iterations/neb0_image02_iter14_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 11:09:04
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 2.35 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 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.344 0.658 0.523- 76 1.59 78 1.62 43 1.65 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36
17 0.098 0.540 0.824- 48 1.70 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.562- 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 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.66 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.59 75 1.61 56 1.63 74 1.67
43 0.359 0.593 0.520- 11 1.65 26 1.66
44 0.112 0.589 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 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 0.115 0.598 0.747- 63 0.94 17 1.70
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.63 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 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 0.027 0.623 0.734- 48 0.94
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 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 0.456 0.726 0.640- 74 1.05
74 0.468 0.685 0.635- 73 1.05 42 1.67 11 1.68
75 0.805 0.673 0.721- 42 1.61
76 0.377 0.680 0.388- 11 1.59
77 0.559 0.681 0.876- 42 1.59
78 0.138 0.669 0.545- 11 1.62
79 0.427 0.793 0.664- 80 1.70
80 0.572 0.778 0.551- 79 1.70
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)
0.848049900 0.306856100 0.063201380
0.848392790 0.385073500 0.444712200
0.097903390 0.306834220 0.193134420
0.098250480 0.383024590 0.317944160
0.854850410 0.540961560 0.435329690
0.103278550 0.537196540 0.307857050
0.848792810 0.458111110 0.065314450
0.844414630 0.229030570 0.442063520
0.099092400 0.458188410 0.192985590
0.094425370 0.228362700 0.314139560
0.344425520 0.658148830 0.522937030
0.848097030 0.307474440 0.564303770
0.849137530 0.383303120 0.939036860
0.098089910 0.307729010 0.693494250
0.099180930 0.385739470 0.812041560
0.849361020 0.536740980 0.949470470
0.097966200 0.539950990 0.824281050
0.849945850 0.463930840 0.562382790
0.844447680 0.228280850 0.942774190
0.099012420 0.464223450 0.692634240
0.094459960 0.229122800 0.814950810
0.347880490 0.306826630 0.063254400
0.348696920 0.384741900 0.444283280
0.597968590 0.306806580 0.192941420
0.598799130 0.383003340 0.317663330
0.354513290 0.539138280 0.433364500
0.605633900 0.537653760 0.307943720
0.349614720 0.458017360 0.066034910
0.344522500 0.228881180 0.441996900
0.599903040 0.458466150 0.193783800
0.594482920 0.228327710 0.313949490
0.347992980 0.307276920 0.564320860
0.348906110 0.383300460 0.939291520
0.598073180 0.307599530 0.693374050
0.599035960 0.385441590 0.812387430
0.348563250 0.536557400 0.950508900
0.597494010 0.539555590 0.823634910
0.349551170 0.463185490 0.563193560
0.344321720 0.228258070 0.942851710
0.599888290 0.463818410 0.692423170
0.594385130 0.229051000 0.815015880
0.602018330 0.659272730 0.740856240
0.359125830 0.593259150 0.519999000
0.111749630 0.589484760 0.212288480
0.333530500 0.177697720 0.541408670
0.083350570 0.176710950 0.216026810
0.361130190 0.588679930 0.046092970
0.115065890 0.597823950 0.746551200
0.333380750 0.176659570 0.041104430
0.083588450 0.178191410 0.714820340
0.846802540 0.595212970 0.520734800
0.614223110 0.589110120 0.210137900
0.833486280 0.177921940 0.541680120
0.583592900 0.176657060 0.215879500
0.862242290 0.589203370 0.044185230
0.591813670 0.594869950 0.742283180
0.833596480 0.176699870 0.041077030
0.583471370 0.178111670 0.714924230
0.011964100 0.593290310 0.151989670
0.932748460 0.174641500 0.601870810
0.182357760 0.173209690 0.155876180
0.261490770 0.593316440 0.106244490
0.027430080 0.623245510 0.734344300
0.932476930 0.173295670 0.101395240
0.182941080 0.174769200 0.654772480
0.942199790 0.621042710 0.521151690
0.512872600 0.593267580 0.151010550
0.432666390 0.174403050 0.601666510
0.682501330 0.173197000 0.155611500
0.762261420 0.593281500 0.104741360
0.432409090 0.173191130 0.101261340
0.682802060 0.174780760 0.654812210
0.456445010 0.726237870 0.640138150
0.467623770 0.684886910 0.635003280
0.805294160 0.673244730 0.721335210
0.377216830 0.679975230 0.387839740
0.558874310 0.680830180 0.875505550
0.138464890 0.669384300 0.545294720
0.427475200 0.792786030 0.664495420
0.571555770 0.778398470 0.550633970
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)
0.84804990 0.30685610 0.06320138
0.84839279 0.38507350 0.44471220
0.09790339 0.30683422 0.19313442
0.09825048 0.38302459 0.31794416
0.85485041 0.54096156 0.43532969
0.10327855 0.53719654 0.30785705
0.84879281 0.45811111 0.06531445
0.84441463 0.22903057 0.44206352
0.09909240 0.45818841 0.19298559
0.09442537 0.22836270 0.31413956
0.34442552 0.65814883 0.52293703
0.84809703 0.30747444 0.56430377
0.84913753 0.38330312 0.93903686
0.09808991 0.30772901 0.69349425
0.09918093 0.38573947 0.81204156
0.84936102 0.53674098 0.94947047
0.09796620 0.53995099 0.82428105
0.84994585 0.46393084 0.56238279
0.84444768 0.22828085 0.94277419
0.09901242 0.46422345 0.69263424
0.09445996 0.22912280 0.81495081
0.34788049 0.30682663 0.06325440
0.34869692 0.38474190 0.44428328
0.59796859 0.30680658 0.19294142
0.59879913 0.38300334 0.31766333
0.35451329 0.53913828 0.43336450
0.60563390 0.53765376 0.30794372
0.34961472 0.45801736 0.06603491
0.34452250 0.22888118 0.44199690
0.59990304 0.45846615 0.19378380
0.59448292 0.22832771 0.31394949
0.34799298 0.30727692 0.56432086
0.34890611 0.38330046 0.93929152
0.59807318 0.30759953 0.69337405
0.59903596 0.38544159 0.81238743
