.3737 0.4539 0.6435 0.9292 0.8193 0.8193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.93769395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39336484
PAW double counting = 34924.17683249 -34254.60625662
entropy T*S EENTRO = -0.01934006
eigenvalues EBANDS = -2568.70632043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39488042 eV
energy without entropy = -444.37554037 energy(sigma->0) = -444.38843374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6698818E-04 (-0.5342614E-06)
number of electron 325.9999642 magnetization
augmentation part 9.1458380 magnetization
Broyden mixing:
rms(total) = 0.11159E-02 rms(broyden)= 0.11155E-02
rms(prec ) = 0.12119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
6.8455 3.0107 2.5695 2.5695 1.8249 1.2858 1.2858 1.0365 1.0365 0.3737
0.4539 1.0765 1.0765 0.6435 0.9514 0.9514 0.8153 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.93208091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39153556
PAW double counting = 34922.31457115 -34252.74382750
entropy T*S EENTRO = -0.01933582
eigenvalues EBANDS = -2568.71034320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39494741 eV
energy without entropy = -444.37561159 energy(sigma->0) = -444.38850214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4240056E-04 (-0.3847183E-06)
number of electron 325.9999642 magnetization
augmentation part 9.1454975 magnetization
Broyden mixing:
rms(total) = 0.26341E-03 rms(broyden)= 0.24543E-03
rms(prec ) = 0.27632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
7.1357 3.0654 2.5845 2.2924 1.9731 1.3667 1.3667 0.3737 1.0266 1.0266
0.4539 1.0806 1.0806 0.6435 0.9500 0.9500 0.9700 0.8173 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.94369737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39180936
PAW double counting = 34921.99569716 -34252.42521572
entropy T*S EENTRO = -0.01938166
eigenvalues EBANDS = -2568.69873490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39498981 eV
energy without entropy = -444.37560816 energy(sigma->0) = -444.38852926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1174329E-04 (-0.1350651E-06)
number of electron 325.9999642 magnetization
augmentation part 9.1454134 magnetization
Broyden mixing:
rms(total) = 0.23492E-03 rms(broyden)= 0.23299E-03
rms(prec ) = 0.26704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
7.2108 3.1783 2.6628 2.1592 2.1592 1.3813 1.3813 1.2365 1.2365 1.0609
1.0609 0.3737 0.4539 1.0081 1.0081 0.6435 0.9535 0.9535 0.8204 0.8204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.96545845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39290047
PAW double counting = 34923.10093171 -34253.53061385
entropy T*S EENTRO = -0.01938557
eigenvalues EBANDS = -2568.67790917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39500156 eV
energy without entropy = -444.37561599 energy(sigma->0) = -444.38853970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1685226E-04 (-0.1047168E-06)
number of electron 325.9999642 magnetization
augmentation part 9.1454224 magnetization
Broyden mixing:
rms(total) = 0.77839E-04 rms(broyden)= 0.76575E-04
rms(prec ) = 0.98742E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
7.3766 3.8349 2.8716 2.1907 2.1907 1.4085 1.4085 1.3683 1.0382 1.0382
0.3737 1.2004 1.2004 0.4539 1.0205 1.0205 0.6435 0.9829 0.9035 0.8199
0.8199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.97881704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39324272
PAW double counting = 34923.29129115 -34253.72098290
entropy T*S EENTRO = -0.01937612
eigenvalues EBANDS = -2568.66490954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39501841 eV
