iterations/neb0_image08_iter65_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 22:44:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.662 0.517- 76 1.63 43 1.70 80 1.71 74 1.74 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.357 0.542 0.435- 43 1.61 27 2.38 6 2.38 38 2.39
27 0.610 0.540 0.308- 52 1.67 30 2.37 26 2.38 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 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 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.362 0.595 0.518- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.126 0.603 0.777- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.595 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.704- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.623 0.522- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.753 0.660- 79 0.99
74 0.436 0.688 0.653- 42 1.69 11 1.74
75 0.783 0.680 0.717- 42 1.60
76 0.275 0.681 0.385- 11 1.63
77 0.552 0.678 0.888- 42 1.60
78 0.140 0.663 0.574- 11 1.75
79 0.436 0.793 0.659- 73 0.99
80 0.560 0.675 0.465- 11 1.71
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)
0.849442280 0.307660680 0.062894550
0.849820810 0.385198260 0.444591400
0.099482140 0.307447620 0.192932520
0.099815700 0.383490660 0.318363750
0.859887450 0.541810890 0.438808100
0.105621100 0.538352230 0.306321210
0.851020160 0.458655610 0.065751940
0.845575190 0.229723360 0.442244380
0.100626170 0.458823260 0.194267290
0.095464930 0.228979570 0.313816380
0.353419840 0.662033790 0.516514710
0.849710780 0.307975940 0.564997170
0.850265260 0.384190450 0.938560290
0.099861660 0.309232640 0.694133350
0.100406280 0.387808850 0.812079100
0.850728760 0.537460500 0.951013600
0.102337380 0.542994110 0.823267340
0.850868760 0.464115820 0.561606790
0.845649970 0.228993550 0.942648680
0.100515350 0.466770380 0.691898940
0.095867620 0.230192730 0.814794260
0.349202050 0.307575060 0.062806470
0.349527290 0.386103080 0.444777930
0.599121290 0.307820320 0.192928650
0.599690640 0.383877890 0.318618090
0.357283980 0.542402630 0.434912640
0.609936820 0.539510860 0.307996040
0.352123290 0.458315250 0.067980890
0.345422580 0.229862010 0.442085770
0.603225180 0.459516860 0.195289560
0.595509070 0.229299010 0.313890610
0.349129260 0.308436450 0.564201280
0.349996280 0.384220960 0.939367430
0.599014250 0.308447970 0.693545770
0.599743590 0.386534940 0.812390890
0.351733780 0.536611690 0.953499240
0.599053870 0.540807530 0.821626820
0.350364360 0.465193570 0.561451420
0.345767710 0.228949300 0.942764720
0.600199390 0.464851120 0.691672550
0.595551280 0.229695470 0.814598940
0.588472520 0.661868100 0.747835640
0.361711790 0.595126670 0.518227760
0.111928590 0.589613940 0.209002430
0.334644080 0.178436260 0.540711600
0.084358170 0.177275500 0.215977120
0.364226970 0.588827590 0.047419730
0.125541970 0.603324210 0.777061270
0.334466690 0.177436330 0.041086450
0.084641870 0.179516780 0.714095740
0.870084730 0.591402750 0.535829780
0.616265200 0.590867040 0.210864790
0.834397120 0.178319160 0.540931830
0.584657050 0.177658720 0.215839950
0.860904960 0.589809110 0.044858250
0.594630910 0.596382910 0.746189790
0.834573980 0.177433410 0.040877350
0.584610990 0.178815650 0.714473850
0.011339350 0.593703430 0.149377100
0.933560030 0.175088670 0.601172830
0.183317780 0.173705960 0.155796450
0.263307210 0.594220260 0.106323040
0.091099900 0.623827940 0.703557610
0.933552480 0.173826890 0.101030990
0.184147150 0.175745770 0.654286190
0.942302990 0.623084270 0.521991780
0.514046420 0.595032240 0.152585910
0.433829730 0.174786080 0.600750860
0.683653200 0.174081400 0.155683210
0.761278110 0.594689880 0.105453540
0.433497890 0.173934690 0.101233300
0.683929440 0.175309640 0.654407250
0.432219820 0.753445110 0.660494750
0.436122950 0.688219270 0.653208740
0.782990990 0.680255250 0.716761950
0.275191510 0.681412570 0.384630930
0.551966660 0.678239910 0.887957290
0.140201490 0.662519040 0.574200390
0.436086120 0.792636990 0.659116240
0.560300400 0.674612040 0.465036190
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)
0.84944228 0.30766068 0.06289455
0.84982081 0.38519826 0.44459140
0.09948214 0.30744762 0.19293252
0.09981570 0.38349066 0.31836375
0.85988745 0.54181089 0.43880810
0.10562110 0.53835223 0.30632121
0.85102016 0.45865561 0.06575194
0.84557519 0.22972336 0.44224438
0.10062617 0.45882326 0.19426729
0.09546493 0.22897957 0.31381638
0.35341984 0.66203379 0.51651471
0.84971078 0.30797594 0.56499717
0.85026526 0.38419045 0.93856029
0.09986166 0.30923264 0.69413335
0.10040628 0.38780885 0.81207910
0.85072876 0.53746050 0.95101360
0.10233738 0.54299411 0.82326734
0.85086876 0.46411582 0.56160679
0.84564997 0.22899355 0.94264868
0.10051535 0.46677038 0.69189894
0.09586762 0.23019273 0.81479426
0.34920205 0.30757506 0.06280647
0.34952729 0.38610308 0.44477793
0.59912129 0.30782032 0.19292865
0.59969064 0.38387789 0.31861809
0.35728398 0.54240263 0.43491264
0.60993682 0.53951086 0.30799604
0.35212329 0.45831525 0.06798089
0.34542258 0.22986201 0.44208577
0.60322518 0.45951686 0.19528956
0.59550907 0.22929901 0.31389061
0.34912926 0.30843645 0.56420128
0.34999628 0.38422096 0.93936743
0.59901425 0.30844797 0.69354577
0.59974359 0.38653494 0.81239089
0.35173378 0.53661169 0.95349924
0.59905387 0.54080753 0.82162682
0.35036436 0.46519357 0.56145142
0.34576771 0.22894930 0.94276472
0.60019939 0.46485112 0.69167255
0.59555128 0.22969547 0.81459894
0.58847252 0.66186810 0.74783564
0.36171179 0.59512667 0.51822776
0.11192859 0.58961394 0.20900243