0.34856325 0.53655740 0.95050890
0.59749401 0.53955559 0.82363491
0.34955117 0.46318549 0.56319356
0.34432172 0.22825807 0.94285171
0.59988829 0.46381841 0.69242317
0.59438513 0.22905100 0.81501588
0.60201833 0.65927273 0.74085624
0.35912583 0.59325915 0.51999900
0.11174963 0.58948476 0.21228848
0.33353050 0.17769772 0.54140867
0.08335057 0.17671095 0.21602681
0.36113019 0.58867993 0.04609297
0.11506589 0.59782395 0.74655120
0.33338075 0.17665957 0.04110443
0.08358845 0.17819141 0.71482034
0.84680254 0.59521297 0.52073480
0.61422311 0.58911012 0.21013790
0.83348628 0.17792194 0.54168012
0.58359290 0.17665706 0.21587950
0.86224229 0.58920337 0.04418523
0.59181367 0.59486995 0.74228318
0.83359648 0.17669987 0.04107703
0.58347137 0.17811167 0.71492423
0.01196410 0.59329031 0.15198967
0.93274846 0.17464150 0.60187081
0.18235776 0.17320969 0.15587618
0.26149077 0.59331644 0.10624449
0.02743008 0.62324551 0.73434430
0.93247693 0.17329567 0.10139524
0.18294108 0.17476920 0.65477248
0.94219979 0.62104271 0.52115169
0.51287260 0.59326758 0.15101055
0.43266639 0.17440305 0.60166651
0.68250133 0.17319700 0.15561150
0.76226142 0.59328150 0.10474136
0.43240909 0.17319113 0.10126134
0.68280206 0.17478076 0.65481221
0.45644501 0.72623787 0.64013815
0.46762377 0.68488691 0.63500328
0.80529416 0.67324473 0.72133521
0.37721683 0.67997523 0.38783974
0.55887431 0.68083018 0.87550555
0.13846489 0.66938430 0.54529472
0.42747520 0.79278603 0.66449542
0.57155577 0.77839847 0.55063397
position of ions in cartesian coordinates (Angst):
6.49869119 7.77149896 0.68492979
6.50131879 9.75244848 4.81946174
0.75024347 7.77094482 2.09304792
0.75290325 9.70055737 3.44564353
6.55080418 13.70050066 4.71778104
0.79143386 13.60514701 3.33632689
6.50438418 11.60221359 0.70782968
6.47083375 5.80047402 4.79075730
0.75935497 11.60417131 2.09143502
0.72359105 5.78355941 3.40441209
2.63936720 16.66840890 5.66720456
6.49905235 7.78715916 6.11550667
6.50702581 9.70761148 10.17658660
0.75167279 7.79360645 7.51557750
0.76003338 9.76931497 8.80030552
6.50873843 13.59360941 10.28965835
0.75072479 13.67490676 8.93294805
6.51322004 11.74960524 6.09468851
6.47108702 5.78148646 10.21708902
0.75874208 11.75701594 7.50625734
0.72385612 5.80280986 8.83183382
2.66584298 7.77075260 0.68550438
2.67209937 9.74405031 4.81481342
4.58229310 7.77024481 2.09095633
4.58865761 9.70001919 3.44260010
2.71667079 13.65432391 4.69648376
4.64103314 13.61672666 3.33726616
2.67913256 11.59983926 0.71563749
2.64011037 5.79669054 4.79003532
4.59711699 11.61120541 2.10008542
4.55558206 5.78267325 3.40235225
2.66670501 7.78215673 6.11569188
2.67370241 9.70754411 10.17934642
4.58309459 7.79032722 7.51427486
4.59047247 9.76177080 8.80405380
2.67107504 13.58896002 10.30091208
4.57865635 13.66489278 8.92594566
2.67864557 11.73072836 6.10347504
2.63857177 5.78090953 10.21792912
4.59700396 11.74675782 7.50396992
4.55483269 5.80099144 8.83253900
4.61332666 16.69687301 8.02885170
2.75201715 15.02499988 5.63536436
0.85634859 14.92940893 2.30062545
2.55587757 4.50040800 5.86738652
0.63872375 4.47541686 2.34113871
2.76737676 14.90902564 0.49952150
0.88176142 15.14060892 8.09056946
2.55473003 4.47411560 0.44545940
0.64054665 4.51291129 7.74669388
6.48913254 15.07448272 5.64333842
4.70685311 14.91992072 2.27731906
6.38708871 4.50608664 5.87032830
4.47213075 4.47405203 2.33954227
6.60744889 14.92228239 0.47884683
4.53512733 15.06579533 8.04431582
6.38793319 4.47513625 0.44516245
4.47119946 4.51089178 7.74781976
0.09168209 15.02578905 1.64715157
7.14774472 4.42300556 6.52263045
1.39742575 4.38674325 1.68927069
2.00382992 15.02645082 1.15139916
0.21019945 15.78444044 7.95828011
7.14566396 4.38892080 1.09884658
1.40189579 4.42623971 7.09593961
7.22017121 15.72865188 5.64785636
3.93019402 15.02521338 1.63654059
3.31556581 4.41696652 6.52041640
5.23007594 4.38642186 1.68640228
5.84128549 15.02556593 1.13510935
3.31359410 4.38627320 1.09739547
5.23238047 4.42653248 7.09637017
3.49778376 18.39284554 6.93734357
3.58344771 17.34558286 6.88169565
6.17104968 17.05073068 7.81729722
2.89065029 17.22118867 4.20312010
4.28270972 17.24284130 9.48808128
1.06107030 16.95296066 5.90950066
3.27578521 20.07825755 7.20130964
4.37988902 19.71387533 5.96736350
--------------------------------------------------------------------------------------------------------
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 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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 2362
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089161E+04 (-0.1160767E+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 = 22032.95100396
-Hartree energ DENC = -36216.18809926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72076935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01515105
eigenvalues EBANDS = -537.42505964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.16111835 eV
energy without entropy = 2089.14596730 energy(sigma->0) = 2089.15606800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230791E+04 (-0.2143094E+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 = 22032.95100396
-Hartree energ DENC = -36216.18809926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72076935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00665305
eigenvalues EBANDS = -2768.20779680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.63011681 eV
energy without entropy = -141.63676987 energy(sigma->0) = -141.63233450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3212695E+03 (-0.3163043E+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 = 22032.95100396
