iterations/neb0_image01_iter61_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 21:50:39
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 0.854 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 2.35 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 6 2.36 28 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 0.345 0.657 0.521- 76 1.60 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 15 2.36 1 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.35 37 2.36
17 0.099 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 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- 15 2.37 18 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 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 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 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 5 2.35 26 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 0.345 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 0.348 0.536 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 0.463 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 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.65
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 0.111 0.596 0.743- 63 0.98 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 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 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 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 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 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 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 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 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 42 1.69 11 1.69
75 0.807 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.562- 79 1.62
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)
0.847970740 0.306745160 0.063415850
0.848008070 0.385103790 0.444814160
0.097798630 0.306762780 0.193340870
0.097848570 0.383045250 0.318115170
0.853505710 0.540659170 0.435146170
0.102844620 0.537067610 0.308584630
0.850029330 0.458209500 0.064693290
0.844397260 0.228886560 0.442001650
0.098940180 0.458186460 0.193102300
0.094421680 0.228223330 0.314252120
0.344704070 0.656986530 0.521371160
0.847924500 0.307369080 0.564247790
0.849187350 0.383194610 0.939085640
0.098124460 0.307504990 0.693172430
0.098961590 0.385379990 0.812060080
0.850229890 0.536925220 0.949050500
0.098920860 0.540708070 0.822683230
0.849659460 0.463857400 0.563120610
0.844349520 0.228135160 0.942664090
0.098642000 0.464060090 0.693287370
0.094392070 0.228910610 0.814911360
0.347749250 0.306645180 0.063506010
0.348301490 0.384910420 0.444392550
0.597855550 0.306662030 0.193163280
0.598423720 0.382989740 0.317687590
0.355180160 0.538852610 0.432834870
0.605638560 0.536863140 0.307146970
0.348675160 0.457819920 0.065880990
0.344555620 0.228841090 0.441949570
0.600280570 0.457996650 0.191947930
0.594482440 0.228153120 0.314093250
0.348070640 0.307308270 0.564140080
0.348482690 0.383057620 0.939342960
0.597987640 0.307407720 0.693284240
0.598819560 0.385134050 0.812707480
0.347846670 0.536488380 0.950415710
0.597460550 0.538626350 0.824956770
0.349013010 0.463233250 0.563877660
0.344236670 0.228083210 0.942779410
0.599512440 0.463416330 0.692805080
0.594302990 0.228883090 0.815029730
0.602967220 0.657735740 0.741397220
0.361861530 0.592978870 0.517933290
0.111223630 0.589570650 0.213123690
0.333683270 0.177698920 0.541545830
0.083453160 0.176581070 0.216013460
0.360971170 0.588618150 0.046257780
0.111399720 0.596246810 0.742826210
0.333410550 0.176451660 0.041042740
0.083654620 0.177884150 0.714953850
0.843106460 0.595680460 0.517704470
0.613655070 0.588976580 0.210911340
0.833569430 0.177777670 0.541703750
0.583559820 0.176463070 0.215962890
0.861816220 0.589410080 0.044263870
0.591958250 0.593613680 0.743147290
0.833604140 0.176532310 0.041004240
0.583597890 0.177878480 0.715033040
0.011522370 0.593120110 0.152765160
0.932875030 0.174501440 0.601864860
0.182433120 0.173110460 0.155803460
0.261377580 0.593249630 0.106230870
0.013715570 0.621476820 0.740973800
0.932534130 0.173168420 0.101299280
0.182986050 0.174536540 0.654850670
0.939500360 0.620986870 0.517515330
0.512404130 0.592955040 0.151859750
0.432915660 0.174398970 0.601739570
0.682511510 0.173050640 0.155716820
0.761798470 0.593327730 0.104547100
0.432407500 0.173044780 0.101263670
0.682945590 0.174588630 0.654913560
0.457012790 0.724652380 0.640590560
0.467466210 0.683636950 0.634673230
0.806535150 0.672040120 0.720876020
0.391421370 0.680348240 0.388289960
0.562111040 0.680870370 0.875595550
0.139177950 0.670175460 0.535738320
0.425298020 0.793613160 0.664816630
0.579865030 0.796189690 0.562439590
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)
0.84797074 0.30674516 0.06341585
0.84800807 0.38510379 0.44481416
0.09779863 0.30676278 0.19334087
0.09784857 0.38304525 0.31811517
0.85350571 0.54065917 0.43514617
0.10284462 0.53706761 0.30858463
0.85002933 0.45820950 0.06469329
0.84439726 0.22888656 0.44200165
0.09894018 0.45818646 0.19310230
0.09442168 0.22822333 0.31425212
0.34470407 0.65698653 0.52137116
0.84792450 0.30736908 0.56424779
0.84918735 0.38319461 0.93908564
0.09812446 0.30750499 0.69317243
0.09896159 0.38537999 0.81206008
0.85022989 0.53692522 0.94905050
0.09892086 0.54070807 0.82268323
