./iterations/neb0_image06_iter10_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 10:10:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.306- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.336 0.657 0.523- 78 1.60 76 1.62 43 1.63 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.37
17 0.101 0.539 0.825- 48 1.70 16 2.33 36 2.36 20 2.36
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 17 2.36 18 2.37 38 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.69 6 2.35 27 2.35 38 2.37
27 0.606 0.541 0.312- 52 1.69 26 2.35 5 2.36 30 2.38
28 0.352 0.459 0.068- 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 0.601 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.951- 47 1.69 28 2.35 17 2.36 37 2.36
37 0.600 0.540 0.822- 56 1.67 36 2.36 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.660 0.744- 75 1.58 77 1.58 56 1.61 74 1.74
43 0.340 0.592 0.526- 11 1.63 26 1.69
44 0.113 0.590 0.210- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.69
48 0.116 0.602 0.769- 63 0.97 17 1.70
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.861 0.593 0.533- 66 0.98 5 1.67
52 0.616 0.591 0.209- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.742- 42 1.61 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.070 0.628 0.713- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.529- 51 0.98
67 0.514 0.595 0.150- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.443 0.749 0.648- 79 0.93
74 0.460 0.687 0.636- 11 1.73 42 1.74
75 0.797 0.678 0.721- 42 1.58
76 0.318 0.681 0.386- 11 1.62
77 0.547 0.681 0.876- 42 1.58
78 0.140 0.666 0.570- 11 1.60
79 0.434 0.785 0.662- 73 0.93
80 0.564 0.711 0.497-
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)
0.848918000 0.307552900 0.062845800
0.849468860 0.385266020 0.444393780
0.098806180 0.307348300 0.192531060
0.099071110 0.383388420 0.317758170
0.858218710 0.541735280 0.436729230
0.102924490 0.537438840 0.306337510
0.847555380 0.458835530 0.066252490
0.845269550 0.229656350 0.442037140
0.099245620 0.458464910 0.192207900
0.095119060 0.228913280 0.313977990
0.335984990 0.656577640 0.523230230
0.849321610 0.307986210 0.564903020
0.849291550 0.384193760 0.938940550
0.099068240 0.308880510 0.694127040
0.100109910 0.387303280 0.812773940
0.851590750 0.537140250 0.949302040
0.100840450 0.538907830 0.825436310
0.850932150 0.464201310 0.561241460
0.845285160 0.228890070 0.942506200
0.100339830 0.465602420 0.691102150
0.095399640 0.229962750 0.815053440
0.348916080 0.307563060 0.062963380
0.349685330 0.384713700 0.443654940
0.598981340 0.307700230 0.192455940
0.599933010 0.383813220 0.317817250
0.351545730 0.538652210 0.432873120
0.606298440 0.540551810 0.311709490
0.352459120 0.458622910 0.067918980
0.345077440 0.229353980 0.441904140
0.601128580 0.460422170 0.197757360
0.595212620 0.229211050 0.314062940
0.348594640 0.307636410 0.564813510
0.350457710 0.384276480 0.939427500
0.598896090 0.308284870 0.693279190
0.599797290 0.386319930 0.812211860
0.351521330 0.536814190 0.951371740
0.599570290 0.540260740 0.822253890
0.350694330 0.463093910 0.561946900
0.345350840 0.228903120 0.942654900
0.600843450 0.464590060 0.691007760
0.595256520 0.229644080 0.814920480
0.602832020 0.660000040 0.744320230
0.340099510 0.592043710 0.525821670
0.112707520 0.589697130 0.210150550
0.334253140 0.177941740 0.540746880
0.084022910 0.177206790 0.215976720
0.362817180 0.589388170 0.046656070
0.116081020 0.601501210 0.768824690
0.334213800 0.177369690 0.041080500
0.084417050 0.179281550 0.714240450
0.861466210 0.593236810 0.532825680
0.616249460 0.590585890 0.209230090
0.834080510 0.178344730 0.541145810
0.584396930 0.177559820 0.215881690
0.862171980 0.589960910 0.044042800
0.592927760 0.596496150 0.741920230
0.834300090 0.177369080 0.040964390
0.584183320 0.178811890 0.714539840
0.012535020 0.593900860 0.149990250
0.933293780 0.175066520 0.601337080
0.183019260 0.173675000 0.155836260
0.262527240 0.593787880 0.106638640
0.069712310 0.627792920 0.713173000
0.933243400 0.173833740 0.101172620