energy without entropy = -444.37564229 energy(sigma->0) = -444.38855970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1223386E-04 (-0.6892320E-07)
number of electron 325.9999642 magnetization
augmentation part 9.1454455 magnetization
Broyden mixing:
rms(total) = 0.10181E-03 rms(broyden)= 0.10123E-03
rms(prec ) = 0.11332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
7.4580 4.0869 2.8736 2.2057 2.2057 1.7918 1.2800 1.2800 1.3696 1.3696
1.0570 1.0570 0.3737 0.4539 1.0206 1.0206 1.0593 0.6435 0.9086 0.9086
0.8173 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.98031015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39297770
PAW double counting = 34923.07952880 -34253.50914834
entropy T*S EENTRO = -0.01937259
eigenvalues EBANDS = -2568.66323938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39503064 eV
energy without entropy = -444.37565805 energy(sigma->0) = -444.38857311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4985290E-05 (-0.2415216E-07)
number of electron 325.9999642 magnetization
augmentation part 9.1454455 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.42265910
-Hartree energ DENC = -36764.98114918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39287886
PAW double counting = 34923.09804086 -34253.52767027
entropy T*S EENTRO = -0.01937444
eigenvalues EBANDS = -2568.66229476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39503563 eV
energy without entropy = -444.37566119 energy(sigma->0) = -444.38857748
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7377 7 -89.4596 8 -89.9324 9 -89.4594 10 -89.9251
11 -90.5508 12 -89.5609 13 -89.6029 14 -89.5675 15 -89.6422
16 -89.7202 17 -89.7216 18 -89.5698 19 -89.9245 20 -89.5778
21 -89.9333 22 -89.5823 23 -89.6363 24 -89.5850 25 -89.5995
26 -89.8617 27 -89.7106 28 -89.4349 29 -89.9327 30 -89.4543
31 -89.9241 32 -89.5647 33 -89.6019 34 -89.5645 35 -89.6413
36 -89.6665 37 -89.8407 38 -89.5916 39 -89.9209 40 -89.6010
41 -89.9303 42 -90.4881 43 -76.5691 44 -76.5908 45 -76.7260
46 -76.7318 47 -76.5135 48 -76.3524 49 -76.7294 50 -76.7287
51 -76.2909 52 -76.5330 53 -76.7244 54 -76.7296 55 -76.5682
56 -76.5259 57 -76.7316 58 -76.7236 59 -39.8003 60 -40.0358
61 -40.0669 62 -39.7423 63 -40.2148 64 -40.0648 65 -40.0366
66 -40.1676 67 -39.7096 68 -40.0400 69 -40.0652 70 -39.7341
71 -40.0645 72 -40.0330 73 -38.5649 74 -68.4132 75 -80.8097
76 -80.5496 77 -80.5724 78 -81.0346 79 -79.9526 80 -79.6777
E-fermi : -0.5559 XC(G=0): -5.5581 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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201 3.4288 -0.00000
202 3.4326 -0.00000
203 3.4497 -0.00000
204 3.4540 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.1354 2.00000
3 -24.6075 2.00000
4 -24.5672 2.00000
5 -24.0921 2.00000
6 -21.3090 2.00000
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21 -20.3912 2.00000
22 -20.3521 2.00000
23 -16.4658 2.00000
24 -11.5896 2.00000
25 -11.5796 2.00000
26 -10.9909 2.00000
27 -10.9494 2.00000
28 -10.7815 2.00000
29 -10.6932 2.00000
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31 -10.5721 2.00000
32 -10.5425 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 -24.6078 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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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 28005.78302-33466.12677 27507.70088 95.90453 -104.84000 -147.29850
Hartree 32440.60619-27196.61108 31520.98330 83.64740 -104.83209 -93.49501
E(xc) -1327.94022 -1329.52411 -1327.34473 0.09249 0.00834 -0.20929
Local -64696.77143 56384.68511-63255.15289 -192.48133 213.78147 217.47574
n-local 896.91725 907.56630 909.56427 -2.51901 1.46604 0.33314
augment -25.88752 -17.44456 -26.40753 1.26343 -0.81108 5.17192
Kinetic 4559.53190 4555.38169 4506.29610 13.95139 -5.47377 16.74968