-Hartree energ DENC = -36216.18809926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72076935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02701045
eigenvalues EBANDS = -3089.44359867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.89958219 eV
energy without entropy = -462.87257174 energy(sigma->0) = -462.89057870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1330442E+02 (-0.1324984E+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 = 22032.95100396
-Hartree energ DENC = -36216.18809926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72076935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03070934
eigenvalues EBANDS = -3102.74431690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.20399930 eV
energy without entropy = -476.17328996 energy(sigma->0) = -476.19376285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2132
total energy-change (2. order) :-0.4628297E+00 (-0.4625317E+00)
number of electron 325.9999722 magnetization
augmentation part 12.3536520 magnetization
Broyden mixing:
rms(total) = 0.43330E+01 rms(broyden)= 0.43299E+01
rms(prec ) = 0.45378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36216.18809926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72076935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03064993
eigenvalues EBANDS = -3103.20720596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.66682896 eV
energy without entropy = -476.63617903 energy(sigma->0) = -476.65661231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2148837E+02 (-0.1495424E+02)
number of electron 325.9999770 magnetization
augmentation part 7.8863746 magnetization
Broyden mixing:
rms(total) = 0.40802E+01 rms(broyden)= 0.40783E+01
rms(prec ) = 0.44786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5435
0.5435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36604.19640543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99875480
PAW double counting = 19947.52165974 -19279.11596162
entropy T*S EENTRO = 0.01836940
eigenvalues EBANDS = -2714.23774916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.17845411 eV
energy without entropy = -455.19682351 energy(sigma->0) = -455.18457724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2275442E+01 (-0.4301149E+01)
number of electron 325.9999763 magnetization
augmentation part 9.6222028 magnetization
Broyden mixing:
rms(total) = 0.21991E+01 rms(broyden)= 0.21966E+01
rms(prec ) = 0.23397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
1.1591 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36643.48544706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42241027
PAW double counting = 23591.76759657 -22921.32971158
entropy T*S EENTRO = -0.02160292
eigenvalues EBANDS = -2673.08913531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.90301187 eV
energy without entropy = -452.88140895 energy(sigma->0) = -452.89581090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6942809E+01 (-0.9629035E+00)
number of electron 325.9999764 magnetization
augmentation part 9.6662783 magnetization
Broyden mixing:
rms(total) = 0.13159E+01 rms(broyden)= 0.13157E+01
rms(prec ) = 0.14576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
0.4058 0.9465 2.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36689.83542303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26995759
PAW double counting = 29065.65485818 -28396.18737688
entropy T*S EENTRO = -0.01862820
eigenvalues EBANDS = -2623.67646831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96020249 eV
energy without entropy = -445.94157429 energy(sigma->0) = -445.95399309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2036960E+01 (-0.2889135E+01)
number of electron 325.9999796 magnetization
augmentation part 8.2386254 magnetization
Broyden mixing:
rms(total) = 0.19431E+01 rms(broyden)= 0.19376E+01
rms(prec ) = 0.21668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
1.9316 0.9952 0.3576 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36714.75046971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87307081
PAW double counting = 34940.76453018 -34272.53555711
entropy T*S EENTRO = -0.08465978
eigenvalues EBANDS = -2606.09695507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.99716251 eV
energy without entropy = -447.91250274 energy(sigma->0) = -447.96894259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2168876E+01 (-0.1664022E+01)
number of electron 325.9999799 magnetization
augmentation part 8.8495855 magnetization
Broyden mixing:
rms(total) = 0.10304E+01 rms(broyden)= 0.10268E+01
rms(prec ) = 0.10729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
1.9467 0.9843 0.3807 0.2677 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36720.78742626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12420978
PAW double counting = 34715.10336105 -34046.35047987
entropy T*S EENTRO = 0.00401495
eigenvalues EBANDS = -2597.75484425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82828644 eV
energy without entropy = -445.83230139 energy(sigma->0) = -445.82962475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1269155E+00 (-0.2778421E-01)
number of electron 325.9999798 magnetization
augmentation part 8.8934706 magnetization
Broyden mixing:
rms(total) = 0.98234E+00 rms(broyden)= 0.98220E+00
rms(prec ) = 0.10275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
1.9260 0.9262 0.6556 0.6556 0.3986 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36720.20898733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.26883369