0.84965946 0.46385740 0.56312061
0.84434952 0.22813516 0.94266409
0.09864200 0.46406009 0.69328737
0.09439207 0.22891061 0.81491136
0.34774925 0.30664518 0.06350601
0.34830149 0.38491042 0.44439255
0.59785555 0.30666203 0.19316328
0.59842372 0.38298974 0.31768759
0.35518016 0.53885261 0.43283487
0.60563856 0.53686314 0.30714697
0.34867516 0.45781992 0.06588099
0.34455562 0.22884109 0.44194957
0.60028057 0.45799665 0.19194793
0.59448244 0.22815312 0.31409325
0.34807064 0.30730827 0.56414008
0.34848269 0.38305762 0.93934296
0.59798764 0.30740772 0.69328424
0.59881956 0.38513405 0.81270748
0.34784667 0.53648838 0.95041571
0.59746055 0.53862635 0.82495677
0.34901301 0.46323325 0.56387766
0.34423667 0.22808321 0.94277941
0.59951244 0.46341633 0.69280508
0.59430299 0.22888309 0.81502973
0.60296722 0.65773574 0.74139722
0.36186153 0.59297887 0.51793329
0.11122363 0.58957065 0.21312369
0.33368327 0.17769892 0.54154583
0.08345316 0.17658107 0.21601346
0.36097117 0.58861815 0.04625778
0.11139972 0.59624681 0.74282621
0.33341055 0.17645166 0.04104274
0.08365462 0.17788415 0.71495385
0.84310646 0.59568046 0.51770447
0.61365507 0.58897658 0.21091134
0.83356943 0.17777767 0.54170375
0.58355982 0.17646307 0.21596289
0.86181622 0.58941008 0.04426387
0.59195825 0.59361368 0.74314729
0.83360414 0.17653231 0.04100424
0.58359789 0.17787848 0.71503304
0.01152237 0.59312011 0.15276516
0.93287503 0.17450144 0.60186486
0.18243312 0.17311046 0.15580346
0.26137758 0.59324963 0.10623087
0.01371557 0.62147682 0.74097380
0.93253413 0.17316842 0.10129928
0.18298605 0.17453654 0.65485067
0.93950036 0.62098687 0.51751533
0.51240413 0.59295504 0.15185975
0.43291566 0.17439897 0.60173957
0.68251151 0.17305064 0.15571682
0.76179847 0.59332773 0.10454710
0.43240750 0.17304478 0.10126367
0.68294559 0.17458863 0.65491356
0.45701279 0.72465238 0.64059056
0.46746621 0.68363695 0.63467323
0.80653515 0.67204012 0.72087602
0.39142137 0.68034824 0.38828996
0.56211104 0.68087037 0.87559555
0.13917795 0.67017546 0.53573832
0.42529802 0.79361316 0.66481663
0.57986503 0.79618969 0.56243959
position of ions in cartesian coordinates (Angst):
6.49808458 7.76868927 0.68725405
6.49837064 9.75321561 4.82056670
0.74944068 7.76913552 2.09528528
0.74982338 9.70108061 3.44749681
6.54049961 13.69284227 4.71579218
0.78810861 13.60188170 3.34421187
6.51385976 11.60470544 0.70109800
6.47070064 5.79682680 4.79008680
0.75818849 11.60412192 2.09269983
0.72356278 5.78002970 3.40563193
2.64150176 16.63897226 5.65023482
6.49773024 7.78449079 6.11490000
6.50740758 9.70486333 10.17711524
0.75193755 7.78793288 7.51208985
0.75835256 9.76021070 8.80050622
6.51539667 13.59827551 10.28510702
0.75804044 13.69408072 8.91563206
6.51102541 11.74774528 6.10268446
6.47033481 5.77779669 10.21589584
0.75590351 11.75287865 7.51333548
0.72333587 5.79743589 8.83140629
2.66483728 7.76615716 0.68823114
2.66906915 9.74831828 4.81599761
4.58142687 7.76658390 2.09336069
4.58578081 9.69967475 3.44286301
2.72178108 13.64708897 4.69074402
4.64106885 13.59670326 3.32863157
2.67193262 11.59483886 0.71396942
2.64036417 5.79567521 4.78952240
4.60001004 11.59931476 2.08018962
4.55557839 5.77825155 3.40391021
2.66730012 7.78295071 6.11373272
2.67045770 9.70139390 10.17990389
4.58243908 7.78546940 7.51330156
4.58881417 9.75398198 8.80752226
2.66558382 13.58721201 10.29990216
4.57839994 13.64135867 8.94027101
2.67452160 11.73193794 6.11088881
2.63792003 5.77648099 10.21714559
4.59412378 11.73657466 7.50810878
4.55420324 5.79673891 8.83268909
4.62059810 16.65794690 8.03471444
2.77298109 15.01790146 5.61297773
0.85231780 14.93158420 2.30967684
2.55704827 4.50043839 5.86887296
0.63950991 4.47212750 2.34099403
2.76615817 14.90746099 0.50130759
0.85366719 15.10066596 8.05020077
2.55495839 4.46885003 0.44479084
0.64105372 4.50512956 7.74814076
6.46080911 15.08632247 5.61049794
4.70250017 14.91653866 2.28570103
6.38772590 4.50243283 5.87058438
4.47187726 4.46913900 2.34044599
6.60418388 14.92751757 0.47969907
4.53623527 15.03397878 8.05368040
6.38799189 4.47089259 0.44437361
4.47216899 4.50498596 7.74899896
0.08829707 15.02147853 1.65555576
7.14871464 4.41945837 6.52256597
1.39800324 4.38423013 1.68848260
2.00296253 15.02475878 1.15125156
0.10510378 15.73964624 8.03012572
7.14610229 4.38569804 1.09780664
1.40224040 4.42034732 7.09678697
7.19948521 15.72723767 5.60844819
3.92660409 15.01729793 1.64574359
3.31747599 4.41686319 6.52120817
5.23015395 4.38271512 1.68754366
5.83773786 15.02673676 1.13300410
3.31358191 4.38256671 1.09742072
5.23348035 4.42166656 7.09746853
3.50213471 18.35269111 6.94224645
3.58224031 17.31392612 6.87811881
6.18055951 17.02022249 7.81232086
2.99950110 17.23063560 4.20799925
4.30751311 17.24385916 9.48905663
1.06653455 16.97299774 5.80593547
3.25910126 20.09920561 7.20479067
4.44356371 20.16445933 6.09530407
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2356
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 : 1704
total energy-change (2. order) : 0.2088133E+04 (-0.1160620E+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 = 21732.65716674
-Hartree energ DENC = -35916.72532163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68152674
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00379257
eigenvalues EBANDS = -537.57106467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.13345264 eV
