./iterations/neb0_image01_iter51_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 19:37:37
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 1 2.38 22 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 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 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 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 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 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.98
64 0.932 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 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.141 0.671 0.537- 11 1.62
79 0.424 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 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)
0.847880510 0.306676600 0.063440720
0.848065240 0.385063290 0.444797810
0.097727970 0.306707530 0.193215090
0.097973740 0.382977250 0.318079700
0.853461000 0.540652520 0.434931860
0.103131430 0.537168210 0.308802070
0.849600870 0.458144840 0.064743400
0.844299950 0.228863690 0.441977590
0.099089490 0.458239020 0.193152000
0.094336090 0.228211130 0.314225580
0.345665470 0.657091710 0.521085400
0.847785120 0.307326690 0.564254180
0.849083620 0.383082110 0.939022270
0.097936460 0.307428330 0.693093670
0.098958280 0.385348950 0.812071610
0.849907250 0.536900560 0.948713090
0.098721400 0.540649900 0.822497550
0.849743990 0.463896690 0.563177340
0.844252840 0.228116450 0.942718640
0.098674730 0.464126620 0.693231440
0.094277970 0.228874880 0.814970480
0.347687870 0.306624490 0.063493800
0.348289410 0.384965410 0.444533890
0.597761620 0.306578870 0.193021740
0.598393980 0.382839400 0.317751190
0.355469410 0.538856650 0.432818350
0.605474900 0.536886250 0.307185440
0.348651510 0.457874780 0.065648830
0.344460630 0.228796310 0.441942320
0.599851760 0.457982790 0.192264870
0.594389150 0.228112240 0.314046780
0.348006840 0.307273320 0.564198830
0.348483170 0.383032430 0.939267270
0.597891660 0.307419090 0.693306150
0.598744590 0.385209650 0.812619890
0.347316060 0.536509440 0.950177160
0.596882660 0.538720420 0.824863510
0.349022100 0.463415650 0.563919570
0.344122230 0.228066980 0.942810210
0.599513930 0.463561440 0.692639930
0.594195460 0.228870250 0.815087380
0.603825270 0.657868730 0.741129620
0.362825530 0.593082740 0.518103530
0.111416800 0.589569890 0.213022350
0.333510910 0.177651070 0.541566190
0.083305970 0.176554710 0.216017290
0.360963140 0.588606700 0.046125250
0.112299500 0.596287670 0.742389690
0.333256830 0.176436740 0.041077810
0.083497780 0.177861270 0.714958440
0.842897890 0.595718050 0.517558870
0.613598700 0.588888030 0.210679980
0.833434270 0.177774950 0.541753640
0.583451640 0.176422340 0.215933710
0.861838320 0.589258940 0.044341400
0.591907850 0.593786890 0.742865460
0.833484760 0.176509080 0.041044870
0.583434280 0.177879880 0.715031960
0.011638660 0.593037730 0.152710290
0.932734320 0.174516730 0.601924580
0.182303360 0.173102870 0.155829390
0.261351080 0.593173670 0.106120330
0.015050570 0.621451740 0.740546360
0.932405480 0.173167610 0.101347960
0.182840800 0.174536280 0.654861640
0.939758680 0.620893360 0.518011330
0.512396390 0.592856480 0.151597340
0.432733270 0.174380020 0.601776640
0.682392070 0.173027890 0.155682500
0.761873290 0.593250150 0.104722780
0.432276400 0.173030490 0.101267430
0.682787510 0.174605050 0.654918590
0.457892410 0.724937380 0.640229430
0.468281100 0.683919910 0.634310020
0.807234510 0.672190330 0.721472660
0.390677220 0.680276750 0.388001980
0.562245620 0.681098890 0.874838100
0.140529280 0.670535610 0.536514970
0.423603680 0.793502030 0.666130240
0.578905220 0.795642840 0.564038070
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)
0.84788051 0.30667660 0.06344072
0.84806524 0.38506329 0.44479781
0.09772797 0.30670753 0.19321509
0.09797374 0.38297725 0.31807970
0.85346100 0.54065252 0.43493186
0.10313143 0.53716821 0.30880207
0.84960087 0.45814484 0.06474340
0.84429995 0.22886369 0.44197759
0.09908949 0.45823902 0.19315200
0.09433609 0.22821113 0.31422558
0.34566547 0.65709171 0.52108540
0.84778512 0.30732669 0.56425418
0.84908362 0.38308211 0.93902227
0.09793646 0.30742833 0.69309367
0.09895828 0.38534895 0.81207161
0.84990725 0.53690056 0.94871309
0.09872140 0.54064990 0.82249755
0.84974399 0.46389669 0.56317734
0.84425284 0.22811645 0.94271864
0.09867473 0.46412662 0.69323144
0.09427797 0.22887488 0.81497048
0.34768787 0.30662449 0.06349380
0.34828941 0.38496541 0.44453389
0.59776162 0.30657887 0.19302174
0.59839398 0.38283940 0.31775119
0.35546941 0.53885665 0.43281835
0.60547490 0.53688625 0.30718544
0.34865151 0.45787478 0.06564883
0.34446063 0.22879631 0.44194232
0.59985176 0.45798279 0.19226487
0.59438915 0.22811224 0.31404678
0.34800684 0.30727332 0.56419883
0.34848317 0.38303243 0.93926727
0.59789166 0.30741909 0.69330615
0.59874459 0.38520965 0.81261989
0.34731606 0.53650944 0.95017716
0.59688266 0.53872042 0.82486351
0.34902210 0.46341565 0.56391957
0.34412223 0.22806698 0.94281021
0.59951393 0.46356144 0.69263993
0.59419546 0.22887025 0.81508738
0.60382527 0.65786873 0.74112962
0.36282553 0.59308274 0.51810353