0.183858870 0.175597610 0.654362710
0.949139720 0.621395280 0.529463400
0.514090070 0.594647610 0.150382980
0.433293480 0.174610570 0.601025590
0.683360710 0.173990340 0.155710940
0.762970440 0.593841170 0.105153770
0.433249680 0.173878500 0.101204450
0.683517850 0.175364600 0.654476260
0.443253960 0.749045040 0.648246900
0.460290830 0.687018970 0.635842420
0.797241960 0.677914810 0.720851830
0.317614040 0.680727280 0.385504220
0.546900880 0.680706580 0.876490530
0.140430700 0.665845430 0.569863940
0.434105790 0.785150750 0.661731480
0.564190880 0.711173510 0.496731040
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)
0.84891800 0.30755290 0.06284580
0.84946886 0.38526602 0.44439378
0.09880618 0.30734830 0.19253106
0.09907111 0.38338842 0.31775817
0.85821871 0.54173528 0.43672923
0.10292449 0.53743884 0.30633751
0.84755538 0.45883553 0.06625249
0.84526955 0.22965635 0.44203714
0.09924562 0.45846491 0.19220790
0.09511906 0.22891328 0.31397799
0.33598499 0.65657764 0.52323023
0.84932161 0.30798621 0.56490302
0.84929155 0.38419376 0.93894055
0.09906824 0.30888051 0.69412704
0.10010991 0.38730328 0.81277394
0.85159075 0.53714025 0.94930204
0.10084045 0.53890783 0.82543631
0.85093215 0.46420131 0.56124146
0.84528516 0.22889007 0.94250620
0.10033983 0.46560242 0.69110215
0.09539964 0.22996275 0.81505344
0.34891608 0.30756306 0.06296338
0.34968533 0.38471370 0.44365494
0.59898134 0.30770023 0.19245594
0.59993301 0.38381322 0.31781725
0.35154573 0.53865221 0.43287312
0.60629844 0.54055181 0.31170949
0.35245912 0.45862291 0.06791898
0.34507744 0.22935398 0.44190414
0.60112858 0.46042217 0.19775736
0.59521262 0.22921105 0.31406294
0.34859464 0.30763641 0.56481351
0.35045771 0.38427648 0.93942750
0.59889609 0.30828487 0.69327919
0.59979729 0.38631993 0.81221186
0.35152133 0.53681419 0.95137174
0.59957029 0.54026074 0.82225389
0.35069433 0.46309391 0.56194690
0.34535084 0.22890312 0.94265490
0.60084345 0.46459006 0.69100776
0.59525652 0.22964408 0.81492048
0.60283202 0.66000004 0.74432023
0.34009951 0.59204371 0.52582167
0.11270752 0.58969713 0.21015055
0.33425314 0.17794174 0.54074688
0.08402291 0.17720679 0.21597672
0.36281718 0.58938817 0.04665607
0.11608102 0.60150121 0.76882469
0.33421380 0.17736969 0.04108050
0.08441705 0.17928155 0.71424045
0.86146621 0.59323681 0.53282568
0.61624946 0.59058589 0.20923009
0.83408051 0.17834473 0.54114581
0.58439693 0.17755982 0.21588169
0.86217198 0.58996091 0.04404280
0.59292776 0.59649615 0.74192023
0.83430009 0.17736908 0.04096439
0.58418332 0.17881189 0.71453984
0.01253502 0.59390086 0.14999025
0.93329378 0.17506652 0.60133708
0.18301926 0.17367500 0.15583626
0.26252724 0.59378788 0.10663864
0.06971231 0.62779292 0.71317300
0.93324340 0.17383374 0.10117262
0.18385887 0.17559761 0.65436271
0.94913972 0.62139528 0.52946340
0.51409007 0.59464761 0.15038298
0.43329348 0.17461057 0.60102559
0.68336071 0.17399034 0.15571094
0.76297044 0.59384117 0.10515377
0.43324968 0.17387850 0.10120445
0.68351785 0.17536460 0.65447626
0.44325396 0.74904504 0.64824690
0.46029083 0.68701897 0.63584242
0.79724196 0.67791481 0.72085183
0.31761404 0.68072728 0.38550422
0.54690088 0.68070658 0.87649053
0.14043070 0.66584543 0.56986394
0.43410579 0.78515075 0.66173148
0.56419088 0.71117351 0.49673104
position of ions in cartesian coordinates (Angst):
6.50534353 7.78914626 0.68107627
6.50956482 9.75732428 4.81601094
0.75716164 7.78396452 2.08650916
0.75919182 9.70977180 3.44362791
6.57661580 13.72009605 4.73294822
0.78872066 13.61128355 3.31985924
6.49490163 11.62056040 0.71799546
6.47738509 5.81632265 4.79047142
0.76052911 11.61117400 2.08300699
0.72890687 5.79750351 3.40266111
2.57468658 16.62861663 5.67038204
6.50843643 7.80012035 6.12200090
6.50820608 9.73016800 10.17554286
0.75916983 7.82276957 7.52243521
0.76715225 9.80892033 8.80824251
6.52582508 13.60372140 10.28783303
0.77275045 13.64848748 8.94546790
6.52077816 11.75645522 6.08231962
6.47750471 5.79691569 10.21418474
0.76891415 11.79194001 7.48965369
0.73105698 5.82408260 8.83294604