0.33464408 0.17843626 0.54071160
0.08435817 0.17727550 0.21597712
0.36422697 0.58882759 0.04741973
0.12554197 0.60332421 0.77706127
0.33446669 0.17743633 0.04108645
0.08464187 0.17951678 0.71409574
0.87008473 0.59140275 0.53582978
0.61626520 0.59086704 0.21086479
0.83439712 0.17831916 0.54093183
0.58465705 0.17765872 0.21583995
0.86090496 0.58980911 0.04485825
0.59463091 0.59638291 0.74618979
0.83457398 0.17743341 0.04087735
0.58461099 0.17881565 0.71447385
0.01133935 0.59370343 0.14937710
0.93356003 0.17508867 0.60117283
0.18331778 0.17370596 0.15579645
0.26330721 0.59422026 0.10632304
0.09109990 0.62382794 0.70355761
0.93355248 0.17382689 0.10103099
0.18414715 0.17574577 0.65428619
0.94230299 0.62308427 0.52199178
0.51404642 0.59503224 0.15258591
0.43382973 0.17478608 0.60075086
0.68365320 0.17408140 0.15568321
0.76127811 0.59468988 0.10545354
0.43349789 0.17393469 0.10123330
0.68392944 0.17530964 0.65440725
0.43221982 0.75344511 0.66049475
0.43612295 0.68821927 0.65320874
0.78299099 0.68025525 0.71676195
0.27519151 0.68141257 0.38463093
0.55196666 0.67823991 0.88795729
0.14020149 0.66251904 0.57420039
0.43608612 0.79263699 0.65911624
0.56030040 0.67461204 0.46503619
position of ions in cartesian coordinates (Angst):
6.50936114 7.79187591 0.68160459
6.51226185 9.75560817 4.81815260
0.76234159 7.78647991 2.09085988
0.76489769 9.71236115 3.45019073
6.58940352 13.72201096 4.75547747
0.80938505 13.63441625 3.31968260
6.52145259 11.61600371 0.71257087
6.47972724 5.81801976 4.79271733
0.77110840 11.62024965 2.10532513
0.73155731 5.79918239 3.40090970
2.70829158 16.76680017 5.59760421
6.51141868 7.79986025 6.12302123
6.51566771 9.73008417 10.17142189
0.76524989 7.83168769 7.52250359
0.76942336 9.82172450 8.80071235
6.51921956 13.61183212 10.30638165
0.78422158 13.75197743 8.92196221
6.52029239 11.75429008 6.08627880
6.48030029 5.79953645 10.21572883
0.77025918 11.82152000 7.49828871
0.73464316 5.82990712 8.83013724
2.67597023 7.78970748 0.68065005
2.67846258 9.77852382 4.82017407
4.59112636 7.79591899 2.09081794
4.59548934 9.72216822 3.45294708
2.73790287 13.73699749 4.71326136
4.67400685 13.66375994 3.33783316
2.69835598 11.60738368 0.73672658
2.64700777 5.82153124 4.79099843
4.62257488 11.63781590 2.11640374
4.56344555 5.80727259 3.40171415
2.67541243 7.81152322 6.11439596
2.68205649 9.73085688 10.18016907
4.59030610 7.81181498 7.51613583
4.59589510 9.78946120 8.80409130
2.69537113 13.59033498 10.33331917
4.59060971 13.69659967 8.90418347
2.68487713 11.78158539 6.08459502
2.64965254 5.79841576 10.21698639
4.59938795 11.77291244 7.49583526
4.56376901 5.81731341 8.82802051
4.50952377 16.76260387 8.10448927
2.77183362 15.07229707 5.61616897
0.85771998 14.93268057 2.26501367
2.56441105 4.51911241 5.85983219
0.64644509 4.48971477 2.34060020
2.79110769 14.91276531 0.51389994
0.96204067 15.27990961 8.42121502
2.56305169 4.49378798 0.44526454
0.64861911 4.54647787 7.73884120
6.66754629 14.97798433 5.80692664
4.72250185 14.96441683 2.28519655
6.39406857 4.51614671 5.86221888
4.48028544 4.49942027 2.33911366
6.59720080 14.93762348 0.48614052
4.55671613 15.10411286 8.08665276
6.39542387 4.49371403 0.44299847
4.47993248 4.52872092 7.74293888
0.08689457 15.03625181 1.61883847
7.15396387 4.43433067 6.51506626
1.40478248 4.39931188 1.68840664
2.01774948 15.04934115 1.15225043
0.69810764 15.79919117 7.62463674
7.15390601 4.40237458 1.09489911
1.41113803 4.45097252 7.09066956
7.22096204 15.78035684 5.65696064
3.93918912 15.06990552 1.65361318
3.32448060 4.42666722 6.51049327
5.23890284 4.40882035 1.68717942
5.83375028 15.06123484 1.14282743
3.32193768 4.40510475 1.09709159
5.24101969 4.43992700 7.09198151
3.31214370 19.08190154 7.15795333
3.34205378 17.42997888 7.07899295
6.00013826 17.22828051 7.76773561
2.10882006 17.25759103 4.16834539
4.22977571 17.17723961 9.62302402
1.07437804 16.77908971 6.22275892
3.34177155 20.07448294 7.14301406
4.29363800 17.08535945 5.03971810
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2354
Maximum index for augmentation-charges 4214 (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) : 0.2102157E+04 (-0.1160269E+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 = 23803.21990501
-Hartree energ DENC = -37979.14912531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07967318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01351135
eigenvalues EBANDS = -532.09403904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.15727808 eV
energy without entropy = 2102.14376673 energy(sigma->0) = 2102.15277430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244457E+04 (-0.2154000E+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 = 23803.21990501
-Hartree energ DENC = -37979.14912531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07967318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01909241
eigenvalues EBANDS = -2776.55630150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.29940332 eV
energy without entropy = -142.31849573 energy(sigma->0) = -142.30576746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3239588E+03 (-0.3206840E+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 = 23803.21990501
-Hartree energ DENC = -37979.14912531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07967318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02258168
eigenvalues EBANDS = -3100.47343450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.25821040 eV