0.11141680 0.58956989 0.21302235
0.33351091 0.17765107 0.54156619
0.08330597 0.17655471 0.21601729
0.36096314 0.58860670 0.04612525
0.11229950 0.59628767 0.74238969
0.33325683 0.17643674 0.04107781
0.08349778 0.17786127 0.71495844
0.84289789 0.59571805 0.51755887
0.61359870 0.58888803 0.21067998
0.83343427 0.17777495 0.54175364
0.58345164 0.17642234 0.21593371
0.86183832 0.58925894 0.04434140
0.59190785 0.59378689 0.74286546
0.83348476 0.17650908 0.04104487
0.58343428 0.17787988 0.71503196
0.01163866 0.59303773 0.15271029
0.93273432 0.17451673 0.60192458
0.18230336 0.17310287 0.15582939
0.26135108 0.59317367 0.10612033
0.01505057 0.62145174 0.74054636
0.93240548 0.17316761 0.10134796
0.18284080 0.17453628 0.65486164
0.93975868 0.62089336 0.51801133
0.51239639 0.59285648 0.15159734
0.43273327 0.17438002 0.60177664
0.68239207 0.17302789 0.15568250
0.76187329 0.59325015 0.10472278
0.43227640 0.17303049 0.10126743
0.68278751 0.17460505 0.65491859
0.45789241 0.72493738 0.64022943
0.46828110 0.68391991 0.63431002
0.80723451 0.67219033 0.72147266
0.39067722 0.68027675 0.38800198
0.56224562 0.68109889 0.87483810
0.14052928 0.67053561 0.53651497
0.42360368 0.79350203 0.66613024
0.57890522 0.79564284 0.56403807
position of ions in cartesian coordinates (Angst):
6.49739314 7.76695291 0.68752358
6.49880874 9.75218990 4.82038951
0.74889921 7.76773625 2.09392217
0.75078257 9.69935843 3.44711241
6.54015699 13.69267385 4.71346965
0.79030646 13.60442952 3.34656832
6.51057643 11.60306785 0.70164106
6.46995495 5.79624759 4.78982606
0.75933267 11.60545307 2.09323844
0.72290689 5.77972072 3.40534431
2.64886906 16.64163607 5.64713796
6.49666215 7.78341722 6.11496925
6.50661269 9.70201413 10.17642849
0.75049689 7.78599137 7.51123631
0.75832720 9.75942458 8.80063118
6.51292425 13.59765096 10.28145042
0.75651196 13.69260750 8.91361980
6.51167317 11.74874035 6.10329926
6.46959394 5.77732284 10.21648701
0.75615432 11.75456360 7.51272936
0.72246151 5.79653099 8.83204698
2.66436692 7.76563316 0.68809882
2.66897658 9.74971097 4.81752934
4.58070707 7.76447778 2.09182678
4.58555291 9.69586721 3.44355226
2.72399764 13.64719129 4.69056499
4.63981471 13.59728854 3.32904848
2.67175139 11.59622825 0.71145344
2.63963625 5.79454111 4.78944383
4.59672402 11.59896374 2.08362439
4.55486350 5.77721621 3.40340661
2.66681122 7.78206556 6.11436941
2.67046138 9.70075593 10.17908361
4.58170358 7.78575736 7.51353901
4.58823967 9.75589664 8.80657303
2.66151770 13.58774538 10.29731693
4.57397151 13.64374110 8.93926032
2.67459125 11.73655744 6.11134300
2.63704306 5.77606995 10.21747938
4.59413520 11.74024974 7.50631901
4.55337923 5.79641373 8.83331386
4.62717343 16.66131503 8.03181439
2.78036832 15.02053209 5.61482266
0.85379808 14.93156495 2.30857859
2.55572745 4.49922653 5.86909361
0.63838198 4.47145990 2.34103554
2.76609664 14.90717101 0.49987133
0.86056230 15.10170079 8.04547009
2.55378041 4.46847216 0.44517091
0.63985184 4.50455010 7.74819050
6.45921082 15.08727448 5.60892004
4.70206820 14.91429603 2.28319372
6.38669015 4.50236394 5.87112505
4.47104826 4.46810747 2.34012976
6.60435323 14.92368977 0.48053928
4.53584905 15.03836553 8.05062614
6.38707706 4.47030426 0.44481393
4.47091523 4.50502142 7.74898726
0.08918822 15.01939216 1.65496112
7.14763637 4.41984561 6.52321317
1.39700888 4.38403791 1.68876362
2.00275946 15.02283500 1.15005361
0.11533402 15.73901106 8.02549345
7.14511643 4.38567752 1.09833419
1.40112733 4.42034073 7.09690586
7.20146474 15.72486941 5.61382347
3.92654478 15.01480178 1.64289979
3.31607832 4.41638326 6.52160991
5.22923867 4.38213895 1.68717173
5.83831121 15.02477195 1.13490799
3.31257728 4.38220480 1.09746147
5.23226897 4.42208242 7.09752304
3.50887533 18.35990907 6.93833279
3.58848490 17.32109242 6.87418261
6.18591877 17.02402674 7.81878680
2.99379860 17.22882503 4.20487834
4.30854441 17.24964671 9.48084795
1.07688993 16.98211897 5.81435222
3.24611736 20.09639111 7.21902660
4.43620859 20.15060969 6.11262721
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2351
Maximum index for augmentation-charges 4215 (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) : 0.2088235E+04 (-0.1160621E+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 = 21724.11933934
-Hartree energ DENC = -35908.12029143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68197163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00360870
eigenvalues EBANDS = -537.53722529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.23475584 eV
energy without entropy = 2088.23114714 energy(sigma->0) = 2088.23355294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229494E+04 (-0.2142033E+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 = 21724.11933934
-Hartree energ DENC = -35908.12029143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68197163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00655954
eigenvalues EBANDS = -2767.03416345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25923148 eV
energy without entropy = -141.26579102 energy(sigma->0) = -141.26141799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3205792E+03 (-0.3169622E+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 = 21724.11933934