2.67377881 7.78940357 0.68235052
2.67967365 9.74333611 4.80800394
4.59005391 7.79287757 2.08569506
4.59734665 9.72053037 3.44426817
2.69393008 13.64201360 4.69115855
4.64612558 13.69012325 3.37807679
2.70092948 11.61517554 0.73605565
2.64436293 5.80866477 4.78903006
4.60650842 11.66074396 2.14314793
4.56117383 5.80504489 3.40358174
2.67131559 7.79126125 6.12103086
2.68559248 9.73226299 10.18082007
4.58940063 7.80768427 7.51324683
4.59630661 9.78401581 8.80215110
2.69374310 13.59546354 10.31026290
4.59456709 13.68275155 8.91097919
2.68740572 11.72840898 6.08996466
2.64645802 5.79724620 10.21579624
4.60432344 11.76630078 7.48863076
4.56151024 5.81601190 8.83150512
4.61956205 16.71529301 8.06639186
2.60621656 14.99421741 5.69846615
0.86368900 14.93478745 2.27745615
2.56141524 4.50658810 5.86021453
0.64387596 4.48797460 2.34059587
2.78030433 14.92696267 0.50562396
0.88954046 15.23373994 8.33195306
2.56111377 4.49210024 0.44520006
0.64689630 4.54052039 7.74040946
6.60150171 15.02443410 5.77437043
4.72238124 14.95729637 2.26748089
6.39164236 4.51679430 5.86453784
4.47829211 4.49691551 2.33956600
6.60691010 14.94146800 0.47730327
4.54366472 15.10698079 8.04038243
6.39332502 4.49208479 0.44394175
4.47665520 4.52862569 7.74365403
0.09605711 15.04125196 1.62548334
7.15192357 4.43376970 6.51684628
1.40249489 4.39852779 1.68883807
2.01177249 15.03839061 1.15567067
0.53421240 15.89960905 7.72884123
7.15153750 4.40254807 1.09643399
1.40892891 4.44722019 7.09149882
7.27335259 15.73758114 5.73793253
3.93952362 15.06016430 1.62973945
3.32037127 4.42222222 6.51347059
5.23666146 4.40651415 1.68747994
5.84671878 15.03974024 1.13957875
3.32003562 4.40368167 1.09677894
5.23786564 4.44131893 7.09272939
3.39669942 18.97046449 7.02522020
3.52725466 17.39957984 6.89078962
6.10934486 17.16900606 7.81205870
2.43390815 17.24023524 4.17780946
4.19095613 17.23971099 9.49875576
1.07613450 16.86333453 6.17576368
3.32659608 19.88488492 7.17135610
4.32345113 18.01132255 5.38320343
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2360
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096150E+04 (-0.1161022E+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 = 23401.99631219
-Hartree energ DENC = -37579.60298823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16029043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02126603
eigenvalues EBANDS = -536.51194240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.15029090 eV
energy without entropy = 2096.12902487 energy(sigma->0) = 2096.14320222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2233612E+04 (-0.2142980E+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 = 23401.99631219
-Hartree energ DENC = -37579.60298823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16029043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00413191
eigenvalues EBANDS = -2770.10637341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.46127423 eV
energy without entropy = -137.46540614 energy(sigma->0) = -137.46265153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3254119E+03 (-0.3203520E+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 = 23401.99631219
-Hartree energ DENC = -37579.60298823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16029043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03181718
eigenvalues EBANDS = -3095.48232954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.87317945 eV
energy without entropy = -462.84136227 energy(sigma->0) = -462.86257373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1280344E+02 (-0.1276110E+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 = 23401.99631219
-Hartree energ DENC = -37579.60298823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16029043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03110801
eigenvalues EBANDS = -3108.28648138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.67662213 eV
energy without entropy = -475.64551411 energy(sigma->0) = -475.66625279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4262655E+00 (-0.4260099E+00)