energy without entropy = -466.23562873 energy(sigma->0) = -466.25068318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1275582E+02 (-0.1270440E+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 = 23803.21990501
-Hartree energ DENC = -37979.14912531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07967318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02551681
eigenvalues EBANDS = -3113.22631861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.01402965 eV
energy without entropy = -478.98851284 energy(sigma->0) = -479.00552405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4683120E+00 (-0.4680755E+00)
number of electron 326.0000261 magnetization
augmentation part 12.2124715 magnetization
Broyden mixing:
rms(total) = 0.42730E+01 rms(broyden)= 0.42696E+01
rms(prec ) = 0.44589E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -37979.14912531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07967318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02561007
eigenvalues EBANDS = -3113.69453731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.48234161 eV
energy without entropy = -479.45673154 energy(sigma->0) = -479.47380492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3198670E+02 (-0.1430722E+02)
number of electron 326.0000236 magnetization
augmentation part 9.4311280 magnetization
Broyden mixing:
rms(total) = 0.27092E+01 rms(broyden)= 0.27073E+01
rms(prec ) = 0.27685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9070
0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38385.25464936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38372002
PAW double counting = 19896.76871991 -19227.81079744
entropy T*S EENTRO = 0.00946093
eigenvalues EBANDS = -2695.69387502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.49564175 eV
energy without entropy = -447.50510268 energy(sigma->0) = -447.49879539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1029780E+01 (-0.6314515E+01)
number of electron 326.0000235 magnetization
augmentation part 9.1190825 magnetization
Broyden mixing:
rms(total) = 0.13667E+01 rms(broyden)= 0.13649E+01
rms(prec ) = 0.14360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
1.2010 0.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38437.80048160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36500400
PAW double counting = 26856.87653449 -26187.92089827
entropy T*S EENTRO = -0.01579908
eigenvalues EBANDS = -2648.13156083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.52542208 eV
energy without entropy = -448.50962300 energy(sigma->0) = -448.52015572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1784629E+01 (-0.8445030E+00)
number of electron 326.0000236 magnetization
augmentation part 9.0175892 magnetization
Broyden mixing:
rms(total) = 0.99793E+00 rms(broyden)= 0.99541E+00
rms(prec ) = 0.10770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
1.2811 1.2811 0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38445.62090044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.98108102
PAW double counting = 30818.79663925 -30149.47037215
entropy T*S EENTRO = 0.01400546
eigenvalues EBANDS = -2641.54302520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.74079286 eV
energy without entropy = -446.75479832 energy(sigma->0) = -446.74546134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1378879E+00 (-0.1650007E+01)
number of electron 326.0000240 magnetization
augmentation part 9.4171255 magnetization
Broyden mixing:
rms(total) = 0.55180E+00 rms(broyden)= 0.54751E+00
rms(prec ) = 0.63832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.2102 0.9623 0.9623 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38462.06651570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.29461964
PAW double counting = 32866.93149332 -32197.42927854
entropy T*S EENTRO = -0.01428301
eigenvalues EBANDS = -2626.42071990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.60290498 eV
energy without entropy = -446.58862196 energy(sigma->0) = -446.59814397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.6625375E+00 (-0.8319538E-01)
number of electron 326.0000236 magnetization
augmentation part 9.1350854 magnetization
Broyden mixing:
rms(total) = 0.48070E+00 rms(broyden)= 0.47710E+00
rms(prec ) = 0.53779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
2.2659 1.0444 1.0444 0.7304 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38492.00345500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32024894
PAW double counting = 34935.73500433 -34266.46032403
entropy T*S EENTRO = -0.02091937
eigenvalues EBANDS = -2598.61270154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94036747 eV
energy without entropy = -445.91944810 energy(sigma->0) = -445.93339435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5849749E-01 (-0.2749289E+00)
number of electron 326.0000239 magnetization
augmentation part 9.3266928 magnetization
Broyden mixing:
rms(total) = 0.40306E+00 rms(broyden)= 0.39913E+00
rms(prec ) = 0.46673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.2949 1.3545 0.9544 0.9544 0.5176 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38496.86442843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64757952
PAW double counting = 34988.45166977 -34319.08891315
entropy T*S EENTRO = -0.02219183
eigenvalues EBANDS = -2594.10736507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88186998 eV
energy without entropy = -445.85967814 energy(sigma->0) = -445.87447270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6860940E-01 (-0.1625890E+00)
number of electron 326.0000236 magnetization