energy without entropy = 2088.12966007 energy(sigma->0) = 2088.13218845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229396E+04 (-0.2141967E+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 = 21732.65716674
-Hartree energ DENC = -35916.72532163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68152674
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660626
eigenvalues EBANDS = -2766.96994068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26260969 eV
energy without entropy = -141.26921595 energy(sigma->0) = -141.26481177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204737E+03 (-0.3168384E+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 = 21732.65716674
-Hartree energ DENC = -35916.72532163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68152674
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00296930
eigenvalues EBANDS = -3087.43407292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.73631749 eV
energy without entropy = -461.73334819 energy(sigma->0) = -461.73532772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1355439E+02 (-0.1332474E+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 = 21732.65716674
-Hartree energ DENC = -35916.72532163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68152674
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00406603
eigenvalues EBANDS = -3100.98736899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.29071028 eV
energy without entropy = -475.28664426 energy(sigma->0) = -475.28935494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5402285E+00 (-0.5398822E+00)
number of electron 325.9999832 magnetization
augmentation part 12.3730171 magnetization
Broyden mixing:
rms(total) = 0.43499E+01 rms(broyden)= 0.43468E+01
rms(prec ) = 0.45589E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -35916.72532163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68152674
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00679309
eigenvalues EBANDS = -3101.52487040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.83093876 eV
energy without entropy = -475.82414567 energy(sigma->0) = -475.82867440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1706952E+02 (-0.2407718E+02)
number of electron 325.9999836 magnetization
augmentation part 7.8865513 magnetization
Broyden mixing:
rms(total) = 0.41083E+01 rms(broyden)= 0.41064E+01
rms(prec ) = 0.45005E+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 = 21732.65716674
-Hartree energ DENC = -36300.29014405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14807193
PAW double counting = 19958.03438203 -19289.72317722
entropy T*S EENTRO = 0.05101143
eigenvalues EBANDS = -2721.52060242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.76141735 eV
energy without entropy = -458.81242878 energy(sigma->0) = -458.77842116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.7491536E+01 (-0.6297572E+01)
number of electron 325.9999870 magnetization
augmentation part 9.5822379 magnetization
Broyden mixing:
rms(total) = 0.21725E+01 rms(broyden)= 0.21699E+01
rms(prec ) = 0.23114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
1.1609 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36342.05051225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51763486
PAW double counting = 23605.27039427 -22934.88530912
entropy T*S EENTRO = -0.02297122
eigenvalues EBANDS = -2672.63815894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.26988146 eV
energy without entropy = -451.24691024 energy(sigma->0) = -451.26222438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5896699E+01 (-0.1053455E+01)
number of electron 325.9999860 magnetization
augmentation part 9.0224176 magnetization
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11760E+01
rms(prec ) = 0.12058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
1.3128 0.8775 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36383.26796619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31858596
PAW double counting = 29084.37389638 -28414.89670571
entropy T*S EENTRO = -0.02523677
eigenvalues EBANDS = -2629.41479674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37318212 eV
energy without entropy = -445.34794534 energy(sigma->0) = -445.36476986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6228526E+00 (-0.6497326E+00)
number of electron 325.9999866 magnetization
augmentation part 9.3127599 magnetization
Broyden mixing:
rms(total) = 0.62026E+00 rms(broyden)= 0.61812E+00
rms(prec ) = 0.66117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
1.8794 0.3506 0.8196 0.8196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36408.51450847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.81172474
PAW double counting = 31846.54782796 -31177.16491995
entropy T*S EENTRO = -0.06226508
eigenvalues EBANDS = -2605.90722966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75032951 eV
energy without entropy = -444.68806443 energy(sigma->0) = -444.72957448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1164859E+00 (-0.1934959E+00)
number of electron 325.9999861 magnetization
augmentation part 8.9785820 magnetization
Broyden mixing:
rms(total) = 0.56979E+00 rms(broyden)= 0.56574E+00
rms(prec ) = 0.59780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
2.3073 1.5575 0.9504 0.6185 0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36430.83700913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79736670