-Hartree energ DENC = -35908.12029143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68197163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00339444
eigenvalues EBANDS = -3087.60336522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.83838722 eV
energy without entropy = -461.83499279 energy(sigma->0) = -461.83725574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1352702E+02 (-0.1330228E+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 = 21724.11933934
-Hartree energ DENC = -35908.12029143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68197163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00603084
eigenvalues EBANDS = -3101.12775209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36541049 eV
energy without entropy = -475.35937965 energy(sigma->0) = -475.36340021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4827161E+00 (-0.4824557E+00)
number of electron 325.9999935 magnetization
augmentation part 12.3706123 magnetization
Broyden mixing:
rms(total) = 0.43487E+01 rms(broyden)= 0.43456E+01
rms(prec ) = 0.45575E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -35908.12029143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68197163
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00910973
eigenvalues EBANDS = -3101.60738931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.84812661 eV
energy without entropy = -475.83901688 energy(sigma->0) = -475.84509003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1726279E+02 (-0.2393519E+02)
number of electron 325.9999900 magnetization
augmentation part 7.8932693 magnetization
Broyden mixing:
rms(total) = 0.41076E+01 rms(broyden)= 0.41057E+01
rms(prec ) = 0.44999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36291.88280606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13453091
PAW double counting = 19959.39814154 -19291.07969147
entropy T*S EENTRO = 0.04923026
eigenvalues EBANDS = -2721.20595082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.58533209 eV
energy without entropy = -458.63456236 energy(sigma->0) = -458.60174218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.7264670E+01 (-0.4147051E+01)
number of electron 325.9999970 magnetization
augmentation part 9.5754402 magnetization
Broyden mixing:
rms(total) = 0.21643E+01 rms(broyden)= 0.21618E+01
rms(prec ) = 0.23031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
1.1610 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36333.42622289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51737343
PAW double counting = 23609.16238779 -22938.78146851
entropy T*S EENTRO = -0.02292233
eigenvalues EBANDS = -2672.77102288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.32066185 eV
energy without entropy = -451.29773952 energy(sigma->0) = -451.31302108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5964083E+01 (-0.1016848E+01)
number of electron 325.9999927 magnetization
augmentation part 9.0429349 magnetization
Broyden mixing:
rms(total) = 0.11642E+01 rms(broyden)= 0.11547E+01
rms(prec ) = 0.11834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
1.3283 0.8839 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36374.48309892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31660053
PAW double counting = 29099.74583481 -28430.24566685
entropy T*S EENTRO = -0.03087030
eigenvalues EBANDS = -2629.66059130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35657848 eV
energy without entropy = -445.32570818 energy(sigma->0) = -445.34628838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6323235E+00 (-0.5628405E+00)
number of electron 325.9999942 magnetization
augmentation part 9.2537618 magnetization
Broyden mixing:
rms(total) = 0.60930E+00 rms(broyden)= 0.60767E+00
rms(prec ) = 0.63714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
1.8243 0.3567 0.8299 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36399.87418112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89827284
PAW double counting = 31948.00231282 -31278.61682660
entropy T*S EENTRO = -0.04671505
eigenvalues EBANDS = -2606.08833141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72425497 eV
energy without entropy = -444.67753992 energy(sigma->0) = -444.70868328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2165434E+00 (-0.1133040E+00)
number of electron 325.9999925 magnetization
augmentation part 9.0100163 magnetization
Broyden mixing:
rms(total) = 0.50825E+00 rms(broyden)= 0.50531E+00
rms(prec ) = 0.53206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1411
2.3422 1.4260 0.9791 0.3506 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36422.26974578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.60409155
PAW double counting = 34143.92258774 -33474.70530292
entropy T*S EENTRO = 0.00132500
eigenvalues EBANDS = -2586.06188067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50771153 eV
energy without entropy = -444.50903653 energy(sigma->0) = -444.50815320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2313888E+00 (-0.4355849E+00)
number of electron 325.9999961 magnetization