augmentation part 9.1441550 magnetization
Broyden mixing:
rms(total) = 0.25973E+00 rms(broyden)= 0.25650E+00
rms(prec ) = 0.28999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.0399 2.0399 0.9006 0.9006 0.9468 0.5104 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38495.44220668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84487127
PAW double counting = 34980.83854272 -34311.45775807
entropy T*S EENTRO = -0.04797496
eigenvalues EBANDS = -2595.65051407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81326058 eV
energy without entropy = -445.76528562 energy(sigma->0) = -445.79726893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2409833E-01 (-0.1019987E+00)
number of electron 326.0000239 magnetization
augmentation part 9.3035972 magnetization
Broyden mixing:
rms(total) = 0.30315E+00 rms(broyden)= 0.30116E+00
rms(prec ) = 0.35034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
2.3836 2.3836 0.9206 0.9206 0.8499 0.8499 0.4530 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38494.70705592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73331833
PAW double counting = 34773.60971821 -34104.12431920
entropy T*S EENTRO = -0.05275560
eigenvalues EBANDS = -2596.39804395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83735891 eV
energy without entropy = -445.78460330 energy(sigma->0) = -445.81977371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5404359E-01 (-0.3911277E-01)
number of electron 326.0000237 magnetization
augmentation part 9.2066889 magnetization
Broyden mixing:
rms(total) = 0.56709E-01 rms(broyden)= 0.52200E-01
rms(prec ) = 0.59471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
2.6426 2.5518 1.1683 0.8429 0.8429 0.9076 0.9076 0.4435 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38494.05352314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83589832
PAW double counting = 34691.89146910 -34022.39086927
entropy T*S EENTRO = -0.07634387
eigenvalues EBANDS = -2597.09172568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78331532 eV
energy without entropy = -445.70697145 energy(sigma->0) = -445.75786736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9458904E-02 (-0.1651544E-02)
number of electron 326.0000237 magnetization
augmentation part 9.2112650 magnetization
Broyden mixing:
rms(total) = 0.60282E-01 rms(broyden)= 0.60078E-01
rms(prec ) = 0.68684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
2.7087 2.5134 1.2396 0.9238 0.9238 0.7940 0.7940 0.7353 0.4509 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38493.49124459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85684382
PAW double counting = 34634.68774797 -33965.15583857
entropy T*S EENTRO = -0.07571412
eigenvalues EBANDS = -2597.71634795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79277422 eV
energy without entropy = -445.71706010 energy(sigma->0) = -445.76753618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9920752E-03 (-0.5616500E-03)
number of electron 326.0000237 magnetization
augmentation part 9.2216793 magnetization
Broyden mixing:
rms(total) = 0.25083E-01 rms(broyden)= 0.25016E-01
rms(prec ) = 0.29009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.9065 2.4098 1.3745 1.0045 1.0045 0.8886 0.7390 0.7390 0.2889 0.4442
0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38493.86590733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88539712
PAW double counting = 34628.38167508 -33958.85242872
entropy T*S EENTRO = -0.07821095
eigenvalues EBANDS = -2597.36408657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79178215 eV
energy without entropy = -445.71357120 energy(sigma->0) = -445.76571183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1610141E-02 (-0.2090807E-03)
number of electron 326.0000237 magnetization
augmentation part 9.2252411 magnetization
Broyden mixing:
rms(total) = 0.83539E-02 rms(broyden)= 0.79938E-02
rms(prec ) = 0.11032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
3.0038 2.2341 2.2341 0.9095 0.9095 0.9215 0.9215 0.7963 0.7963 0.2890
0.4468 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38494.17037609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91743069
PAW double counting = 34628.39371226 -33958.86926126
entropy T*S EENTRO = -0.07973345
eigenvalues EBANDS = -2597.08694364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79339229 eV
energy without entropy = -445.71365884 energy(sigma->0) = -445.76681447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2705999E-02 (-0.4206047E-04)
number of electron 326.0000237 magnetization
augmentation part 9.2266978 magnetization
Broyden mixing:
rms(total) = 0.12905E-01 rms(broyden)= 0.12867E-01
rms(prec ) = 0.15599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
3.1838 2.5475 2.3303 0.9790 0.9790 1.0927 1.0927 0.7845 0.7845 0.7930
0.2890 0.4470 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38494.06356416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92890875
PAW double counting = 34630.86994659 -33961.35141499
entropy T*S EENTRO = -0.08014756
eigenvalues EBANDS = -2597.20160613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79609829 eV
energy without entropy = -445.71595073 energy(sigma->0) = -445.76938243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2511902E-02 (-0.7011636E-04)
number of electron 326.0000237 magnetization
augmentation part 9.2310763 magnetization
Broyden mixing:
rms(total) = 0.24166E-01 rms(broyden)= 0.24139E-01
rms(prec ) = 0.28222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