PAW double counting = 34265.01143189 -33595.85145282
entropy T*S EENTRO = 0.01707870
eigenvalues EBANDS = -2586.31029988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.63384359 eV
energy without entropy = -444.65092229 energy(sigma->0) = -444.63953649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6168024E-01 (-0.3260588E+00)
number of electron 325.9999864 magnetization
augmentation part 9.4122262 magnetization
Broyden mixing:
rms(total) = 0.64831E+00 rms(broyden)= 0.64161E+00
rms(prec ) = 0.71262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.3414 1.1424 1.0151 0.6326 0.3391 0.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36447.11888632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88909239
PAW double counting = 34979.81357702 -34310.30227586
entropy T*S EENTRO = -0.07170400
eigenvalues EBANDS = -2571.32100755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57216336 eV
energy without entropy = -444.50045936 energy(sigma->0) = -444.54826203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1537112E+00 (-0.1865386E+00)
number of electron 325.9999861 magnetization
augmentation part 8.9991185 magnetization
Broyden mixing:
rms(total) = 0.34436E+00 rms(broyden)= 0.33510E+00
rms(prec ) = 0.36441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
2.3247 1.5906 0.9080 0.7235 0.7235 0.3287 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36444.46858143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20310137
PAW double counting = 35166.52445409 -34497.11283983
entropy T*S EENTRO = -0.00341459
eigenvalues EBANDS = -2574.10021271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41845215 eV
energy without entropy = -444.41503756 energy(sigma->0) = -444.41731395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1838765E-01 (-0.5027076E-01)
number of electron 325.9999863 magnetization
augmentation part 9.1481747 magnetization
Broyden mixing:
rms(total) = 0.47014E-01 rms(broyden)= 0.43492E-01
rms(prec ) = 0.50737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
2.2884 1.8903 0.8544 0.8544 0.8219 0.8219 0.3266 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36445.58342845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10255884
PAW double counting = 35021.52427480 -34351.97185615
entropy T*S EENTRO = -0.01800320
eigenvalues EBANDS = -2572.99265130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40006450 eV
energy without entropy = -444.38206130 energy(sigma->0) = -444.39406343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1006593E-01 (-0.2202820E-02)
number of electron 325.9999863 magnetization
augmentation part 9.1559601 magnetization
Broyden mixing:
rms(total) = 0.29173E-01 rms(broyden)= 0.29107E-01
rms(prec ) = 0.33838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
2.4127 2.0499 0.9839 0.9839 1.0188 0.7396 0.7396 0.3278 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36445.82066852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13140216
PAW double counting = 34975.93899998 -34306.35329289
entropy T*S EENTRO = -0.01859411
eigenvalues EBANDS = -2572.82701800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41013043 eV
energy without entropy = -444.39153632 energy(sigma->0) = -444.40393239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4964739E-02 (-0.7949857E-03)
number of electron 325.9999863 magnetization
augmentation part 9.1660505 magnetization
Broyden mixing:
rms(total) = 0.58946E-01 rms(broyden)= 0.58843E-01
rms(prec ) = 0.65532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.5675 2.5675 1.3369 1.0358 0.8640 0.8640 0.7000 0.7000 0.3275 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36447.23854757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21485271
PAW double counting = 34949.77739464 -34280.18427787
entropy T*S EENTRO = -0.01998234
eigenvalues EBANDS = -2571.50357569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41509517 eV
energy without entropy = -444.39511282 energy(sigma->0) = -444.40843439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1432261E-03 (-0.2369754E-03)
number of electron 325.9999863 magnetization
augmentation part 9.1466667 magnetization
Broyden mixing:
rms(total) = 0.18825E-01 rms(broyden)= 0.18362E-01
rms(prec ) = 0.20703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.7601 2.5335 1.4893 0.8872 0.8872 1.0183 0.8036 0.8036 0.7166 0.3275
0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36447.66007675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24061178
PAW double counting = 34904.21586417 -34234.62281403
entropy T*S EENTRO = -0.01943954
eigenvalues EBANDS = -2571.10813852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41495194 eV
energy without entropy = -444.39551240 energy(sigma->0) = -444.40847209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2470472E-02 (-0.1267440E-03)
number of electron 325.9999863 magnetization
augmentation part 9.1388253 magnetization
Broyden mixing:
rms(total) = 0.10920E-01 rms(broyden)= 0.10547E-01
rms(prec ) = 0.12042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.9602 2.5601 1.5373 1.0615 1.0615 0.8574 0.8574 0.8120 0.8120 0.6802
0.3275 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36448.07583970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27000022
PAW double counting = 34902.05440824 -34232.46352937
entropy T*S EENTRO = -0.02090441