PAW double counting = 34735.63513349 -34066.84817902
entropy T*S EENTRO = 0.00671403
eigenvalues EBANDS = -2598.38776394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70137093 eV
energy without entropy = -445.70808496 energy(sigma->0) = -445.70360894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1963915E+00 (-0.1213614E-01)
number of electron 325.9999799 magnetization
augmentation part 8.8797422 magnetization
Broyden mixing:
rms(total) = 0.85132E+00 rms(broyden)= 0.85128E+00
rms(prec ) = 0.89065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
1.9229 1.9229 1.2626 1.2626 0.4781 0.4781 0.4675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36723.48591303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70421938
PAW double counting = 34463.28153410 -33794.54148951
entropy T*S EENTRO = 0.03816313
eigenvalues EBANDS = -2595.33437161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50497938 eV
energy without entropy = -445.54314251 energy(sigma->0) = -445.51770042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2525085E+01 (-0.1632983E+01)
number of electron 325.9999790 magnetization
augmentation part 7.6829349 magnetization
Broyden mixing:
rms(total) = 0.27611E+01 rms(broyden)= 0.27581E+01
rms(prec ) = 0.31778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.4341 2.4341 1.0488 1.0488 0.4958 0.4958 0.4557 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36714.65058357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46009237
PAW double counting = 33771.19800793 -33102.38105243
entropy T*S EENTRO = -0.02092129
eigenvalues EBANDS = -2608.46848537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.03006420 eV
energy without entropy = -448.00914291 energy(sigma->0) = -448.02309044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2844519E+01 (-0.1628020E+01)
number of electron 325.9999797 magnetization
augmentation part 8.7333368 magnetization
Broyden mixing:
rms(total) = 0.74772E+00 rms(broyden)= 0.74152E+00
rms(prec ) = 0.81538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
2.3760 2.3760 0.8895 0.8895 0.6324 0.6324 0.4503 0.4503 0.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36715.99926147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20197655
PAW double counting = 33547.28286767 -32878.16594493
entropy T*S EENTRO = -0.01117890
eigenvalues EBANDS = -2604.32688204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18554496 eV
energy without entropy = -445.17436606 energy(sigma->0) = -445.18181866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.4517485E+00 (-0.5505945E-01)
number of electron 325.9999797 magnetization
augmentation part 8.8758454 magnetization
Broyden mixing:
rms(total) = 0.46364E+00 rms(broyden)= 0.46253E+00
rms(prec ) = 0.51074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
2.2227 2.2227 0.7752 0.7752 0.8968 0.8968 0.4663 0.4663 0.4451 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36717.18483433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59653016
PAW double counting = 33706.77633467 -33037.42507266
entropy T*S EENTRO = 0.02101500
eigenvalues EBANDS = -2602.35064751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73379649 eV
energy without entropy = -444.75481149 energy(sigma->0) = -444.74080149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2217240E+00 (-0.9173074E-02)
number of electron 325.9999797 magnetization
augmentation part 8.9070159 magnetization
Broyden mixing:
rms(total) = 0.41594E+00 rms(broyden)= 0.41589E+00
rms(prec ) = 0.47125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
2.4833 1.4446 0.9919 0.9919 1.1327 1.1327 0.5665 0.5665 0.4711 0.4711
0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36720.32433748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38116739
PAW double counting = 33898.62442553 -33229.21484306
entropy T*S EENTRO = 0.01943553
eigenvalues EBANDS = -2598.83079857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51207250 eV
energy without entropy = -444.53150803 energy(sigma->0) = -444.51855101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1826594E+00 (-0.4731962E-01)
number of electron 325.9999790 magnetization
augmentation part 9.0896083 magnetization
Broyden mixing:
rms(total) = 0.34123E+00 rms(broyden)= 0.33936E+00
rms(prec ) = 0.34722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
2.4703 1.3225 1.3225 1.1485 0.8950 0.8950 0.9558 0.5276 0.5276 0.4623
0.4623 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36727.69088783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41879015
PAW double counting = 34146.30598348 -33476.87548146
entropy T*S EENTRO = -0.01819267
eigenvalues EBANDS = -2591.30250288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32941305 eV
energy without entropy = -444.31122038 energy(sigma->0) = -444.32334883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.9652404E-01 (-0.7952596E-02)
number of electron 325.9999792 magnetization
augmentation part 9.0689668 magnetization
Broyden mixing:
rms(total) = 0.17117E+00 rms(broyden)= 0.17112E+00
rms(prec ) = 0.18542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9871
2.4052 1.6231 1.6231 1.6975 0.8279 0.8279 0.8612 0.8612 0.5168 0.5168
0.4565 0.4565 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36731.87231654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40496197
PAW double counting = 34535.73158266 -33866.29150880
entropy T*S EENTRO = -0.02258520
eigenvalues EBANDS = -2587.01590126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23288901 eV