3.3724 2.4601 2.4601 1.1850 1.1850 0.9734 0.9734 0.7917 0.7917 0.8898
0.2890 0.4470 0.6444 0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38493.56456329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91544744
PAW double counting = 34618.34009027 -33948.82207150
entropy T*S EENTRO = -0.08041860
eigenvalues EBANDS = -2597.68887372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79861019 eV
energy without entropy = -445.71819159 energy(sigma->0) = -445.77180399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1341599E-02 (-0.1152557E-03)
number of electron 326.0000237 magnetization
augmentation part 9.2176763 magnetization
Broyden mixing:
rms(total) = 0.25021E-01 rms(broyden)= 0.24742E-01
rms(prec ) = 0.28508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
3.9593 2.5979 2.1829 2.1829 0.9847 0.9847 1.0299 1.0299 0.7798 0.7798
0.2890 0.8403 0.4468 0.6928 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38493.36440273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92369858
PAW double counting = 34624.62044523 -33955.10455922
entropy T*S EENTRO = -0.07807193
eigenvalues EBANDS = -2597.89884093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79995179 eV
energy without entropy = -445.72187986 energy(sigma->0) = -445.77392781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.8693316E-03 (-0.5322001E-04)
number of electron 326.0000237 magnetization
augmentation part 9.2264097 magnetization
Broyden mixing:
rms(total) = 0.46182E-02 rms(broyden)= 0.43503E-02
rms(prec ) = 0.51260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
4.1286 2.9015 2.4306 1.7693 1.1305 1.1305 1.0181 1.0181 0.7915 0.7915
0.8658 0.8658 0.2890 0.4467 0.6136 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38493.03858148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91070661
PAW double counting = 34620.81928687 -33951.29777546
entropy T*S EENTRO = -0.07959312
eigenvalues EBANDS = -2598.21664376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80082112 eV
energy without entropy = -445.72122800 energy(sigma->0) = -445.77429008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4439850E-03 (-0.1564944E-04)
number of electron 326.0000237 magnetization
augmentation part 9.2252492 magnetization
Broyden mixing:
rms(total) = 0.16169E-02 rms(broyden)= 0.16151E-02
rms(prec ) = 0.18261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
5.1841 3.0066 2.4888 1.6701 1.6701 0.9298 0.9298 1.0228 0.9609 0.9609
0.7658 0.7658 0.2890 0.4467 0.6490 0.6490 0.5880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38493.08703178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91870099
PAW double counting = 34627.78726684 -33958.26774189
entropy T*S EENTRO = -0.07947554
eigenvalues EBANDS = -2598.17476293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80126510 eV
energy without entropy = -445.72178956 energy(sigma->0) = -445.77477326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2842389E-03 (-0.8676348E-05)
number of electron 326.0000237 magnetization
augmentation part 9.2247775 magnetization
Broyden mixing:
rms(total) = 0.35354E-02 rms(broyden)= 0.35289E-02
rms(prec ) = 0.39418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
6.0434 3.1889 2.4154 2.0106 1.0514 1.0514 1.1800 1.1800 0.9369 0.9369
0.2890 0.8009 0.8009 0.4467 0.7322 0.7322 0.6221 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38493.07759081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92164552
PAW double counting = 34630.32674811 -33960.80884344
entropy T*S EENTRO = -0.07961050
eigenvalues EBANDS = -2598.18567743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80154934 eV
energy without entropy = -445.72193885 energy(sigma->0) = -445.77501251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1445319E-03 (-0.5465551E-05)
number of electron 326.0000237 magnetization
augmentation part 9.2239581 magnetization
Broyden mixing:
rms(total) = 0.26747E-02 rms(broyden)= 0.26419E-02
rms(prec ) = 0.30938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
6.6241 3.1397 2.3358 2.0900 1.6900 1.0796 1.0796 1.0226 1.0226 0.9141
0.9141 0.2890 0.7675 0.7675 0.7499 0.7499 0.4467 0.5913 0.5913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38492.92604601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91512906
PAW double counting = 34628.13983830 -33958.62048352
entropy T*S EENTRO = -0.07933920
eigenvalues EBANDS = -2598.33257172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80169388 eV
energy without entropy = -445.72235468 energy(sigma->0) = -445.77524748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.6512897E-04 (-0.2039184E-05)
number of electron 326.0000237 magnetization
augmentation part 9.2244019 magnetization
Broyden mixing:
rms(total) = 0.14064E-02 rms(broyden)= 0.14058E-02
rms(prec ) = 0.16185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
6.9451 2.9474 2.3933 2.3933 1.7108 1.0248 1.0248 1.2227 0.9408 0.9408
0.9775 0.9775 0.2890 0.7795 0.7795 0.4467 0.7318 0.7318 0.6083 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38492.91045588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91520142
PAW double counting = 34626.80451851 -33957.28553282
entropy T*S EENTRO = -0.07940598
eigenvalues EBANDS = -2598.34786348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80175900 eV
energy without entropy = -445.72235303 energy(sigma->0) = -445.77529035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6075348E-04 (-0.4040305E-06)
number of electron 326.0000237 magnetization