number of electron 325.9999682 magnetization
augmentation part 12.2736615 magnetization
Broyden mixing:
rms(total) = 0.42967E+01 rms(broyden)= 0.42934E+01
rms(prec ) = 0.44973E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -37579.60298823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16029043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03112689
eigenvalues EBANDS = -3108.71272805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.10288767 eV
energy without entropy = -476.07176078 energy(sigma->0) = -476.09251204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2730190E+02 (-0.1503317E+02)
number of electron 325.9999725 magnetization
augmentation part 8.9049866 magnetization
Broyden mixing:
rms(total) = 0.31257E+01 rms(broyden)= 0.31228E+01
rms(prec ) = 0.33103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -37987.12778789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.81934563
PAW double counting = 19890.50436423 -19221.77475171
entropy T*S EENTRO = 0.03761911
eigenvalues EBANDS = -2694.13796222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.80098645 eV
energy without entropy = -448.83860555 energy(sigma->0) = -448.81352615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6374360E+00 (-0.1172023E+02)
number of electron 325.9999726 magnetization
augmentation part 9.4111433 magnetization
Broyden mixing:
rms(total) = 0.17738E+01 rms(broyden)= 0.17710E+01
rms(prec ) = 0.19042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8735
1.2184 0.5285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38009.21411862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.12659581
PAW double counting = 25221.63814530 -24552.08838407
entropy T*S EENTRO = -0.01471619
eigenvalues EBANDS = -2673.48925912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.16355049 eV
energy without entropy = -448.14883431 energy(sigma->0) = -448.15864510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2752077E+01 (-0.1252397E+01)
number of electron 325.9999739 magnetization
augmentation part 9.0857012 magnetization
Broyden mixing:
rms(total) = 0.10091E+01 rms(broyden)= 0.10049E+01
rms(prec ) = 0.10461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
1.4096 1.0284 0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38053.46158813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.27119432
PAW double counting = 30208.32639397 -29539.16890310
entropy T*S EENTRO = 0.00361954
eigenvalues EBANDS = -2630.26037650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41147351 eV
energy without entropy = -445.41509305 energy(sigma->0) = -445.41268002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5510520E+00 (-0.6258104E+00)
number of electron 325.9999749 magnetization
augmentation part 8.9954358 magnetization
Broyden mixing:
rms(total) = 0.74312E+00 rms(broyden)= 0.74150E+00
rms(prec ) = 0.77811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
1.5557 0.5278 0.8609 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38071.04787792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.50736424
PAW double counting = 33099.34806867 -32430.36699455
entropy T*S EENTRO = 0.01329946
eigenvalues EBANDS = -2614.19246778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.86042148 eV
energy without entropy = -444.87372094 energy(sigma->0) = -444.86485463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4268328E+00 (-0.2217942E+00)
number of electron 325.9999735 magnetization
augmentation part 9.2451789 magnetization
Broyden mixing:
rms(total) = 0.27031E+00 rms(broyden)= 0.26732E+00
rms(prec ) = 0.28424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.0608 1.0729 1.0729 0.5262 0.5262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38079.66255334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.36997451
PAW double counting = 33861.83225893 -33192.43430206
entropy T*S EENTRO = -0.02509413
eigenvalues EBANDS = -2606.39205902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43358870 eV