energy without entropy = -444.21030381 energy(sigma->0) = -444.22536061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2377064E-01 (-0.4229450E-02)
number of electron 325.9999791 magnetization
augmentation part 9.1018776 magnetization
Broyden mixing:
rms(total) = 0.97732E-01 rms(broyden)= 0.97629E-01
rms(prec ) = 0.10742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
2.3607 1.8064 1.8064 1.7791 0.8804 0.8804 1.0445 0.7446 0.7446 0.5215
0.5215 0.4584 0.4584 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36734.42359322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32252017
PAW double counting = 34666.93227004 -33997.43688320
entropy T*S EENTRO = -0.01928984
eigenvalues EBANDS = -2584.41702049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20911837 eV
energy without entropy = -444.18982853 energy(sigma->0) = -444.20268842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8590488E-02 (-0.1353899E-02)
number of electron 325.9999791 magnetization
augmentation part 9.1285262 magnetization
Broyden mixing:
rms(total) = 0.52455E-01 rms(broyden)= 0.52350E-01
rms(prec ) = 0.60267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
1.9847 1.9847 2.4485 2.1142 0.8757 0.8757 1.0520 1.0520 0.8433 0.8433
0.5204 0.5204 0.4575 0.4575 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36736.32679779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26977510
PAW double counting = 34755.75530910 -34086.23113308
entropy T*S EENTRO = -0.01854412
eigenvalues EBANDS = -2582.48201525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20052788 eV
energy without entropy = -444.18198376 energy(sigma->0) = -444.19434650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1308682E-01 (-0.3227369E-02)
number of electron 325.9999793 magnetization
augmentation part 9.0906179 magnetization
Broyden mixing:
rms(total) = 0.12225E+00 rms(broyden)= 0.12196E+00
rms(prec ) = 0.14135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
2.5759 2.3366 1.9186 1.9186 1.2253 1.2253 0.8828 0.8828 0.9282 0.7430
0.7430 0.5174 0.5174 0.4588 0.4588 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36737.54395837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32661399
PAW double counting = 34802.98932178 -34133.46782246
entropy T*S EENTRO = -0.02386971
eigenvalues EBANDS = -2581.32677809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21361469 eV
energy without entropy = -444.18974499 energy(sigma->0) = -444.20565812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1485420E-01 (-0.3103402E-02)
number of electron 325.9999791 magnetization
augmentation part 9.1243483 magnetization
Broyden mixing:
rms(total) = 0.58878E-01 rms(broyden)= 0.58570E-01
rms(prec ) = 0.67535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
2.4019 2.4019 1.8376 1.8376 1.1813 1.1813 0.8894 0.8894 1.0193 1.0193
0.6597 0.6597 0.5201 0.5201 0.4586 0.4586 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36740.27327307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33633718
PAW double counting = 34860.42353849 -34190.89962618
entropy T*S EENTRO = -0.01898900
eigenvalues EBANDS = -2578.59962608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19876050 eV
energy without entropy = -444.17977150 energy(sigma->0) = -444.19243083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7534880E-05 (-0.2854376E-03)
number of electron 325.9999789 magnetization
augmentation part 9.1587978 magnetization
Broyden mixing:
rms(total) = 0.27593E-01 rms(broyden)= 0.26424E-01
rms(prec ) = 0.27424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.4165 2.4165 1.8377 1.8377 1.1755 1.1755 0.8898 0.8898 1.0225 1.0225
0.6660 0.6660 0.5201 0.5201 0.4585 0.4585 0.1583 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36741.19984536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30633159
PAW double counting = 34880.29565281 -34210.75769331
entropy T*S EENTRO = -0.02242392
eigenvalues EBANDS = -2577.65365293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19875296 eV
energy without entropy = -444.17632904 energy(sigma->0) = -444.19127832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1196705E-02 (-0.1079206E-03)
number of electron 325.9999789 magnetization
augmentation part 9.1615968 magnetization
Broyden mixing:
rms(total) = 0.25692E-01 rms(broyden)= 0.25657E-01
rms(prec ) = 0.26673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9781
2.4394 2.4394 1.8372 1.8372 0.8898 0.8898 1.1534 1.1534 1.0323 1.0323
0.6615 0.6615 0.5199 0.5199 0.4586 0.4586 0.1583 0.2962 0.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36741.23203880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30573670
PAW double counting = 34880.40514611 -34210.86706708
entropy T*S EENTRO = -0.02215966
eigenvalues EBANDS = -2577.62244510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19994967 eV
energy without entropy = -444.17779001 energy(sigma->0) = -444.19256312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.3141644E-03 (-0.2723101E-05)
number of electron 325.9999789 magnetization
augmentation part 9.1596412 magnetization
Broyden mixing:
rms(total) = 0.23953E-01 rms(broyden)= 0.23952E-01
rms(prec ) = 0.25055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
2.4320 2.4320 1.8357 1.8357 1.1357 1.1357 0.8891 0.8891 1.0415 1.0415
0.4900 0.4900 0.6434 0.6434 0.5210 0.5210 0.4585 0.4585 0.1583 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36741.24135374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30727488