augmentation part 9.2242951 magnetization
Broyden mixing:
rms(total) = 0.19794E-02 rms(broyden)= 0.19788E-02
rms(prec ) = 0.22828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
7.3980 3.1425 2.5332 2.5332 1.4439 1.4439 1.0586 1.0586 1.2021 0.9378
0.9378 0.9959 0.9959 0.2890 0.7748 0.7748 0.4467 0.7359 0.7359 0.5978
0.5978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38492.88454616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91521243
PAW double counting = 34626.73645024 -33957.21703715
entropy T*S EENTRO = -0.07936796
eigenvalues EBANDS = -2598.37431038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80181976 eV
energy without entropy = -445.72245180 energy(sigma->0) = -445.77536377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3731791E-04 (-0.4238568E-06)
number of electron 326.0000237 magnetization
augmentation part 9.2248925 magnetization
Broyden mixing:
rms(total) = 0.26846E-03 rms(broyden)= 0.21490E-03
rms(prec ) = 0.25026E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
7.5588 2.9151 2.9151 2.5365 1.8796 1.8796 1.0918 1.0918 1.3096 0.9442
0.9442 0.2890 0.9164 0.9164 0.7718 0.7718 0.9155 0.4467 0.7524 0.7524
0.5977 0.5977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38492.87282220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91513602
PAW double counting = 34627.11551676 -33957.59583552
entropy T*S EENTRO = -0.07946949
eigenvalues EBANDS = -2598.38616186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80185708 eV
energy without entropy = -445.72238758 energy(sigma->0) = -445.77536724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2473268E-04 (-0.3170083E-06)
number of electron 326.0000237 magnetization
augmentation part 9.2249884 magnetization
Broyden mixing:
rms(total) = 0.69626E-03 rms(broyden)= 0.69231E-03
rms(prec ) = 0.78637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
7.6651 3.3703 3.0117 2.4236 1.7018 1.7018 1.1116 1.1116 1.1852 1.0016
1.0016 0.9279 0.9279 0.2890 0.9702 0.7723 0.7723 0.8340 0.8340 0.4467
0.7115 0.5979 0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38492.86723299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91567450
PAW double counting = 34627.25647848 -33957.73708204
entropy T*S EENTRO = -0.07949800
eigenvalues EBANDS = -2598.39200098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80188181 eV
energy without entropy = -445.72238381 energy(sigma->0) = -445.77538248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8942883E-05 (-0.8118731E-07)
number of electron 326.0000237 magnetization
augmentation part 9.2249884 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.21990501
-Hartree energ DENC = -38492.85711089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91559988
PAW double counting = 34627.29168101 -33957.77244921
entropy T*S EENTRO = -0.07947316
eigenvalues EBANDS = -2598.40191760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80189075 eV
energy without entropy = -445.72241759 energy(sigma->0) = -445.77539970
--------------------------------------------------------------------------------------------------------
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 -89.9235 2 -89.9332 3 -89.9175 4 -89.9069 5 -90.0859
6 -90.1023 7 -89.7905 8 -90.2631 9 -89.7944 10 -90.2540
11 -89.8722 12 -89.8835 13 -89.9196 14 -89.9060 15 -89.9918
16 -90.1323 17 -90.1071 18 -89.9133 19 -90.2529 20 -89.9538
21 -90.2665 22 -89.9164 23 -89.9502 24 -89.9225 25 -89.9052
26 -90.0389 27 -90.1217 28 -89.7717 29 -90.2674 30 -89.7988
31 -90.2563 32 -89.8935 33 -89.9224 34 -89.8954 35 -89.9706
36 -90.0936 37 -90.2120 38 -89.9163 39 -90.2477 40 -89.9504
41 -90.2623 42 -90.1167 43 -76.1460 44 -76.8168 45 -77.0390
46 -77.0367 47 -76.7705 48 -76.3481 49 -77.0357 50 -77.0428
51 -76.4492 52 -76.8258 53 -77.0286 54 -77.0367 55 -76.8155
56 -76.5220 57 -77.0399 58 -77.0323 59 -39.9894 60 -40.3420
61 -40.3687 62 -39.9290 63 -39.7627 64 -40.3710 65 -40.3455
66 -40.0212 67 -39.9707 68 -40.3534 69 -40.3683 70 -39.9291
71 -40.3678 72 -40.3380 73 -37.3974 74 -68.1220 75 -80.3164
76 -79.4212 77 -80.3180 78 -79.6270 79 -77.7716 80 -79.2664
E-fermi : -0.9460 XC(G=0): -5.5337 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2402 2.00000
3 -24.0254 2.00000
4 -23.3249 2.00000
5 -22.9217 2.00000
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130 -3.5518 2.00000
131 -3.5182 2.00000
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133 -3.3961 2.00000
134 -3.3194 2.00000
135 -3.2434 2.00000
136 -3.2150 2.00000
137 -2.9679 2.00000
138 -2.6776 2.00000
139 -2.6672 2.00000
140 -2.6059 2.00000
141 -2.5005 2.00000
142 -2.4076 2.00000
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144 -2.3810 2.00000
145 -2.3586 2.00000
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148 -2.2828 2.00000
149 -2.2507 2.00000
150 -2.1566 2.00000
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152 -2.0304 2.00000
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155 -1.9577 2.00000
156 -1.9021 2.00000
157 -1.8404 2.00000
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159 -1.6635 2.00000
160 -1.5069 2.00053
161 -1.1048 1.97692
162 -0.9932 1.38729
163 -0.9534 1.06290
164 -0.6603 -0.06139
165 0.2449 -0.00000
166 0.5682 -0.00000
167 0.5756 -0.00000
168 0.6355 -0.00000
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170 0.6424 -0.00000
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174 0.9145 -0.00000
175 0.9897 -0.00000
176 1.1198 -0.00000
177 1.1553 -0.00000
178 1.2997 -0.00000
179 1.5385 -0.00000