energy without entropy = -444.40849458 energy(sigma->0) = -444.42522400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1910761E-01 (-0.5945668E-01)
number of electron 325.9999733 magnetization
augmentation part 9.2922890 magnetization
Broyden mixing:
rms(total) = 0.24836E+00 rms(broyden)= 0.24722E+00
rms(prec ) = 0.27416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
2.3777 1.0864 1.0864 1.1382 0.5673 0.5311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38095.42641204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02447458
PAW double counting = 34764.87546062 -34095.47965399
entropy T*S EENTRO = -0.04484476
eigenvalues EBANDS = -2592.27990711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45269631 eV
energy without entropy = -444.40785155 energy(sigma->0) = -444.43774806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.9735511E-01 (-0.1229180E+00)
number of electron 325.9999743 magnetization
augmentation part 9.0773746 magnetization
Broyden mixing:
rms(total) = 0.32591E+00 rms(broyden)= 0.32319E+00
rms(prec ) = 0.35863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.4155 1.6531 0.9046 0.9046 0.4799 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.08048215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84118842
PAW double counting = 35168.47887446 -34499.18973576
entropy T*S EENTRO = 0.02112286
eigenvalues EBANDS = -2587.49920564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55005142 eV
energy without entropy = -444.57117428 energy(sigma->0) = -444.55709237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1368040E+00 (-0.1023547E-01)
number of electron 325.9999739 magnetization
augmentation part 9.1434035 magnetization
Broyden mixing:
rms(total) = 0.11454E+00 rms(broyden)= 0.11402E+00
rms(prec ) = 0.12464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.2636 2.2636 0.9543 0.9543 0.5083 0.5901 0.6153 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38102.24958171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80499444
PAW double counting = 35017.11535036 -34347.71553819
entropy T*S EENTRO = -0.02613566
eigenvalues EBANDS = -2586.22052306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41324744 eV
energy without entropy = -444.38711178 energy(sigma->0) = -444.40453556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7611087E-02 (-0.3051015E-02)
number of electron 325.9999739 magnetization
augmentation part 9.1584782 magnetization
Broyden mixing:
rms(total) = 0.89425E-01 rms(broyden)= 0.89402E-01
rms(prec ) = 0.99037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
2.4921 2.4921 0.9388 0.9388 0.9479 0.6911 0.6911 0.4946 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.61911914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76976537
PAW double counting = 34851.88422359 -34182.42611975
entropy T*S EENTRO = -0.02535499
eigenvalues EBANDS = -2586.88244000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42085853 eV
energy without entropy = -444.39550354 energy(sigma->0) = -444.41240687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1066258E-02 (-0.7274003E-02)
number of electron 325.9999737 magnetization
augmentation part 9.1971044 magnetization
Broyden mixing:
rms(total) = 0.24934E-01 rms(broyden)= 0.23274E-01
rms(prec ) = 0.27411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
2.5068 2.4666 1.1343 1.1343 0.9187 0.9187 0.4939 0.6318 0.6610 0.6610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.72718502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77353229
PAW double counting = 34693.25516691 -34023.75260686
entropy T*S EENTRO = -0.02206803
eigenvalues EBANDS = -2586.82481795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41979227 eV
energy without entropy = -444.39772424 energy(sigma->0) = -444.41243626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3892469E-02 (-0.1494880E-02)
number of electron 325.9999738 magnetization
augmentation part 9.1846447 magnetization
Broyden mixing:
rms(total) = 0.25927E-01 rms(broyden)= 0.25821E-01