augmentation part 9.6157810 magnetization
Broyden mixing:
rms(total) = 0.10874E+01 rms(broyden)= 0.10781E+01
rms(prec ) = 0.12010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
2.3105 1.0383 1.0383 0.6482 0.3885 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36441.07592419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93694447
PAW double counting = 35050.82485816 -34381.31223156
entropy T*S EENTRO = -0.02983276
eigenvalues EBANDS = -2569.08412799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73910033 eV
energy without entropy = -444.70926757 energy(sigma->0) = -444.72915607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4191272E+00 (-0.4921486E+00)
number of electron 325.9999927 magnetization
augmentation part 9.0174992 magnetization
Broyden mixing:
rms(total) = 0.31970E+00 rms(broyden)= 0.29812E+00
rms(prec ) = 0.32173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9845
2.3206 1.6133 0.8097 0.7553 0.7553 0.3646 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36436.53718559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19643260
PAW double counting = 35168.68353122 -34499.29809565
entropy T*S EENTRO = -0.01411946
eigenvalues EBANDS = -2573.35174975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31997309 eV
energy without entropy = -444.30585362 energy(sigma->0) = -444.31526660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8688769E-01 (-0.2284962E-01)
number of electron 325.9999934 magnetization
augmentation part 9.1316315 magnetization
Broyden mixing:
rms(total) = 0.44028E-01 rms(broyden)= 0.43936E-01
rms(prec ) = 0.48429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
2.1915 2.0546 0.8931 0.8931 0.9303 0.6801 0.3627 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36437.06674285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10691599
PAW double counting = 35037.71085445 -34368.17394479
entropy T*S EENTRO = -0.02110948
eigenvalues EBANDS = -2572.96404765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40686078 eV
energy without entropy = -444.38575130 energy(sigma->0) = -444.39982429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1753525E-02 (-0.2251720E-02)
number of electron 325.9999934 magnetization
augmentation part 9.1551384 magnetization
Broyden mixing:
rms(total) = 0.26433E-01 rms(broyden)= 0.26336E-01
rms(prec ) = 0.31406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.4597 1.9157 1.0271 1.0271 1.0039 0.7469 0.7469 0.3636 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36437.27274225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12769389
PAW double counting = 34964.08796672 -34294.50228150
entropy T*S EENTRO = -0.01847430
eigenvalues EBANDS = -2572.83199041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40861430 eV
energy without entropy = -444.39014000 energy(sigma->0) = -444.40245620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5357774E-02 (-0.9395261E-03)
number of electron 325.9999935 magnetization
augmentation part 9.1677863 magnetization
Broyden mixing:
rms(total) = 0.63061E-01 rms(broyden)= 0.62920E-01
rms(prec ) = 0.70238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1047
2.4732 2.4732 1.3098 1.0301 0.8883 0.8883 0.6750 0.6750 0.3635 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36438.78571736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21737941
PAW double counting = 34954.46444148 -34284.87503665
entropy T*S EENTRO = -0.02024807
eigenvalues EBANDS = -2571.41600444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41397208 eV
energy without entropy = -444.39372401 energy(sigma->0) = -444.40722272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1165880E-02 (-0.1922377E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1501145 magnetization
Broyden mixing:
rms(total) = 0.22034E-01 rms(broyden)= 0.21717E-01
rms(prec ) = 0.24891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
2.8312 2.5086 1.4565 0.9694 0.9694 0.9768 0.8000 0.8000 0.6558 0.3635
0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36439.02318655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23765408
PAW double counting = 34910.91720646 -34241.32563664
entropy T*S EENTRO = -0.01895963
eigenvalues EBANDS = -2571.20109748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41280620 eV
energy without entropy = -444.39384657 energy(sigma->0) = -444.40648632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2810895E-02 (-0.1226826E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1397218 magnetization
Broyden mixing:
rms(total) = 0.96437E-02 rms(broyden)= 0.90588E-02
rms(prec ) = 0.10648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
2.8382 2.5843 1.5775 1.1641 1.1641 0.8990 0.8990 0.8561 0.7222 0.6869
0.3635 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36439.40657609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26799200
PAW double counting = 34898.75954069 -34229.16797148
entropy T*S EENTRO = -0.02074051
eigenvalues EBANDS = -2570.84907524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41561709 eV