eigenvalues EBANDS = -2570.72059834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41742241 eV
energy without entropy = -444.39651800 energy(sigma->0) = -444.41045427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1818239E-02 (-0.4481164E-04)
number of electron 325.9999863 magnetization
augmentation part 9.1434175 magnetization
Broyden mixing:
rms(total) = 0.37922E-02 rms(broyden)= 0.37571E-02
rms(prec ) = 0.53958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.9784 2.3281 2.3281 1.0650 1.0650 0.3275 0.3912 0.8190 0.8190 0.9860
0.9860 0.8343 0.7204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36448.48070731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27469071
PAW double counting = 34891.12462137 -34221.53094648
entropy T*S EENTRO = -0.02015334
eigenvalues EBANDS = -2570.32578656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41924065 eV
energy without entropy = -444.39908732 energy(sigma->0) = -444.41252287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1590740E-02 (-0.1774861E-04)
number of electron 325.9999863 magnetization
augmentation part 9.1413094 magnetization
Broyden mixing:
rms(total) = 0.42119E-02 rms(broyden)= 0.41749E-02
rms(prec ) = 0.49574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
3.2339 2.4019 2.4019 1.4041 1.1167 1.1167 0.3275 0.3912 0.8234 0.8234
0.9056 0.8315 0.8315 0.7217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36448.80953463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28678835
PAW double counting = 34895.92320936 -34226.33348107
entropy T*S EENTRO = -0.02065900
eigenvalues EBANDS = -2570.00619535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42083139 eV
energy without entropy = -444.40017239 energy(sigma->0) = -444.41394506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1732431E-02 (-0.2396310E-04)
number of electron 325.9999863 magnetization
augmentation part 9.1427004 magnetization
Broyden mixing:
rms(total) = 0.16698E-02 rms(broyden)= 0.16621E-02
rms(prec ) = 0.22040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
3.5268 2.5400 2.3383 1.5402 1.5402 1.0616 1.0616 0.3275 0.3912 0.8303
0.8303 0.8426 0.8426 0.8238 0.7133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.07931855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28529086
PAW double counting = 34894.78860779 -34225.19991073
entropy T*S EENTRO = -0.02051135
eigenvalues EBANDS = -2569.73576279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42256382 eV
energy without entropy = -444.40205247 energy(sigma->0) = -444.41572671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7699126E-03 (-0.1500309E-04)
number of electron 325.9999863 magnetization
augmentation part 9.1429755 magnetization
Broyden mixing:
rms(total) = 0.20978E-02 rms(broyden)= 0.20964E-02
rms(prec ) = 0.22946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
3.4650 2.3037 2.3037 1.9156 1.9156 1.0887 1.0887 1.0828 0.3275 0.3912
0.8714 0.8714 0.8180 0.8180 0.7299 0.7299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.25712262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28645761
PAW double counting = 34897.53009189 -34227.94279385
entropy T*S EENTRO = -0.02052477
eigenvalues EBANDS = -2569.55848294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42333373 eV
energy without entropy = -444.40280896 energy(sigma->0) = -444.41649214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2176261E-03 (-0.5109308E-05)
number of electron 325.9999863 magnetization
augmentation part 9.1431835 magnetization
Broyden mixing:
rms(total) = 0.17432E-02 rms(broyden)= 0.17383E-02
rms(prec ) = 0.19581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
5.4369 2.6748 2.4912 1.6110 1.6110 1.1260 1.1260 1.0534 1.0534 0.3275
0.3912 0.8251 0.8251 0.8873 0.8873 0.7789 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.35802196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28863407
PAW double counting = 34900.79442632 -34231.20650829
entropy T*S EENTRO = -0.02039462
eigenvalues EBANDS = -2569.46072783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42355136 eV
energy without entropy = -444.40315674 energy(sigma->0) = -444.41675316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2762850E-03 (-0.5497498E-05)
number of electron 325.9999863 magnetization
augmentation part 9.1430409 magnetization
Broyden mixing:
rms(total) = 0.12150E-02 rms(broyden)= 0.12125E-02
rms(prec ) = 0.13203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
6.2087 2.9043 2.3985 1.6845 1.4241 1.2869 1.2869 1.0015 1.0015 0.3275
0.3912 0.8362 0.8362 0.8944 0.8944 0.9172 0.7588 0.7588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.43922039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28869434
PAW double counting = 34901.04206830 -34231.45349857
entropy T*S EENTRO = -0.02044448
eigenvalues EBANDS = -2569.38046779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42382765 eV
energy without entropy = -444.40338316 energy(sigma->0) = -444.41701282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.6773784E-04 (-0.1011841E-05)
number of electron 325.9999863 magnetization
augmentation part 9.1431334 magnetization
Broyden mixing:
rms(total) = 0.10429E-02 rms(broyden)= 0.10421E-02
rms(prec ) = 0.11373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
6.4209 2.9180 2.4668 1.8101 1.4660 1.4660 1.1056 1.1056 1.0676 1.0676