180 1.5513 -0.00000
181 1.6439 -0.00000
182 1.6594 -0.00000
183 2.0007 -0.00000
184 2.0117 -0.00000
185 2.0680 -0.00000
186 2.1510 -0.00000
187 2.2110 -0.00000
188 2.2389 -0.00000
189 2.3382 -0.00000
190 2.3700 -0.00000
191 2.3985 -0.00000
192 2.4193 -0.00000
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196 2.7389 -0.00000
197 2.7450 -0.00000
198 2.7823 -0.00000
199 2.9258 -0.00000
200 3.0308 -0.00000
201 3.0963 -0.00000
202 3.1152 -0.00000
203 3.1239 -0.00000
204 3.1522 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7417 2.00000
2 -24.2394 2.00000
3 -24.0251 2.00000
4 -23.3257 2.00000
5 -22.9199 2.00000
6 -21.9526 2.00000
7 -21.6188 2.00000
8 -21.6160 2.00000
9 -21.5850 2.00000
10 -21.5831 2.00000
11 -21.4860 2.00000
12 -21.4571 2.00000
13 -20.9264 2.00000
14 -20.9245 2.00000
15 -20.8876 2.00000
16 -20.8843 2.00000
17 -20.7078 2.00000
18 -20.6407 2.00000
19 -20.6376 2.00000
20 -20.5356 2.00000
21 -20.5074 2.00000
22 -20.1406 2.00000
23 -14.9352 2.00000
24 -11.8954 2.00000
25 -11.8918 2.00000
26 -11.2545 2.00000
27 -11.2436 2.00000
28 -11.0100 2.00000
29 -11.0055 2.00000
30 -10.8902 2.00000
31 -10.8835 2.00000
32 -10.7188 2.00000
33 -10.6901 2.00000
34 -10.5721 2.00000
35 -10.5475 2.00000
36 -10.3614 2.00000
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38 -10.3312 2.00000
39 -10.3140 2.00000
40 -9.7651 2.00000
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42 -9.6329 2.00000
43 -9.6172 2.00000
44 -9.5836 2.00000
45 -9.4618 2.00000
46 -9.4562 2.00000
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48 -9.3428 2.00000
49 -9.2960 2.00000
50 -8.7322 2.00000
51 -8.7015 2.00000
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139 -3.1200 2.00000
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142 -2.9944 2.00000
143 -2.9380 2.00000
144 -2.9265 2.00000
145 -2.6271 2.00000
146 -2.5784 2.00000
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148 -2.3972 2.00000
149 -2.2821 2.00000
150 -2.2771 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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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 29956.01228-35753.44094 29600.58277 116.29983 12.69626 67.55225
Hartree 34358.27505-29378.91468 33513.41981 45.06488 36.10655 51.70971
E(xc) -1328.06472 -1329.68898 -1327.43653 0.31663 -0.19395 -0.08377
Local -68572.18218 60866.06062-67336.68782 -158.62935 -58.73462 -122.72027
n-local 889.95814 907.62059 908.19156 -0.62526 0.24760 3.49929
augment -22.51285 -20.63169 -24.01543 -0.51963 0.56550 0.62465
Kinetic 4566.50552 4544.50448 4504.04056 -3.33195 9.21992 -1.58004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4521030 -19.9339452 -17.3484353 -1.4248510 -0.0927287 -0.9981787
in kB -5.6766931 -15.1848261 -13.2152954 -1.0853905 -0.0706368 -0.7603698
external PRESSURE = -11.3589382 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.899E+00 0.464E+01 -.444E-04 0.224E-03 0.497E-04
-.240E+02 -.127E+03 0.299E+02 0.284E+02 0.134E+03 -.308E+02 -.435E+01 -.656E+01 0.973E+00 -.420E-04 -.494E-03 -.177E-04
0.381E+02 -.835E+02 0.294E+02 -.433E+02 0.844E+02 -.337E+02 0.519E+01 -.973E+00 0.430E+01 -.491E-04 -.399E-03 -.693E-04
-.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.355E+02 -.529E+01 0.883E+00 -.467E+01 -.238E-04 0.219E-03 -.363E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.873E+00 0.470E+01 -.194E-04 0.671E-04 -.264E-05
0.333E+02 -.863E+02 -.314E+02 -.382E+02 0.874E+02 0.357E+02 0.493E+01 -.108E+01 -.435E+01 0.556E-04 -.418E-03 -.867E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.109E-05 0.644E-04 0.221E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.853E+00 0.465E+01 -.337E-04 0.222E-03 0.364E-04
0.789E+01 -.548E+02 -.946E+01 -.812E+01 0.489E+02 0.954E+01 0.224E+00 0.650E+01 -.118E+00 -.503E-04 0.885E-03 0.571E-04
0.501E+02 -.581E+03 -.858E+02 -.569E+02 0.594E+03 0.867E+02 0.675E+01 -.128E+02 -.868E+00 -.285E-03 -.446E-03 -.317E-03
-.218E+03 -.811E+03 -.522E+02 0.261E+03 0.826E+03 0.418E+02 -.436E+02 -.153E+02 0.104E+02 0.242E-02 -.176E-02 0.968E-03
0.119E+03 -.836E+03 0.345E+03 -.134E+03 0.851E+03 -.383E+03 0.157E+02 -.146E+02 0.387E+02 -.107E-02 -.176E-02 -.112E-02
0.340E+02 -.801E+03 -.321E+03 -.427E+02 0.814E+03 0.366E+03 0.875E+01 -.138E+02 -.445E+02 0.101E-02 -.210E-02 0.199E-02
0.201E+03 -.733E+03 -.247E+02 -.226E+03 0.741E+03 0.331E+02 0.255E+02 -.728E+01 -.836E+01 -.259E-02 -.258E-02 -.118E-02
0.120E+02 -.812E+03 -.249E+02 -.107E+02 0.857E+03 0.241E+02 -.135E+01 -.458E+02 0.843E+00 -.126E-03 0.248E-02 0.208E-03
-.244E+03 -.758E+03 0.236E+03 0.276E+03 0.766E+03 -.248E+03 -.321E+02 -.907E+01 0.121E+02 0.111E-02 -.254E-02 -.362E-02
-----------------------------------------------------------------------------------------------
-.601E+02 0.665E+02 0.342E+02 0.568E-13 0.455E-12 -.284E-13 0.602E+02 -.665E+02 -.341E+02 0.121E-03 -.391E-01 -.345E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50936 7.79188 0.68160 -0.000453 0.010896 0.003893
6.51226 9.75561 4.81815 0.000041 0.003266 0.002398
0.76234 7.78648 2.09086 -0.005672 0.010531 0.004635
0.76490 9.71236 3.45019 -0.015932 -0.001959 0.006700
6.58940 13.72201 4.75548 -0.004748 -0.004178 -0.000615
0.80939 13.63442 3.31968 0.066974 0.001049 0.003867
6.52145 11.61600 0.71257 0.001643 0.001543 -0.019783
6.47973 5.81802 4.79272 0.000449 -0.004678 -0.003406
0.77111 11.62025 2.10533 0.007533 -0.020562 -0.025092
0.73156 5.79918 3.40091 -0.001742 0.005874 -0.000599
2.70829 16.76680 5.59760 -0.003311 0.018314 -0.008192