energy without entropy = -444.39487658 energy(sigma->0) = -444.40870359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2027577E-02 (-0.5092943E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1404329 magnetization
Broyden mixing:
rms(total) = 0.60865E-02 rms(broyden)= 0.60664E-02
rms(prec ) = 0.71875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
3.1914 2.3495 2.1719 1.1654 1.1654 0.9339 0.9339 0.9504 0.9504 0.7497
0.6747 0.3635 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36439.74520898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27563147
PAW double counting = 34894.33498392 -34224.74450319
entropy T*S EENTRO = -0.02077763
eigenvalues EBANDS = -2570.51898380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41764467 eV
energy without entropy = -444.39686704 energy(sigma->0) = -444.41071879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1867270E-02 (-0.2396869E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1394638 magnetization
Broyden mixing:
rms(total) = 0.82465E-02 rms(broyden)= 0.82315E-02
rms(prec ) = 0.91162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
3.1448 2.4173 2.3105 1.1623 1.1623 1.2976 0.2707 0.3635 0.8973 0.8973
0.9798 0.7807 0.7807 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.09617217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28785401
PAW double counting = 34897.69774463 -34228.10946299
entropy T*S EENTRO = -0.02118923
eigenvalues EBANDS = -2570.17949974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41951194 eV
energy without entropy = -444.39832271 energy(sigma->0) = -444.41244886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1021729E-02 (-0.1173949E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1411588 magnetization
Broyden mixing:
rms(total) = 0.45910E-02 rms(broyden)= 0.45835E-02
rms(prec ) = 0.51143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
3.4237 2.4308 2.0688 1.5489 1.5489 0.2707 0.3635 1.0119 1.0119 0.9160
0.9160 0.9064 0.9064 0.7493 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.25687062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28581412
PAW double counting = 34898.78582321 -34229.19880794
entropy T*S EENTRO = -0.02087565
eigenvalues EBANDS = -2570.01683034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42053367 eV
energy without entropy = -444.39965802 energy(sigma->0) = -444.41357512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.9730570E-03 (-0.1403600E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1436401 magnetization
Broyden mixing:
rms(total) = 0.23266E-02 rms(broyden)= 0.22640E-02
rms(prec ) = 0.26525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
4.1877 2.4593 2.4593 1.8901 1.8901 1.1218 1.1218 1.0920 0.9295 0.9295
0.2707 0.3635 0.8211 0.8211 0.7404 0.6826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.47983401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28642955
PAW double counting = 34900.44054470 -34230.85372307
entropy T*S EENTRO = -0.02034314
eigenvalues EBANDS = -2569.79579431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42150673 eV
energy without entropy = -444.40116358 energy(sigma->0) = -444.41472568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6073358E-03 (-0.1105809E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1439256 magnetization
Broyden mixing:
rms(total) = 0.33249E-02 rms(broyden)= 0.33185E-02
rms(prec ) = 0.36766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
5.2996 2.7493 2.4972 1.5273 1.5273 1.3843 0.2707 0.3635 1.0235 1.0235
1.0422 1.0422 0.9159 0.9159 0.7869 0.7869 0.6753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.67463983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28802110
PAW double counting = 34903.36786562 -34233.78135640
entropy T*S EENTRO = -0.02022828
eigenvalues EBANDS = -2569.60298982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42211406 eV
energy without entropy = -444.40188578 energy(sigma->0) = -444.41537130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1330965E-03 (-0.4098304E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1434732 magnetization
Broyden mixing:
rms(total) = 0.19097E-02 rms(broyden)= 0.19052E-02
rms(prec ) = 0.20794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
5.4973 2.7391 2.5097 1.4829 1.4829 1.3192 1.3192 1.0979 1.0979 0.2707
0.3635 0.9222 0.9222 0.8607 0.8607 0.6767 0.8243 0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.67690418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28716221
PAW double counting = 34903.17725274 -34233.58990527
entropy T*S EENTRO = -0.02039980
eigenvalues EBANDS = -2569.60066641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42224716 eV
energy without entropy = -444.40184736 energy(sigma->0) = -444.41544723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4846342E-04 (-0.1214715E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1432520 magnetization
Broyden mixing:
rms(total) = 0.91037E-03 rms(broyden)= 0.90531E-03
rms(prec ) = 0.10090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
6.1378 2.9109 2.5429 1.8345 1.4408 1.4408 1.2189 1.2189 0.2707 0.3635