0.3275 0.3912 0.8321 0.8321 0.9942 0.8284 0.8284 0.7169 0.7169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.45305052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28788719
PAW double counting = 34900.52557415 -34230.93703383
entropy T*S EENTRO = -0.02045349
eigenvalues EBANDS = -2569.36585984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42389538 eV
energy without entropy = -444.40344190 energy(sigma->0) = -444.41707755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4534957E-04 (-0.7299098E-06)
number of electron 325.9999863 magnetization
augmentation part 9.1429502 magnetization
Broyden mixing:
rms(total) = 0.39657E-03 rms(broyden)= 0.39161E-03
rms(prec ) = 0.43570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
6.7557 3.0856 2.5581 1.9777 1.9777 1.0893 1.0893 1.3942 1.1516 1.1516
0.3275 0.3912 0.8439 0.8439 0.8644 0.8644 0.9281 0.9281 0.7382 0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.46128136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28785375
PAW double counting = 34900.63916522 -34231.05089956
entropy T*S EENTRO = -0.02050582
eigenvalues EBANDS = -2569.35731391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42394073 eV
energy without entropy = -444.40343491 energy(sigma->0) = -444.41710546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3927189E-04 (-0.3895710E-06)
number of electron 325.9999863 magnetization
augmentation part 9.1427236 magnetization
Broyden mixing:
rms(total) = 0.30862E-03 rms(broyden)= 0.30452E-03
rms(prec ) = 0.33581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
7.0952 3.1984 2.5192 2.5192 1.6393 1.6393 1.0775 1.0775 1.0799 1.0799
0.3275 0.3912 1.0594 0.8365 0.8365 0.9326 0.9326 0.8461 0.8461 0.7340
0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.47650730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28817231
PAW double counting = 34901.11233900 -34231.52422453
entropy T*S EENTRO = -0.02053757
eigenvalues EBANDS = -2569.34226286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42398000 eV
energy without entropy = -444.40344243 energy(sigma->0) = -444.41713415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1753868E-04 (-0.1146860E-06)
number of electron 325.9999863 magnetization
augmentation part 9.1428030 magnetization
Broyden mixing:
rms(total) = 0.17901E-03 rms(broyden)= 0.17819E-03
rms(prec ) = 0.19517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
7.2126 3.3678 2.5643 2.5027 1.5212 1.5212 1.5857 1.1284 1.1284 1.1550
1.1550 0.3275 0.3912 1.0796 0.8381 0.8381 0.9374 0.9374 0.8683 0.8683
0.7320 0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.47978883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28784332
PAW double counting = 34900.80253891 -34231.21415948
entropy T*S EENTRO = -0.02051581
eigenvalues EBANDS = -2569.33895661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42399754 eV
energy without entropy = -444.40348173 energy(sigma->0) = -444.41715894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1024815E-04 (-0.7589594E-07)
number of electron 325.9999863 magnetization
augmentation part 9.1428272 magnetization
Broyden mixing:
rms(total) = 0.11830E-03 rms(broyden)= 0.11816E-03
rms(prec ) = 0.13189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
7.3517 3.8208 2.6258 2.6258 1.8345 1.8345 1.1164 1.1164 1.1325 1.1325
0.3275 0.3912 1.2301 1.2301 0.8362 0.8362 0.9541 0.9541 0.8421 0.8421
0.9453 0.7364 0.7364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.47811274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28755008
PAW double counting = 34900.70809871 -34231.11953317
entropy T*S EENTRO = -0.02051355
eigenvalues EBANDS = -2569.34053806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42400779 eV
energy without entropy = -444.40349424 energy(sigma->0) = -444.41716994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.6845657E-05 (-0.7531710E-07)
number of electron 325.9999863 magnetization
augmentation part 9.1428272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.65716674
-Hartree energ DENC = -36449.47878661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28746090
PAW double counting = 34900.60090256 -34231.01227500
entropy T*S EENTRO = -0.02051955
eigenvalues EBANDS = -2569.33983788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42401464 eV
energy without entropy = -444.40349509 energy(sigma->0) = -444.41717479
--------------------------------------------------------------------------------------------------------
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 -89.5757 2 -89.6247 3 -89.5756 4 -89.5907 5 -89.7164
6 -89.7365 7 -89.4520 8 -89.9214 9 -89.4575 10 -89.9135
11 -90.5772 12 -89.5517 13 -89.5918 14 -89.5529 15 -89.6272
16 -89.7145 17 -89.7146 18 -89.5641 19 -89.9135 20 -89.5654
21 -89.9217 22 -89.5727 23 -89.6314 24 -89.5736 25 -89.5891
26 -89.8635 27 -89.6905 28 -89.4327 29 -89.9218 30 -89.4380
31 -89.9126 32 -89.5546 33 -89.5896 34 -89.5551 35 -89.6343
36 -89.6742 37 -89.8512 38 -89.5899 39 -89.9120 40 -89.5930
41 -89.9208 42 -90.5597 43 -76.5844 44 -76.5902 45 -76.7150
46 -76.7205 47 -76.5189 48 -76.3371 49 -76.7195 50 -76.7170
51 -76.3087 52 -76.5302 53 -76.7145 54 -76.7183 55 -76.5573
56 -76.5672 57 -76.7203 58 -76.7142 59 -39.8080 60 -40.0227
61 -40.0533 62 -39.7486 63 -40.1705 64 -40.0525 65 -40.0253
66 -40.2038 67 -39.7154 68 -40.0256 69 -40.0525 70 -39.7221
71 -40.0528 72 -40.0221 73 -38.6594 74 -68.4962 75 -80.9182