rms(prec ) = 0.29632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
2.6209 2.6209 1.5180 1.0386 1.0386 0.8118 0.8118 0.7993 0.7993 0.4919
0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.67638302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82132873
PAW double counting = 34697.40658996 -34027.91144984
entropy T*S EENTRO = -0.02406305
eigenvalues EBANDS = -2586.91789392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42368474 eV
energy without entropy = -444.39962169 energy(sigma->0) = -444.41566372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2594913E-02 (-0.1715389E-02)
number of electron 325.9999737 magnetization
augmentation part 9.2019454 magnetization
Broyden mixing:
rms(total) = 0.27276E-01 rms(broyden)= 0.26984E-01
rms(prec ) = 0.31135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
2.8543 2.3975 1.8326 0.9511 0.9511 0.8980 0.8980 0.7274 0.7274 0.4898
0.6011 0.6011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.71814217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82012386
PAW double counting = 34667.24588577 -33997.74325961
entropy T*S EENTRO = -0.02251177
eigenvalues EBANDS = -2586.88656212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42627965 eV
energy without entropy = -444.40376788 energy(sigma->0) = -444.41877573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1583330E-03 (-0.1340105E-03)
number of electron 325.9999737 magnetization
augmentation part 9.1992243 magnetization
Broyden mixing:
rms(total) = 0.15285E-01 rms(broyden)= 0.15280E-01
rms(prec ) = 0.17569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
2.8712 2.4187 1.6698 1.1049 1.1049 0.8880 0.8880 0.7199 0.7199 0.7607
0.7607 0.4911 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.64000084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83024353
PAW double counting = 34673.54705608 -34004.04704558
entropy T*S EENTRO = -0.02269191
eigenvalues EBANDS = -2586.97218565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42643799 eV
energy without entropy = -444.40374607 energy(sigma->0) = -444.41887401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.8361131E-03 (-0.7981804E-04)
number of electron 325.9999738 magnetization
augmentation part 9.1958840 magnetization
Broyden mixing:
rms(total) = 0.58351E-02 rms(broyden)= 0.57753E-02
rms(prec ) = 0.73428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
3.2169 2.4345 1.9786 1.4629 1.2193 0.9404 0.9404 0.8138 0.8138 0.7626
0.7626 0.7269 0.4910 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.57525522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83790724
PAW double counting = 34683.11003674 -34013.61459293
entropy T*S EENTRO = -0.02297017
eigenvalues EBANDS = -2587.04058615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42727410 eV
energy without entropy = -444.40430393 energy(sigma->0) = -444.41961738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2350884E-02 (-0.4302074E-04)
number of electron 325.9999738 magnetization
augmentation part 9.1937130 magnetization
Broyden mixing:
rms(total) = 0.36151E-02 rms(broyden)= 0.35841E-02
rms(prec ) = 0.42928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
3.3769 2.4772 2.4772 1.4854 1.0092 1.0092 0.9080 0.9080 0.7484 0.7484
0.8415 0.8415 0.7365 0.4910 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.38268051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85016807
PAW double counting = 34694.26495855 -34024.77422473
entropy T*S EENTRO = -0.02310501
eigenvalues EBANDS = -2587.24292775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42962498 eV
energy without entropy = -444.40651997 energy(sigma->0) = -444.42192331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6958852E-03 (-0.1945727E-04)
number of electron 325.9999738 magnetization
augmentation part 9.1926587 magnetization
Broyden mixing:
rms(total) = 0.35981E-02 rms(broyden)= 0.35850E-02
rms(prec ) = 0.40394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
3.3910 2.4993 2.4993 1.4707 1.0763 1.0763 0.9301 0.9301 0.7550 0.7550