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2041398 -17.5167666 -19.8039394 -0.1411168 -0.7010909 -1.2723122
in kB -2.4407766 -13.3435230 -15.0857933 -0.1074967 -0.5340610 -0.9691930
external PRESSURE = -10.2900310 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
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
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 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 -.193E-05 0.477E-04 0.341E-04
0.127E+02 -.141E+03 -.131E+02 -.130E+02 0.147E+03 0.133E+02 0.344E+00 -.662E+01 -.226E+00 -.268E-04 -.441E-04 0.484E-04
0.176E+02 -.484E+03 -.222E+02 -.181E+02 0.481E+03 0.228E+02 0.397E+00 0.317E+01 -.589E+00 -.522E-04 -.381E-03 0.133E-03
-.207E+03 -.755E+03 -.503E+02 0.247E+03 0.769E+03 0.424E+02 -.410E+02 -.141E+02 0.791E+01 0.101E-03 -.482E-03 0.203E-04
-.431E+02 -.766E+03 0.328E+03 0.530E+02 0.785E+03 -.371E+03 -.984E+01 -.197E+02 0.427E+02 -.102E-03 -.652E-03 0.108E-03
0.476E+02 -.785E+03 -.322E+03 -.567E+02 0.803E+03 0.366E+03 0.914E+01 -.175E+02 -.434E+02 0.515E-04 -.402E-03 -.183E-03
0.196E+03 -.744E+03 0.531E+02 -.236E+03 0.756E+03 -.477E+02 0.402E+02 -.121E+02 -.543E+01 -.129E-03 -.516E-03 0.153E-03
0.156E+03 -.752E+03 -.201E+03 -.165E+03 0.760E+03 0.212E+03 0.923E+01 -.864E+01 -.115E+02 -.546E-03 0.442E-03 0.992E-03
-.188E+03 -.686E+03 0.251E+03 0.199E+03 0.686E+03 -.264E+03 -.103E+02 -.189E+00 0.128E+02 0.212E-03 0.216E-03 0.111E-04
-----------------------------------------------------------------------------------------------
-.702E+02 0.229E+01 0.561E+01 -.853E-13 -.102E-11 0.568E-13 0.703E+02 -.226E+01 -.562E+01 -.466E-03 -.517E-02 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50093 7.77634 0.68506 -0.000623 0.000626 0.010636
6.50192 9.75638 4.82079 -0.008389 -0.013701 0.001121
0.75284 7.77417 2.09379 -0.004499 -0.004073 -0.008579
0.75275 9.70531 3.44758 -0.012567 -0.025569 0.001842
6.55090 13.69752 4.72349 -0.018131 -0.015010 -0.018302
0.78732 13.60390 3.33522 0.026448 0.009504 0.045133
6.51947 11.61221 0.70166 -0.018704 -0.012802 -0.007138
6.47419 5.80373 4.79113 -0.001571 0.001569 -0.003103
0.76020 11.60615 2.09123 0.023439 -0.015399 0.021939
0.72624 5.78528 3.40502 -0.001099 0.008643 -0.002998
2.57476 16.61770 5.69657 0.024083 -0.012182 -0.086146
6.50331 7.79044 6.11818 0.001063 -0.000174 -0.004676
6.50884 9.71572 10.17616 0.001257 -0.036840 -0.003717
0.75688 7.80023 7.51582 -0.003854 -0.015517 -0.007652
0.76021 9.77668 8.80176 0.006337 -0.016421 0.003853
6.52191 13.60739 10.28724 0.021867 -0.014715 -0.020423
0.77351 13.70816 8.92831 0.000310 -0.139262 0.051282
6.51402 11.75069 6.10026 -0.005993 -0.008751 0.012030
6.47424 5.78413 10.21498 0.004585 0.014792 0.006021
0.75704 11.76994 7.51291 -0.002453 0.032438 0.023040
0.72786 5.80575 8.83151 0.000138 0.004181 0.001916
2.66762 7.77302 0.68533 0.009544 0.002681 0.009199
2.67101 9.75045 4.81557 0.003855 -0.003479 -0.010388
4.58421 7.77464 2.09244 0.003599 0.006366 -0.002338
4.58852 9.70885 3.44414 0.016537 -0.023165 -0.011031
2.71578 13.64415 4.68850 0.009823 -0.029741 -0.003463
4.64741 13.61328 3.33619 -0.041596 0.015953 0.042290
2.67958 11.59768 0.72448 0.011603 0.004263 -0.030503
2.64244 5.80171 4.79024 0.006803 -0.003482 -0.004705
4.60945 11.61216 2.08571 -0.020670 0.012360 0.043182
4.55797 5.78606 3.40472 0.006121 0.012636 -0.005413
2.67084 7.78866 6.11499 -0.000534 -0.020289 0.006970
2.67352 9.71217 10.17958 0.000692 -0.017280 0.008323
4.58610 7.79230 7.51397 0.005862 -0.012047 -0.004635
4.59111 9.76131 8.80558 -0.002067 -0.007368 0.008815
2.67563 13.58517 10.31175 -0.003074 -0.008730 -0.019976
4.58542 13.63506 8.94714 -0.025312 0.006329 -0.007978
2.67250 11.73154 6.10857 0.007277 0.035727 -0.005803