76 -80.5816 77 -80.6129 78 -80.9946 79 -80.0051 80 -79.7551
E-fermi : -0.5308 XC(G=0): -5.5640 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.2173 2.00000
3 -24.6304 2.00000
4 -24.6222 2.00000
5 -24.1940 2.00000
6 -21.4558 2.00000
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134 -3.2072 2.00000
135 -3.1930 2.00000
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149 -1.9931 2.00000
150 -1.9856 2.00000
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160 -1.1901 2.00003
161 -0.9947 2.00499
162 -0.7308 2.05033
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166 0.8881 -0.00000
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184 2.3288 -0.00000
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191 2.7070 -0.00000
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200 3.4152 -0.00000
201 3.4273 -0.00000
202 3.4315 -0.00000
203 3.4556 -0.00000
204 3.4608 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.2185 2.00000
3 -24.6299 2.00000
4 -24.6218 2.00000
5 -24.1933 2.00000
6 -21.2982 2.00000
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10 -21.1923 2.00000
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13 -20.7152 2.00000
14 -20.6480 2.00000
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17 -20.5945 2.00000
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20 -20.5537 2.00000
21 -20.3903 2.00000
22 -20.3512 2.00000
23 -16.5299 2.00000
24 -11.5801 2.00000
25 -11.5685 2.00000
26 -10.9880 2.00000
27 -10.9391 2.00000
28 -10.7808 2.00000
29 -10.6829 2.00000
30 -10.5794 2.00000
31 -10.5627 2.00000
32 -10.5380 2.00000
33 -10.4008 2.00000
34 -10.3351 2.00000
35 -10.2585 2.00000
36 -10.1251 2.00000
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38 -10.0262 2.00000
39 -9.9875 2.00000
40 -9.6013 2.00000
41 -9.5700 2.00000
42 -9.4258 2.00000
43 -9.3701 2.00000
44 -9.2981 2.00000
45 -9.2373 2.00000
46 -9.1349 2.00000
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48 -9.0984 2.00000
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50 -8.5897 2.00000
51 -8.4565 2.00000
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54 -8.1989 2.00000
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143 -2.6657 2.00000
144 -2.6209 2.00000
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148 -2.3119 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 27741.17794-33140.24431 27131.65803 55.56304 -57.26231 -157.80117
Hartree 32154.27319-26874.50486 31169.72370 49.72347 -56.26517 -99.89272
E(xc) -1327.78542 -1329.45684 -1327.27236 0.03770 0.03956 -0.21787
Local -64138.23512 55735.69900-62534.48988 -114.75088 114.00843 232.52829
n-local 898.37316 907.51416 907.94642 -1.52432 0.01545 -0.03731
augment -27.45408 -17.25661 -25.04569 0.39163 0.21433 5.46815
Kinetic 4551.69284 4555.30239 4512.85691 10.39756 -1.16451 18.59684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4008205 -18.3904218 -20.0662059 -0.1618024 -0.4142166 -1.3557984
in kB -2.5905994 -14.0090361 -15.2855767 -0.1232542 -0.3155324 -1.0327892
external PRESSURE = -10.6284041 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
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 -.109E+03 -.352E+02 -.527E+01 0.822E+00 0.466E+01 0.363E-04 0.547E-04 -.147E-05
-.421E+02 -.116E+03 0.182E+02 0.481E+02 0.122E+03 -.181E+02 -.601E+01 -.552E+01 -.139E+00 -.220E-04 -.547E-04 0.129E-04
0.382E+02 -.819E+02 0.299E+02 -.434E+02 0.829E+02 -.343E+02 0.517E+01 -.925E+00 0.439E+01 0.331E-04 -.310E-04 0.281E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.814E+00 -.467E+01 0.318E-04 0.550E-04 0.317E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.840E+00 0.470E+01 0.742E-04 -.226E-04 -.802E-04
0.350E+02 -.845E+02 -.330E+02 -.401E+02 0.854E+02 0.375E+02 0.506E+01 -.905E+00 -.444E+01 -.529E-04 -.296E-04 0.437E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.529E+01 0.838E+00 -.470E+01 0.531E-04 -.269E-04 0.292E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 0.409E-04 0.513E-04 -.822E-05
0.101E+02 -.141E+03 -.820E+01 -.106E+02 0.148E+03 0.861E+01 0.500E+00 -.665E+01 -.405E+00 0.124E-04 -.173E-03 -.488E-05
0.950E+01 -.489E+03 -.870E+01 -.929E+01 0.486E+03 0.855E+01 -.264E+00 0.311E+01 0.148E+00 -.127E-04 -.279E-03 0.172E-04
-.206E+03 -.747E+03 -.502E+02 0.247E+03 0.760E+03 0.433E+02 -.409E+02 -.131E+02 0.691E+01 -.571E-04 -.309E-03 -.103E-03
-.544E+02 -.772E+03 0.321E+03 0.654E+02 0.791E+03 -.364E+03 -.110E+02 -.186E+02 0.426E+02 -.146E-04 -.358E-03 0.311E-03
0.504E+02 -.779E+03 -.322E+03 -.600E+02 0.798E+03 0.365E+03 0.965E+01 -.182E+02 -.431E+02 0.452E-04 -.247E-03 -.404E-03
0.202E+03 -.745E+03 0.572E+02 -.243E+03 0.757E+03 -.523E+02 0.409E+02 -.125E+02 -.490E+01 0.433E-04 -.291E-03 0.111E-03
0.193E+03 -.696E+03 -.191E+03 -.205E+03 0.702E+03 0.203E+03 0.120E+02 -.567E+01 -.114E+02 0.347E-03 0.248E-03 -.105E-03
-.205E+03 -.676E+03 0.210E+03 0.217E+03 0.678E+03 -.221E+03 -.122E+02 -.283E+01 0.115E+02 0.817E-04 0.254E-03 0.848E-06
-----------------------------------------------------------------------------------------------
-.750E+02 0.712E+00 0.324E+00 0.000E+00 -.909E-12 0.284E-13 0.750E+02 -.742E+00 -.332E+00 0.103E-02 0.277E-03 -.187E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49808 7.76869 0.68725 0.002952 -0.001926 0.005810
6.49837 9.75322 4.82057 -0.003736 -0.005829 -0.007560
0.74944 7.76914 2.09529 -0.003407 -0.003109 -0.007657