1.0920 1.0920 0.9269 0.9269 0.9789 0.8435 0.8435 0.7628 0.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.68853586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28759302
PAW double counting = 34903.09139286 -34233.50439230
entropy T*S EENTRO = -0.02047794
eigenvalues EBANDS = -2569.58908896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42229562 eV
energy without entropy = -444.40181768 energy(sigma->0) = -444.41546964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.8435391E-04 (-0.1301508E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1430237 magnetization
Broyden mixing:
rms(total) = 0.50814E-03 rms(broyden)= 0.50318E-03
rms(prec ) = 0.55175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
6.7704 3.0594 2.5042 1.8212 1.8212 1.8423 1.0467 1.0467 1.1729 1.1729
0.2707 0.3635 0.9301 0.9301 0.9611 0.8764 0.8764 0.6764 0.7912 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.70957235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28739109
PAW double counting = 34903.68384607 -34234.09676193
entropy T*S EENTRO = -0.02052675
eigenvalues EBANDS = -2569.56796966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42237998 eV
energy without entropy = -444.40185322 energy(sigma->0) = -444.41553773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4115401E-04 (-0.3293628E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1428433 magnetization
Broyden mixing:
rms(total) = 0.38040E-03 rms(broyden)= 0.37642E-03
rms(prec ) = 0.41025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
7.0242 3.3227 2.4614 2.3761 1.5389 1.5389 1.1105 1.1105 0.2707 0.3635
1.2394 1.0247 1.0247 0.9205 0.9205 1.0325 1.0325 0.6769 0.8415 0.8415
0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.71881536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28724509
PAW double counting = 34903.68148289 -34234.09424347
entropy T*S EENTRO = -0.02057126
eigenvalues EBANDS = -2569.55873257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42242113 eV
energy without entropy = -444.40184987 energy(sigma->0) = -444.41556404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2002323E-04 (-0.1852519E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1428967 magnetization
Broyden mixing:
rms(total) = 0.17065E-03 rms(broyden)= 0.17052E-03
rms(prec ) = 0.18718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
7.0377 3.3049 2.4423 2.4423 1.5193 1.5193 1.1451 1.1451 0.2707 0.3635
1.0199 1.0199 1.1399 1.1399 0.9209 0.9209 1.0337 0.8359 0.8359 0.6764
0.7587 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.72905551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28713639
PAW double counting = 34903.78090417 -34234.19350470
entropy T*S EENTRO = -0.02055314
eigenvalues EBANDS = -2569.54858191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42244115 eV
energy without entropy = -444.40188801 energy(sigma->0) = -444.41559011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4371526E-05 (-0.1560518E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1428967 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.11933934
-Hartree energ DENC = -36440.73436329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28711388
PAW double counting = 34903.66996629 -34234.08258173
entropy T*S EENTRO = -0.02051688
eigenvalues EBANDS = -2569.54327734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42244552 eV
energy without entropy = -444.40192865 energy(sigma->0) = -444.41560657
--------------------------------------------------------------------------------------------------------
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 -89.5836 2 -89.6323 3 -89.5842 4 -89.5970 5 -89.7237
6 -89.7441 7 -89.4570 8 -89.9278 9 -89.4627 10 -89.9203
11 -90.5386 12 -89.5573 13 -89.5980 14 -89.5589 15 -89.6367
16 -89.7214 17 -89.7225 18 -89.5725 19 -89.9190 20 -89.5756
21 -89.9280 22 -89.5813 23 -89.6392 24 -89.5824 25 -89.5967
26 -89.8701 27 -89.6985 28 -89.4384 29 -89.9293 30 -89.4435
31 -89.9193 32 -89.5602 33 -89.5972 34 -89.5611 35 -89.6423
36 -89.6807 37 -89.8561 38 -89.5999 39 -89.9187 40 -89.6007
41 -89.9276 42 -90.5262 43 -76.5660 44 -76.5932 45 -76.7212
46 -76.7262 47 -76.5222 48 -76.3281 49 -76.7260 50 -76.7226
51 -76.3089 52 -76.5396 53 -76.7195 54 -76.7238 55 -76.5525
56 -76.5514 57 -76.7253 58 -76.7201 59 -39.8105 60 -40.0272
61 -40.0598 62 -39.7496 63 -40.2000 64 -40.0578 65 -40.0309
66 -40.1983 67 -39.7226 68 -40.0312 69 -40.0582 70 -39.7141
71 -40.0597 72 -40.0277 73 -38.6142 74 -68.4482 75 -80.9116
76 -80.5953 77 -80.5947 78 -80.9511 79 -79.9961 80 -79.7563
E-fermi : -0.5408 XC(G=0): -5.5621 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6328 2.00000
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160 -1.1973 2.00004
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179 1.7700 -0.00000
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183 2.3139 -0.00000
184 2.3200 -0.00000
185 2.3965 -0.00000
186 2.4720 -0.00000
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188 2.5132 -0.00000
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191 2.6996 -0.00000
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200 3.4114 -0.00000
201 3.4186 -0.00000
202 3.4240 -0.00000