PAW double counting = 34881.85952580 -34212.32252360
entropy T*S EENTRO = -0.02161042
eigenvalues EBANDS = -2577.61382659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19963550 eV
energy without entropy = -444.17802508 energy(sigma->0) = -444.19243203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9170376E-03 (-0.1983569E-04)
number of electron 325.9999790 magnetization
augmentation part 9.1495156 magnetization
Broyden mixing:
rms(total) = 0.24693E-01 rms(broyden)= 0.24615E-01
rms(prec ) = 0.27721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.7132 2.7132 1.8676 1.8676 1.9874 1.9874 1.0683 1.0683 0.8922 0.8922
0.7412 0.7412 0.7378 0.7378 0.5199 0.5199 0.4585 0.4585 0.1583 0.4605
0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36741.69803992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32443260
PAW double counting = 34886.59636064 -34217.06365032
entropy T*S EENTRO = -0.01967508
eigenvalues EBANDS = -2577.17285863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20055254 eV
energy without entropy = -444.18087746 energy(sigma->0) = -444.19399418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1531434E-02 (-0.1041972E-03)
number of electron 325.9999790 magnetization
augmentation part 9.1482097 magnetization
Broyden mixing:
rms(total) = 0.15820E-01 rms(broyden)= 0.15809E-01
rms(prec ) = 0.17723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
2.5836 2.5836 1.8658 1.8658 2.1031 2.1031 1.1114 1.1114 0.8928 0.8928
0.7766 0.7766 0.6527 0.6295 0.6295 0.5206 0.5206 0.4584 0.4584 0.1583
0.4606 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36743.56451058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35149053
PAW double counting = 34896.19594448 -34226.66789340
entropy T*S EENTRO = -0.02041263
eigenvalues EBANDS = -2575.32958054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20208398 eV
energy without entropy = -444.18167135 energy(sigma->0) = -444.19527977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1383733E-03 (-0.2752256E-04)
number of electron 325.9999790 magnetization
augmentation part 9.1483259 magnetization
Broyden mixing:
rms(total) = 0.13145E-01 rms(broyden)= 0.13143E-01
rms(prec ) = 0.14905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
2.3713 2.3713 2.2768 2.2768 1.8700 1.8700 1.1028 1.1028 0.8941 0.8941
0.7668 0.7668 0.6227 0.6227 0.4585 0.4585 0.5198 0.5198 0.5696 0.5696
0.1583 0.4761 0.4761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36743.70983680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35454579
PAW double counting = 34889.04620078 -34219.51962005
entropy T*S EENTRO = -0.02046566
eigenvalues EBANDS = -2575.18592457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20222235 eV
energy without entropy = -444.18175668 energy(sigma->0) = -444.19540046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.8396459E-05 (-0.3254704E-05)
number of electron 325.9999790 magnetization
augmentation part 9.1483259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22032.95100396
-Hartree energ DENC = -36743.76366848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35089095
PAW double counting = 34883.81804970 -34214.29007746
entropy T*S EENTRO = -0.02095120
eigenvalues EBANDS = -2575.12933562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20221395 eV
energy without entropy = -444.18126275 energy(sigma->0) = -444.19523022
--------------------------------------------------------------------------------------------------------
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 -89.6713 2 -89.7121 3 -89.6717 4 -89.6810 5 -89.7940
6 -89.8119 7 -89.5368 8 -90.0167 9 -89.5448 10 -90.0086
11 -90.4799 12 -89.6464 13 -89.6848 14 -89.6509 15 -89.7258
16 -89.7823 17 -89.8119 18 -89.6508 19 -90.0057 20 -89.6644
21 -90.0152 22 -89.6699 23 -89.7206 24 -89.6720 25 -89.6773
26 -89.9180 27 -89.7865 28 -89.5181 29 -90.0185 30 -89.5263
31 -90.0106 32 -89.6493 33 -89.6847 34 -89.6513 35 -89.7281
36 -89.7517 37 -89.9139 38 -89.6803 39 -90.0053 40 -89.6841
41 -90.0156 42 -90.3552 43 -76.4303 44 -76.6532 45 -76.8045
46 -76.8090 47 -76.5627 48 -76.1572 49 -76.8076 50 -76.8063
51 -76.3201 52 -76.6119 53 -76.8023 54 -76.8071 55 -76.5982
56 -76.4398 57 -76.8078 58 -76.8026 59 -39.8544 60 -40.1106
61 -40.1439 62 -39.7719 63 -40.5746 64 -40.1397 65 -40.1152
66 -40.1585 67 -39.7660 68 -40.1167 69 -40.1397 70 -39.7478
71 -40.1420 72 -40.1104 73 -38.3045 74 -68.2598 75 -80.7134
76 -80.6610 77 -80.4870 78 -80.8389 79 -79.5233 80 -79.3202
E-fermi : -0.6712 XC(G=0): -5.5777 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.0578 2.00000
3 -24.6544 2.00000
4 -24.5004 2.00000
5 -23.4625 2.00000
6 -21.5466 2.00000
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22 -20.2608 2.00000
23 -16.3428 2.00000
24 -12.1920 2.00000
25 -11.5137 2.00000
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34 -10.1460 2.00000
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133 -3.3037 2.00000
134 -3.2724 2.00000
135 -3.2374 2.00000
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140 -2.4567 2.00000
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142 -2.2877 2.00000
143 -2.1604 2.00000
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145 -2.1443 2.00000
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149 -2.0683 2.00000
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156 -1.7771 2.00000
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160 -1.2779 2.00015
161 -1.0497 2.02228
162 -0.8106 1.91757
163 -0.6081 0.49418
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166 0.7991 -0.00000