2.64258 5.78261 10.21620 0.000063 0.007414 0.006399
4.59478 11.73957 7.50261 0.005519 0.019024 0.015281
4.55787 5.80281 8.83150 0.002663 -0.005755 0.004731
4.59167 16.65634 8.05770 0.081344 -0.052970 0.052503
2.72647 14.99991 5.63566 0.052079 0.010644 -0.017581
0.85202 14.93432 2.30277 -0.006540 -0.003910 -0.004668
2.55962 4.50378 5.86635 -0.001098 -0.005491 0.006743
0.64206 4.47651 2.34134 0.001683 0.000881 -0.001402
2.77390 14.91067 0.50603 0.014911 0.004762 0.021992
0.91900 15.14041 8.11565 -0.186493 0.219976 -0.059161
2.55871 4.47607 0.44482 -0.000160 -0.005718 0.002031
0.64428 4.51524 7.74616 -0.000784 -0.000965 -0.003700
6.50119 15.06049 5.66350 -0.095846 -0.082792 -0.009643
4.70473 14.93406 2.29415 0.000286 -0.017351 -0.006049
6.39017 4.50698 5.86874 0.001130 -0.001700 0.004438
4.47493 4.47716 2.34109 0.001738 0.000843 -0.000564
6.60257 14.93714 0.48086 -0.001860 0.001705 0.006355
4.54707 15.03111 8.06691 -0.032267 0.009247 -0.018861
6.39068 4.47761 0.44406 0.001992 0.003926 -0.000848
4.47491 4.51153 7.74753 -0.000315 -0.008422 -0.004100
0.08835 15.02566 1.64788 -0.006275 0.012560 0.002614
7.15064 4.42450 6.52111 0.002780 -0.000143 0.000848
1.40026 4.38902 1.68862 0.001623 0.002246 0.002230
2.00783 15.03228 1.15198 -0.000332 -0.013416 -0.007956
0.15669 15.74910 8.00752 0.110084 -0.122589 0.025211
7.14865 4.39112 1.09739 -0.000594 0.002199 -0.002739
1.40528 4.42838 7.09489 0.002020 0.002676 0.001562
7.20658 15.73663 5.61634 0.054299 0.070344 -0.016423
3.92964 15.02938 1.65163 0.007431 0.004946 0.010962
3.31969 4.41974 6.51874 0.002396 0.002620 0.001166
5.23293 4.39100 1.68795 -0.000129 0.000775 0.002044
5.83676 15.03807 1.13420 -0.003811 0.011575 0.005556
3.31679 4.39005 1.09795 0.001026 0.000978 -0.001283
5.23586 4.42759 7.09577 0.001830 -0.000350 0.000522
3.45911 18.33063 6.96132 0.006098 -0.041346 -0.011686
3.51578 17.28771 6.92369 -0.091740 0.112542 -0.001892
6.13270 17.06208 7.80052 -0.036815 -0.003480 0.023843
2.89253 17.23443 4.25714 0.040160 -0.043839 0.059486
4.29485 17.21910 9.52523 0.000321 -0.021201 -0.070378
0.99253 16.92124 5.86923 0.013334 0.056516 -0.000745
3.39820 20.06460 7.06077 0.012318 0.030126 -0.018945
4.41076 19.86389 5.79369 0.025826 0.130841 -0.026518
-----------------------------------------------------------------------------------
total drift: 0.043773 0.023751 -0.003903
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3950356276 eV
energy without entropy= -444.3756611864 energy(sigma->0) = -444.38857748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.926 0.164 1.794
6 0.709 0.929 0.151 1.790
7 0.725 0.942 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.725 0.943 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.483 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.152 1.791
17 0.705 0.926 0.165 1.795
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.787
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.794
37 0.704 0.920 0.167 1.792
38 0.724 0.922 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.486 2.069
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
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 1.245 2.940 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.219
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 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.144 0.004 0.000 0.148
74 0.959 2.265 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.756 0.005 5.232
79 1.503 3.558 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 751.665
User time (sec): 749.773
System time (sec): 1.892
Elapsed time (sec): 751.797
Maximum memory used (kb): 1586876.
Average memory used (kb): N/A
Minor page faults: 179105
Major page faults: 0
Voluntary context switches: 8009