203 3.4506 -0.00000
204 3.4563 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2477 2.00000
2 -25.2193 2.00000
3 -24.6323 2.00000
4 -24.6195 2.00000
5 -24.1828 2.00000
6 -21.3044 2.00000
7 -21.3031 2.00000
8 -21.2715 2.00000
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10 -21.1929 2.00000
11 -21.1740 2.00000
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13 -20.6936 2.00000
14 -20.6420 2.00000
15 -20.6101 2.00000
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18 -20.5698 2.00000
19 -20.5681 2.00000
20 -20.5484 2.00000
21 -20.3897 2.00000
22 -20.3547 2.00000
23 -16.4757 2.00000
24 -11.5855 2.00000
25 -11.5717 2.00000
26 -10.9936 2.00000
27 -10.9433 2.00000
28 -10.7798 2.00000
29 -10.6869 2.00000
30 -10.5832 2.00000
31 -10.5651 2.00000
32 -10.5386 2.00000
33 -10.4023 2.00000
34 -10.3390 2.00000
35 -10.2626 2.00000
36 -10.1255 2.00000
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39 -9.9917 2.00000
40 -9.5953 2.00000
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43 -9.3723 2.00000
44 -9.3013 2.00000
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66 -7.1223 2.00000
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69 -6.8771 2.00000
70 -6.6219 2.00000
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72 -6.5121 2.00000
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74 -6.4003 2.00000
75 -6.2946 2.00000
76 -6.1520 2.00000
77 -5.9642 2.00000
78 -5.8404 2.00000
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80 -5.7884 2.00000
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84 -5.6388 2.00000
85 -5.6001 2.00000
86 -5.5013 2.00000
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88 -5.4135 2.00000
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90 -5.2139 2.00000
91 -5.2023 2.00000
92 -5.1817 2.00000
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95 -5.1014 2.00000
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100 -4.8415 2.00000
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102 -4.7559 2.00000
103 -4.7330 2.00000
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106 -4.6383 2.00000
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125 -3.7324 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 -24.6324 2.00000
4 -24.6198 2.00000
5 -24.1833 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 27731.29208-33120.31079 27113.07250 51.91127 -50.01802 -155.74902
Hartree 32143.00283-26852.05289 31149.66348 46.42776 -51.04570 -97.86260
E(xc) -1327.78949 -1329.44169 -1327.26860 0.03655 0.04335 -0.21299
Local -64116.60227 55692.93332-62495.74354 -107.97630 101.94469 228.52319
n-local 898.57595 907.20507 907.99535 -1.46543 0.08602 -0.11302
augment -27.50420 -17.23536 -25.03649 0.43136 0.15048 5.45472
Kinetic 4551.40210 4555.56812 4512.82342 10.34405 -1.49998 18.46853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0663511 -18.7775681 -19.9372214 -0.2907339 -0.3391476 -1.4911949
in kB -2.3358150 -14.3039476 -15.1873218 -0.2214687 -0.2583481 -1.1359285
external PRESSURE = -10.6090281 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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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 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.359E-04 0.353E-03 0.250E-04
0.987E+01 -.140E+03 -.785E+01 -.104E+02 0.147E+03 0.827E+01 0.497E+00 -.665E+01 -.406E+00 -.613E-04 -.149E-02 0.944E-04
0.826E+01 -.488E+03 -.757E+01 -.811E+01 0.485E+03 0.753E+01 -.133E+00 0.300E+01 0.455E-01 -.897E-05 -.488E-02 0.145E-03
-.207E+03 -.746E+03 -.510E+02 0.248E+03 0.759E+03 0.444E+02 -.411E+02 -.132E+02 0.658E+01 0.174E-04 -.447E-02 0.384E-03
-.536E+02 -.772E+03 0.323E+03 0.643E+02 0.791E+03 -.366E+03 -.106E+02 -.187E+02 0.430E+02 -.155E-04 -.426E-02 -.489E-03
0.509E+02 -.779E+03 -.324E+03 -.608E+02 0.797E+03 0.368E+03 0.988E+01 -.184E+02 -.431E+02 0.234E-03 -.394E-02 0.496E-03
0.204E+03 -.744E+03 0.562E+02 -.245E+03 0.757E+03 -.510E+02 0.409E+02 -.127E+02 -.527E+01 -.449E-04 -.465E-02 -.527E-04
0.194E+03 -.699E+03 -.191E+03 -.206E+03 0.705E+03 0.203E+03 0.120E+02 -.570E+01 -.113E+02 -.579E-02 -.117E-02 0.659E-02
-.206E+03 -.678E+03 0.209E+03 0.218E+03 0.681E+03 -.221E+03 -.122E+02 -.280E+01 0.114E+02 0.596E-02 -.687E-03 -.580E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.928E+00 0.782E+00 -.142E-12 -.250E-11 -.171E-12 0.754E+02 -.920E+00 -.796E+00 0.176E-02 -.357E-01 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49739 7.76695 0.68752 0.001201 0.004989 -0.001461
6.49881 9.75219 4.82039 -0.002662 0.001083 -0.001163
0.74890 7.76774 2.09392 0.001040 0.003275 0.004639
0.75078 9.69936 3.44711 -0.004171 0.002646 0.002304
6.54016 13.69267 4.71347 0.000099 0.017440 0.015036
0.79031 13.60443 3.34657 -0.000924 -0.008773 -0.006534
6.51058 11.60307 0.70164 0.006528 -0.003471 0.005071
6.46995 5.79625 4.78983 0.001233 0.000460 0.000128
0.75933 11.60545 2.09324 -0.003927 -0.009884 -0.003969
0.72291 5.77972 3.40534 0.000912 -0.000289 0.001638
2.64887 16.64164 5.64714 -0.044150 -0.019423 0.058588
6.49666 7.78342 6.11497 0.002091 0.001864 -0.000808
6.50661 9.70201 10.17643 0.002345 0.005637 0.001474