167 0.8057 -0.00000
168 0.8711 -0.00000
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181 1.8623 -0.00000
182 1.8700 -0.00000
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184 2.2454 -0.00000
185 2.3131 -0.00000
186 2.3890 -0.00000
187 2.4076 -0.00000
188 2.4440 -0.00000
189 2.5630 -0.00000
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191 2.6291 -0.00000
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197 2.9844 -0.00000
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200 3.3294 -0.00000
201 3.3430 -0.00000
202 3.3534 -0.00000
203 3.3624 -0.00000
204 3.3908 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2008 2.00000
2 -25.0578 2.00000
3 -24.6539 2.00000
4 -24.4999 2.00000
5 -23.4620 2.00000
6 -21.3893 2.00000
7 -21.3874 2.00000
8 -21.3562 2.00000
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10 -21.2557 2.00000
11 -21.2312 2.00000
12 -20.7861 2.00000
13 -20.6950 2.00000
14 -20.6928 2.00000
15 -20.6551 2.00000
16 -20.6527 2.00000
17 -20.6067 2.00000
18 -20.5328 2.00000
19 -20.4773 2.00000
20 -20.4380 2.00000
21 -20.4176 2.00000
22 -20.3779 2.00000
23 -16.3423 2.00000
24 -11.6636 2.00000
25 -11.6584 2.00000
26 -11.0444 2.00000
27 -11.0225 2.00000
28 -10.8140 2.00000
29 -10.7725 2.00000
30 -10.6569 2.00000
31 -10.6474 2.00000
32 -10.5747 2.00000
33 -10.4643 2.00000
34 -10.3943 2.00000
35 -10.3448 2.00000
36 -10.1848 2.00000
37 -10.1324 2.00000
38 -10.1128 2.00000
39 -10.0755 2.00000
40 -9.6044 2.00000
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43 -9.4316 2.00000
44 -9.3856 2.00000
45 -9.3015 2.00000
46 -9.2267 2.00000
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48 -9.1604 2.00000
49 -9.1238 2.00000
50 -8.5867 2.00000
51 -8.5231 2.00000
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143 -2.7314 2.00000
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147 -2.4502 2.00000
148 -2.1625 2.00000
149 -2.1600 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6542 2.00000
4 -24.5001 2.00000
5 -23.4620 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27980.38751-33369.85859 27422.35639 37.85612 -38.30181 -125.82327
Hartree 32416.15588-27102.84224 31434.48569 40.81560 -50.95062 -82.32978
E(xc) -1327.88629 -1329.33487 -1327.33414 0.07425 -0.02031 -0.17854
Local -64644.88013 56195.99454-63085.54005 -95.95063 96.01847 187.69550
n-local 896.20696 906.38241 909.62519 -2.81541 2.40314 0.38928
augment -26.11792 -17.78139 -25.86187 1.87786 -1.40137 4.87715
Kinetic 4558.62420 4553.15059 4507.32861 17.00268 -8.15091 14.36123
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9531253 -19.7328951 -20.3835125 -1.1395325 -0.4034217 -1.0084267
in kB -2.2495644 -15.0316748 -15.5272873 -0.8680471 -0.3073094 -0.7681763
external PRESSURE = -10.9361755 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.836E+00 0.466E+01 -.183E-03 -.142E-01 0.200E-03
-.399E+02 -.115E+03 0.187E+02 0.458E+02 0.121E+03 -.185E+02 -.585E+01 -.555E+01 -.202E+00 -.235E-02 0.141E-01 0.155E-03
0.377E+02 -.824E+02 0.294E+02 -.428E+02 0.833E+02 -.338E+02 0.513E+01 -.952E+00 0.436E+01 0.500E-03 0.139E-01 0.122E-02
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.815E+00 -.467E+01 -.125E-03 -.142E-01 0.137E-03
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.849E+00 0.470E+01 0.936E-05 -.150E-01 -.368E-03
0.344E+02 -.845E+02 -.330E+02 -.394E+02 0.854E+02 0.373E+02 0.500E+01 -.928E+00 -.440E+01 0.340E-03 0.137E-01 0.455E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.851E+00 -.470E+01 -.201E-03 -.150E-01 -.112E-03
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.324E-03 -.142E-01 0.267E-03
0.148E+02 -.135E+03 -.135E+02 -.152E+02 0.141E+03 0.138E+02 0.492E+00 -.644E+01 -.314E+00 0.182E-01 0.296E-01 -.204E-01
0.118E+02 -.476E+03 -.119E+02 -.116E+02 0.475E+03 0.118E+02 -.485E+00 0.162E+01 -.130E+00 0.257E-01 0.134E+00 -.327E-01
-.210E+03 -.746E+03 -.577E+02 0.252E+03 0.759E+03 0.513E+02 -.417E+02 -.126E+02 0.647E+01 -.284E-01 0.112E+00 -.312E-01
-.370E+02 -.764E+03 0.335E+03 0.449E+02 0.782E+03 -.379E+03 -.779E+01 -.181E+02 0.446E+02 0.308E-01 0.121E+00 0.435E-01
0.505E+02 -.778E+03 -.331E+03 -.609E+02 0.795E+03 0.375E+03 0.104E+02 -.172E+02 -.435E+02 -.737E-03 0.887E-01 -.319E-01
0.202E+03 -.740E+03 0.484E+02 -.242E+03 0.751E+03 -.409E+02 0.399E+02 -.111E+02 -.755E+01 0.185E-01 0.100E+00 0.817E-03
0.162E+03 -.770E+03 -.188E+03 -.170E+03 0.779E+03 0.197E+03 0.816E+01 -.910E+01 -.914E+01 0.206E+00 -.812E-01 -.230E+00
-.194E+03 -.713E+03 0.234E+03 0.203E+03 0.714E+03 -.245E+03 -.954E+01 -.312E+00 0.104E+02 0.775E-02 -.613E-02 -.129E-01
-----------------------------------------------------------------------------------------------
-.770E+02 -.237E+01 0.764E+01 0.284E-13 -.205E-11 -.568E-13 0.767E+02 0.866E+00 -.733E+01 0.300E+00 0.148E+01 -.331E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49869 7.77150 0.68493 0.000749 -0.001040 0.007491
6.50132 9.75245 4.81946 -0.000363 -0.001663 -0.006836
0.75024 7.77094 2.09305 -0.000428 -0.002805 -0.006969
0.75290 9.70056 3.44564 -0.003373 -0.005180 0.006734
6.55080 13.70050 4.71778 -0.021720 0.071476 0.053504
0.79143 13.60515 3.33633 0.009671 -0.021060 0.046572
6.50438 11.60221 0.70783 0.005286 -0.008970 0.006467
6.47083 5.80047 4.79076 0.003560 0.002423 -0.007385
0.75935 11.60417 2.09144 0.005556 0.007299 -0.010785
0.72359 5.78356 3.40441 0.000837 0.001110 0.008757
2.63937 16.66841 5.66720 -0.375787 -0.728217 0.402098
6.49905 7.78716 6.11551 0.004788 -0.002781 0.009014
6.50703 9.70761 10.17659 0.000256 -0.000172 -0.006836