6.51142 7.79986 6.12302 -0.000774 0.004203 0.000867
6.51567 9.73008 10.17142 0.000690 -0.002441 -0.009540
0.76525 7.83169 7.52250 -0.003150 -0.002617 -0.008318
0.76942 9.82172 8.80071 0.000994 -0.008917 0.011175
6.51922 13.61183 10.30638 0.015914 0.018223 -0.014792
0.78422 13.75198 8.92196 0.009984 -0.045559 -0.016474
6.52029 11.75429 6.08628 -0.001786 -0.006533 0.003266
6.48030 5.79954 10.21573 0.001403 0.005942 0.000971
0.77026 11.82152 7.49829 -0.008436 0.002713 0.018817
0.73464 5.82991 8.83014 -0.001131 0.000425 0.003550
2.67597 7.78971 0.68065 0.004124 0.004303 0.006026
2.67846 9.77852 4.82017 0.011741 -0.013145 -0.023593
4.59113 7.79592 2.09082 0.008799 0.009531 -0.000973
4.59549 9.72217 3.45295 0.021639 -0.006770 -0.005315
2.73790 13.73700 4.71326 0.017469 -0.127279 -0.041863
4.67401 13.66376 3.33783 -0.050965 0.024036 0.035545
2.69836 11.60738 0.73673 0.015755 -0.014878 0.007445
2.64701 5.82153 4.79100 0.002874 -0.002389 -0.005937
4.62257 11.63782 2.11640 0.005348 0.008303 0.015799
4.56345 5.80727 3.40171 0.002330 0.005255 -0.003334
2.67541 7.81152 6.11440 0.003429 -0.018387 0.015165
2.68206 9.73086 10.18017 0.007470 0.007059 -0.010284
4.59031 7.81181 7.51614 0.007022 0.006141 0.003027
4.59590 9.78946 8.80409 0.009796 -0.001526 0.012104
2.69537 13.59033 10.33332 0.002193 0.007384 0.016358
4.59061 13.69660 8.90418 -0.005007 0.028720 -0.011416
2.68488 11.78159 6.08460 0.013041 0.030781 -0.010847
2.64965 5.79842 10.21699 0.002340 -0.006479 -0.002990
4.59939 11.77291 7.49584 0.011942 0.020342 0.018967
4.56377 5.81731 8.82802 0.003382 -0.001969 -0.000206
4.50952 16.76260 8.10449 -0.026866 -0.019667 0.011969
2.77183 15.07230 5.61617 0.004830 0.064961 -0.005598
0.85772 14.93268 2.26501 -0.024199 0.007895 -0.009481
2.56441 4.51911 5.85983 -0.001123 0.010389 0.010226
0.64645 4.48971 2.34060 0.006833 0.004324 0.000208
2.79111 14.91277 0.51390 -0.003004 0.007821 0.032958
0.96204 15.27991 8.42122 -0.018686 0.000151 0.012263
2.56305 4.49379 0.44526 0.002824 -0.003298 0.001184
0.64862 4.54648 7.73884 0.003064 0.007421 -0.002675
6.66755 14.97798 5.80693 0.029690 -0.015697 0.025493
4.72250 14.96442 2.28520 -0.002253 0.001087 -0.014358
6.39407 4.51615 5.86222 0.004062 0.000926 0.001640
4.48029 4.49942 2.33911 0.004279 0.004623 0.000766
6.59720 14.93762 0.48614 -0.006249 0.013557 0.014292
4.55672 15.10411 8.08665 -0.016458 0.058178 -0.014953
6.39542 4.49371 0.44300 0.007470 0.004573 -0.002980
4.47993 4.52872 7.74294 0.005861 0.002698 -0.001723
0.08689 15.03625 1.61884 -0.003651 0.014316 -0.016508
7.15396 4.43433 6.51507 -0.000895 -0.003470 -0.002580
1.40478 4.39931 1.68841 -0.001168 -0.001211 0.003905
2.01775 15.04934 1.15225 -0.004572 0.006774 0.004638
0.69811 15.79919 7.62464 0.166114 0.038655 -0.118996
7.15391 4.40237 1.09490 -0.003131 -0.003239 -0.004446
1.41114 4.45097 7.09067 -0.000517 0.005389 0.002101
7.22096 15.78036 5.65696 -0.009518 0.044819 0.016689
3.93919 15.06991 1.65361 0.020016 0.000358 -0.010051
3.32448 4.42667 6.51049 0.001084 0.009246 -0.002147
5.23890 4.40882 1.68718 -0.003790 -0.003595 0.003842
5.83375 15.06123 1.14283 0.014078 0.002669 0.000856
3.32194 4.40510 1.09709 -0.002487 -0.004119 -0.003216
5.24102 4.43993 7.09198 -0.000811 -0.003837 0.003438
3.31214 19.08190 7.15795 -0.010353 0.600531 -0.045029
3.34205 17.42998 7.07899 -0.089410 0.151100 0.040875
6.00014 17.22828 7.76774 -0.071911 0.026834 0.014553
2.10882 17.25759 4.16835 -0.030754 0.050318 0.075834
4.22978 17.17724 9.62302 -0.002199 -0.007026 0.000592
1.07438 16.77909 6.22276 0.084831 -0.080687 0.042814
3.34177 20.07448 7.14301 -0.030447 -0.583274 0.051680
4.29364 17.08536 5.03972 -0.143795 -0.355061 -0.085076
-----------------------------------------------------------------------------------
total drift: 0.036438 0.019142 0.102198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8018907512 eV
energy without entropy= -445.7224175916 energy(sigma->0) = -445.77539970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.928 0.061 1.713
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.170 1.795
6 0.714 0.917 0.154 1.785
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.885 0.455 1.933
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.918 0.060 1.702
16 0.716 0.912 0.153 1.782
17 0.707 0.913 0.182 1.801
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.923 0.057 1.704
25 0.723 0.933 0.062 1.719
26 0.705 0.922 0.186 1.812
27 0.715 0.910 0.152 1.777
28 0.727 0.941 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.727 0.936 0.059 1.721
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.916 0.154 1.787
37 0.706 0.910 0.176 1.792
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.629 0.949 0.479 2.058
43 1.241 2.960 0.005 4.206
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.957 0.009 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.938 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.139 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.006 0.000 0.135
74 1.014 2.057 0.006 3.077
75 1.474 3.748 0.006 5.228
76 1.473 3.750 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.470 3.742 0.003 5.215
79 1.471 3.736 0.006 5.213
80 1.479 3.714 0.004 5.196
--------------------------------------------------
tot 61.80 110.33 5.03 177.16
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 779.797
User time (sec): 777.918
System time (sec): 1.880
Elapsed time (sec): 779.880
Maximum memory used (kb): 1582916.
Average memory used (kb): N/A
Minor page faults: 168589
Major page faults: 0
Voluntary context switches: 8624