0.75050 7.78599 7.51124 0.001955 0.002395 0.002258
0.75833 9.75942 8.80063 -0.000982 -0.003065 -0.000801
6.51292 13.59765 10.28145 -0.001675 -0.004953 0.014077
0.75651 13.69261 8.91362 -0.002181 -0.006967 0.011846
6.51167 11.74874 6.10330 -0.002443 -0.004783 -0.007661
6.46959 5.77732 10.21649 0.001064 -0.000178 -0.001830
0.75615 11.75456 7.51273 -0.002065 -0.009593 0.006576
0.72246 5.79653 8.83205 0.001385 0.002211 -0.001358
2.66437 7.76563 0.68810 0.000179 0.000732 -0.001306
2.66898 9.74971 4.81753 0.002203 -0.012369 -0.009130
4.58071 7.76448 2.09183 0.001877 0.004871 0.005019
4.58555 9.69587 3.44355 0.001995 0.009508 -0.002646
2.72400 13.64719 4.69056 -0.003558 0.041610 0.026431
4.63981 13.59729 3.32905 -0.003286 -0.001418 0.003535
2.67175 11.59623 0.71145 0.002125 -0.007042 0.006667
2.63964 5.79454 4.78944 0.001574 0.001233 -0.000575
4.59672 11.59896 2.08362 0.006607 -0.004798 -0.008927
4.55486 5.77722 3.40341 0.001496 0.002073 0.001194
2.66681 7.78207 6.11437 -0.000950 -0.002435 -0.000713
2.67046 9.70076 10.17908 -0.000776 0.000667 0.002035
4.58170 7.78576 7.51354 0.001205 -0.003353 -0.001502
4.58824 9.75590 8.80657 0.002206 -0.006973 0.003269
2.66152 13.58775 10.29732 0.010475 -0.000057 0.003764
4.57397 13.64374 8.93926 0.008380 0.027448 -0.021389
2.67459 11.73656 6.11134 0.001293 -0.015563 -0.004872
2.63704 5.77607 10.21748 0.000889 -0.000106 -0.001013
4.59414 11.74025 7.50632 0.001990 -0.007858 0.011012
4.55338 5.79641 8.83331 0.001200 -0.000065 -0.001013
4.62717 16.66132 8.03181 -0.035235 -0.012342 -0.024638
2.78037 15.02053 5.61482 0.001486 -0.009454 -0.029230
0.85380 14.93156 2.30858 -0.003567 -0.003264 0.003550
2.55573 4.49923 5.86909 0.001803 0.003737 -0.000810
0.63838 4.47146 2.34104 0.001397 0.002769 0.001016
2.76610 14.90717 0.49987 -0.002842 -0.001335 0.005119
0.86056 15.10170 8.04547 -0.113781 0.083428 -0.002266
2.55378 4.46847 0.44517 0.001643 0.001274 -0.001595
0.63985 4.50455 7.74819 0.001931 0.001796 0.000983
6.45921 15.08727 5.60892 -0.027341 -0.037160 -0.013631
4.70207 14.91430 2.28319 0.002162 0.001009 0.002620
6.38669 4.50236 5.87113 0.001516 0.001156 -0.001717
4.47105 4.46811 2.34013 0.000836 0.002355 0.001109
6.60435 14.92369 0.48054 -0.002362 0.006854 0.003306
4.53585 15.03837 8.05063 -0.005644 -0.019897 0.020119
6.38708 4.47030 0.44481 0.001071 0.002023 -0.001636
4.47092 4.50502 7.74899 0.001662 0.000378 0.001037
0.08919 15.01939 1.65496 -0.002865 0.009010 -0.001363
7.14764 4.41985 6.52321 0.002497 -0.001810 -0.000323
1.39701 4.38404 1.68876 0.002517 -0.000679 -0.000883
2.00276 15.02284 1.15005 0.001196 0.003715 0.000200
0.11533 15.73901 8.02549 0.067480 -0.069158 0.005617
7.14512 4.38568 1.09833 0.002250 -0.001374 -0.000016
1.40113 4.42034 7.09691 0.002143 -0.001045 -0.000183
7.20146 15.72487 5.61382 0.021444 0.026823 -0.010510
3.92654 15.01480 1.64290 0.000210 0.005846 0.002660
3.31608 4.41638 6.52161 0.002845 0.000132 0.000225
5.22924 4.38214 1.68717 0.002302 -0.000859 -0.000597
5.83831 15.02477 1.13491 0.004353 0.000970 -0.010914
3.31258 4.38220 1.09746 0.002545 -0.000852 0.000501
5.23227 4.42208 7.09752 0.002809 -0.001901 -0.000784
3.50888 18.35991 6.93833 -0.012311 -0.069715 0.006411
3.58848 17.32109 6.87418 0.016686 0.042374 0.001569
6.18592 17.02403 7.81879 0.020858 -0.009708 -0.023265
2.99380 17.22883 4.20488 0.054522 0.009020 -0.049420
4.30854 17.24965 9.48085 -0.011110 -0.008646 0.048558
1.07689 16.98212 5.81435 -0.031063 -0.018160 -0.011519
3.24612 20.09639 7.21903 0.031627 0.003234 -0.032297
4.43621 20.15061 6.11263 0.002531 0.062733 0.005107
-----------------------------------------------------------------------------------
total drift: -0.045583 -0.027732 -0.012256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4224455242 eV
energy without entropy= -444.4019286492 energy(sigma->0) = -444.41560657
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.163 1.792
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.925 0.163 1.793
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.787
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.931 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.486 2.069
43 1.236 2.974 0.005 4.215
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 4.188
47 1.247 2.935 0.009 4.192
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
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 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.188
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 0.147 0.006 0.000 0.153
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 0.137 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 0.142
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 0.149
74 0.959 2.263 0.008 3.229
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.472 3.755 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.39 5.00 177.22
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 757.557
User time (sec): 755.678
System time (sec): 1.880
Elapsed time (sec): 757.661
Maximum memory used (kb): 1587604.
Average memory used (kb): N/A
Minor page faults: 180626
Major page faults: 0
Voluntary context switches: 8222