0.75167 7.79361 7.51558 0.003876 -0.004632 -0.011682
0.76003 9.76931 8.80031 -0.001207 -0.018010 0.019730
6.50874 13.59361 10.28966 -0.061652 0.011894 -0.042339
0.75072 13.67491 8.93295 0.079638 1.080972 -0.600359
6.51322 11.74961 6.09469 -0.006922 0.006153 0.011761
6.47109 5.78149 10.21709 0.004019 0.000506 -0.012399
0.75874 11.75702 7.50626 -0.007316 0.018578 -0.001132
0.72386 5.80281 8.83183 0.002550 -0.004009 0.011683
2.66584 7.77075 0.68550 0.000122 -0.000788 0.006978
2.67210 9.74405 4.81481 -0.004265 0.007414 -0.004752
4.58229 7.77024 2.09096 0.001743 -0.001156 -0.006538
4.58866 9.70002 3.44260 -0.001429 -0.009960 0.014756
2.71667 13.65432 4.69648 0.037817 0.313775 0.174615
4.64103 13.61673 3.33727 -0.009330 -0.029670 0.025780
2.67913 11.59984 0.71564 -0.001869 -0.003339 0.006986
2.64011 5.79669 4.79004 0.000523 0.003331 -0.008638
4.59712 11.61121 2.10009 0.006991 -0.021501 -0.035339
4.55558 5.78267 3.40235 0.001549 0.002267 0.009459
2.66671 7.78216 6.11569 0.004266 -0.003162 0.007395
2.67370 9.70754 10.17935 0.001054 0.004081 0.000439
4.58309 7.79033 7.51427 0.002239 -0.001835 -0.009233
4.59047 9.76177 8.80405 -0.000983 0.006173 0.005576
2.67108 13.58896 10.30091 -0.003073 0.020041 -0.048757
4.57866 13.66489 8.92595 -0.035582 0.208373 -0.112163
2.67865 11.73073 6.10348 -0.003964 0.048411 0.011459
2.63857 5.78091 10.21793 0.005755 0.001312 -0.011060
4.59700 11.74676 7.50397 -0.000011 0.029652 0.009040
4.55483 5.80099 8.83254 0.003606 -0.000088 0.009502
4.61333 16.69687 8.02885 0.214268 -0.352993 0.150333
2.75202 15.02500 5.63536 0.104995 0.108901 -0.211997
0.85635 14.92941 2.30063 -0.012496 0.042507 -0.028359
2.55588 4.50041 5.86739 0.001915 -0.003312 0.003069
0.63872 4.47542 2.34114 0.000075 -0.004833 -0.003107
2.76738 14.90903 0.49952 -0.004395 0.009063 0.045687
0.88176 15.14061 8.09057 1.575167 -2.314549 0.746170
2.55473 4.47412 0.44546 0.000599 -0.003576 0.001721
0.64055 4.51291 7.74669 0.000504 -0.005999 -0.002478
6.48913 15.07448 5.64334 0.011997 -0.029605 -0.064439
4.70685 14.91992 2.27732 -0.032995 0.035983 -0.009142
6.38709 4.50609 5.87033 0.000337 -0.003571 0.002108
4.47213 4.47405 2.33954 -0.000415 -0.001255 -0.000886
6.60745 14.92228 0.47885 -0.039246 0.029267 0.075609
4.53513 15.06580 8.04432 0.003942 -0.269888 0.129444
6.38793 4.47514 0.44516 0.000350 -0.002304 0.001768
4.47120 4.51089 7.74782 0.000593 -0.005045 -0.002552
0.09168 15.02579 1.64715 0.004286 -0.008216 0.003643
7.14774 4.42301 6.52263 0.002207 -0.001856 -0.000809
1.39743 4.38674 1.68927 0.002451 -0.001363 -0.001250
2.00383 15.02645 1.15140 0.024497 -0.007586 -0.030176
0.21020 15.78444 7.95828 -1.590582 1.190758 -0.096040
7.14566 4.38892 1.09885 0.002850 -0.001932 -0.001348
1.40190 4.42624 7.09594 0.002378 -0.003513 -0.000782
7.22017 15.72865 5.64786 -0.024203 -0.033285 -0.035042
3.93019 15.02521 1.63654 0.019059 -0.011204 0.030365
3.31557 4.41697 6.52042 0.004254 -0.000684 -0.000492
5.23008 4.38642 1.68640 0.001902 0.000053 0.002377
5.84129 15.02557 1.13511 0.036712 0.010033 -0.035894
3.31359 4.38627 1.09740 0.001812 -0.000757 0.000323
5.23238 4.42653 7.09637 0.003008 -0.003734 0.000082
3.49778 18.39285 6.93734 0.052025 -0.300037 -0.001525
3.58345 17.34558 6.88170 -0.321237 0.015520 -0.198553
6.17105 17.05073 7.81730 0.016227 0.068374 -0.005233
2.89065 17.22119 4.20312 0.178887 0.156930 -0.251478
4.28271 17.24284 9.48808 -0.002852 0.096827 0.159495
1.06107 16.95296 5.90950 -0.037719 0.103059 -0.110019
3.27579 20.07826 7.20131 0.223937 -0.009089 -0.254320
4.37989 19.71388 5.96736 -0.072268 0.537704 0.071134
-----------------------------------------------------------------------------------
total drift: -0.020626 -0.016901 -0.027823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2022139520 eV
energy without entropy= -444.1812627540 energy(sigma->0) = -444.19523022
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.163 1.791
6 0.709 0.929 0.152 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.951 0.480 2.059
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 0.724 0.923 0.060 1.707
16 0.710 0.930 0.153 1.792
17 0.704 0.906 0.149 1.758
18 0.726 0.919 0.055 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.913 0.162 1.778
27 0.710 0.926 0.152 1.788
28 0.726 0.941 0.059 1.726
29 0.706 0.916 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.153 1.791
37 0.703 0.913 0.164 1.780
38 0.725 0.920 0.056 1.701
39 0.706 0.918 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.916 0.148 1.770
42 0.629 0.962 0.492 2.083
43 1.236 2.963 0.005 4.204
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.241 2.954 0.010 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.940 0.010 4.194
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.235 2.973 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.159 0.007 0.001 0.167
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.004 0.000 0.145
74 0.961 2.269 0.008 3.238
75 1.472 3.755 0.005 5.232
76 1.474 3.753 0.006 5.233
77 1.474 3.753 0.006 5.232
78 1.471 3.756 0.005 5.232
79 1.502 3.556 0.003 5.061
80 1.503 3.546 0.003 5.052
--------------------------------------------------
tot 61.83 110.38 4.99 177.20
total amount of memory used by VASP MPI-rank0 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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): 814.081
User time (sec): 811.833
System time (sec): 2.248
Elapsed time (sec): 814.287
Maximum memory used (kb): 1577448.
Average memory used (kb): N/A
Minor page faults: 172018
Major page faults: 0
Voluntary context switches: 9566