0.74982 9.70108 3.44750 -0.001436 -0.016023 0.006606
6.54050 13.69284 4.71579 -0.005248 -0.013487 -0.022028
0.78811 13.60188 3.34421 0.014461 0.004032 0.025195
6.51386 11.60471 0.70110 -0.009194 -0.018069 0.006182
6.47070 5.79683 4.79009 0.003907 0.002152 -0.001940
0.75819 11.60412 2.09270 0.017731 -0.002100 0.001002
0.72356 5.78003 3.40563 0.003077 0.005510 0.000517
2.64150 16.63897 5.65023 -0.002915 -0.025297 -0.123325
6.49773 7.78449 6.11490 0.006125 -0.000942 0.006488
6.50741 9.70486 10.17712 0.004550 -0.019110 -0.011661
0.75194 7.78793 7.51209 -0.003625 -0.006616 -0.009366
0.75835 9.76021 8.80051 0.003129 -0.006512 0.016706
6.51540 13.59828 10.28511 0.005685 -0.003289 -0.027517
0.75804 13.69408 8.91563 0.000524 -0.108384 0.065397
6.51103 11.74775 6.10268 0.000401 0.003650 0.018980
6.47033 5.77780 10.21590 0.005808 0.011201 0.000928
0.75590 11.75288 7.51334 0.002000 0.019512 0.005284
0.72334 5.79744 8.83141 0.002224 0.001840 0.004706
2.66484 7.76616 0.68823 0.001003 -0.001998 0.008575
2.66907 9.74832 4.81600 0.001493 -0.001305 -0.012311
4.58143 7.76658 2.09336 0.003098 0.001748 -0.008248
4.58578 9.69967 3.44286 0.006193 -0.010418 0.001286
2.72178 13.64709 4.69074 0.006228 -0.067479 -0.032003
4.64107 13.59670 3.32863 -0.023458 0.008896 0.021682
2.67193 11.59484 0.71397 0.008008 0.007325 -0.011396
2.64036 5.79568 4.78952 0.000203 -0.001664 -0.002788
4.60001 11.59931 2.08019 -0.009958 0.006462 0.015661
4.55558 5.77825 3.40391 0.001917 0.004124 -0.000448
2.66730 7.78295 6.11373 0.001399 -0.009594 0.008752
2.67046 9.70139 10.17990 -0.001053 -0.006617 -0.007999
4.58244 7.78547 7.51330 0.000709 -0.002499 -0.008799
4.58881 9.75398 8.80752 -0.001146 -0.001107 0.012835
2.66558 13.58721 10.29990 -0.011056 -0.008885 -0.019549
4.57840 13.64136 8.94027 -0.015451 -0.039903 0.031987
2.67452 11.73194 6.11089 -0.000719 0.029198 0.004362
2.63792 5.77648 10.21715 0.000814 0.003318 0.000567
4.59412 11.73657 7.50811 0.001660 0.011590 -0.008592
4.55420 5.79674 8.83269 -0.000566 -0.002888 0.003985
4.62060 16.65795 8.03471 0.072027 -0.050900 0.074283
2.77298 15.01790 5.61298 0.011464 0.071455 0.029492
0.85232 14.93158 2.30968 -0.008459 -0.000644 -0.008165
2.55705 4.50044 5.86887 0.001089 -0.004312 0.004985
0.63951 4.47213 2.34099 0.002159 -0.000008 -0.003196
2.76616 14.90746 0.50131 0.007457 0.009318 0.013201
0.85367 15.10067 8.05020 -0.216425 0.286511 -0.063797
2.55496 4.46885 0.44479 0.003124 -0.001326 0.001517
0.64105 4.50513 7.74814 0.001215 -0.000630 -0.004563
6.46081 15.08632 5.61050 -0.050258 -0.035158 -0.000953
4.70250 14.91654 2.28570 0.000319 -0.004866 -0.007897
6.38773 4.50243 5.87058 0.002040 -0.001345 0.003909
4.47188 4.46914 2.34045 0.003163 0.003163 -0.001115
6.60418 14.92752 0.47970 0.000351 0.003606 0.005954
4.53624 15.03398 8.05368 -0.019097 0.070308 -0.024879
6.38799 4.47089 0.44437 0.002562 0.001789 0.000981
4.47217 4.50499 7.74900 0.001367 -0.004127 -0.003697
0.08830 15.02148 1.65556 0.000681 0.008525 0.003725
7.14871 4.41946 6.52257 0.000868 -0.000106 -0.001393
1.39800 4.38423 1.68848 0.000373 0.002437 0.002543
2.00296 15.02476 1.15125 -0.000453 -0.006157 -0.004725
0.10510 15.73965 8.03013 0.187386 -0.179795 0.005719
7.14610 4.38570 1.09781 -0.000227 0.001418 -0.002332
1.40224 4.42035 7.09679 0.001166 0.001502 0.001509
7.19949 15.72724 5.60845 0.039522 0.043635 -0.005751
3.92660 15.01730 1.64574 0.007262 0.003665 0.008568
3.31748 4.41686 6.52121 0.001485 0.001609 -0.000566
5.23015 4.38272 1.68754 -0.001115 0.001646 0.002541
5.83774 15.02674 1.13300 -0.003733 0.011077 0.005852
3.31358 4.38257 1.09742 -0.000322 0.001392 -0.002691
5.23348 4.42167 7.09747 0.000725 -0.000291 0.001161
3.50213 18.35269 6.94225 -0.006057 -0.040808 0.003545
3.58224 17.31393 6.87812 -0.053981 0.111766 0.000025
6.18056 17.02022 7.81232 -0.044495 -0.003658 0.007134
2.99950 17.23064 4.20800 0.000341 -0.039213 0.086958
4.30751 17.24386 9.48906 0.005748 -0.034929 -0.056278
1.06653 16.97300 5.80594 0.008942 0.005788 0.005878
3.25910 20.09921 7.20479 0.017267 -0.016938 -0.020499
4.44356 20.16446 6.09530 0.012187 0.049088 -0.007285
-----------------------------------------------------------------------------------
total drift: -0.017886 -0.029351 -0.009080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4240146372 eV
energy without entropy= -444.4034950851 energy(sigma->0) = -444.41717479
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.627 0.953 0.482 2.063
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 0.924 0.061 1.708
16 0.709 0.930 0.151 1.791
17 0.705 0.926 0.164 1.795
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 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.788
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.726
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 0.925 0.061 1.708
36 0.710 0.930 0.152 1.791
37 0.704 0.920 0.166 1.790
38 0.724 0.921 0.056 1.701
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 0.627 0.954 0.484 2.065
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.749 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.22
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 768.146
User time (sec): 765.866
System time (sec): 2.280
Elapsed time (sec): 768.401
Maximum memory used (kb): 1591860.
Average memory used (kb): N/A
Minor page faults: 175352
Major page faults: 0
Voluntary context switches: 10190