0.7877 0.7877 0.4911 0.6669 0.6669 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.21332971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85073779
PAW double counting = 34696.78079065 -34027.29085582
entropy T*S EENTRO = -0.02321258
eigenvalues EBANDS = -2587.41263759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43032087 eV
energy without entropy = -444.40710829 energy(sigma->0) = -444.42258334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2944552E-03 (-0.9458594E-05)
number of electron 325.9999738 magnetization
augmentation part 9.1926179 magnetization
Broyden mixing:
rms(total) = 0.35560E-02 rms(broyden)= 0.35512E-02
rms(prec ) = 0.40310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
3.2789 2.4803 2.4803 1.6866 1.6866 1.0599 1.0599 1.0317 1.0317 0.7396
0.7396 0.8021 0.8021 0.4910 0.7686 0.7686 0.6119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38101.09753077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84935994
PAW double counting = 34695.26349334 -34025.77217361
entropy T*S EENTRO = -0.02325491
eigenvalues EBANDS = -2587.52869571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43061532 eV
energy without entropy = -444.40736041 energy(sigma->0) = -444.42286369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6828773E-03 (-0.1985894E-04)
number of electron 325.9999738 magnetization
augmentation part 9.1937128 magnetization
Broyden mixing:
rms(total) = 0.19137E-02 rms(broyden)= 0.18934E-02
rms(prec ) = 0.21640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
5.4880 2.5370 2.3870 2.3870 0.9915 0.9915 1.2174 1.1881 0.9391 0.9391
0.4910 0.7287 0.7287 0.7789 0.7789 0.9136 0.6119 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38100.83464420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84665669
PAW double counting = 34690.76477035 -34021.27213748
entropy T*S EENTRO = -0.02310526
eigenvalues EBANDS = -2587.79102469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43129820 eV
energy without entropy = -444.40819294 energy(sigma->0) = -444.42359645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2827590E-03 (-0.5703213E-05)
number of electron 325.9999738 magnetization
augmentation part 9.1934568 magnetization
Broyden mixing:
rms(total) = 0.11980E-02 rms(broyden)= 0.11965E-02
rms(prec ) = 0.12949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
6.1237 2.8296 2.1996 2.1996 1.3754 1.3754 1.2750 0.9877 0.9877 0.9438
0.9438 0.7389 0.7389 0.8057 0.8057 0.4910 0.7634 0.7634 0.6120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38100.64873547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84461512
PAW double counting = 34689.56797750 -34020.07466889
entropy T*S EENTRO = -0.02314758
eigenvalues EBANDS = -2587.97580803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43158096 eV
energy without entropy = -444.40843338 energy(sigma->0) = -444.42386510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.6326067E-04 (-0.3210034E-05)
number of electron 325.9999738 magnetization
augmentation part 9.1936469 magnetization
Broyden mixing:
rms(total) = 0.71262E-03 rms(broyden)= 0.70999E-03
rms(prec ) = 0.77522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
6.6419 2.7724 2.5586 1.8615 1.8615 1.2493 1.2493 0.9594 0.9594 0.9860
0.9860 0.7389 0.7389 0.4910 0.7634 0.7634 0.6117 0.8188 0.8188 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38100.56600869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84247040
PAW double counting = 34690.68488298 -34021.19138403
entropy T*S EENTRO = -0.02316700
eigenvalues EBANDS = -2588.05662427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43164422 eV
energy without entropy = -444.40847722 energy(sigma->0) = -444.42392189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2562911E-04 (-0.5098144E-06)
number of electron 325.9999738 magnetization
augmentation part 9.1933836 magnetization
Broyden mixing:
rms(total) = 0.66077E-03 rms(broyden)= 0.65789E-03
rms(prec ) = 0.72617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
6.9816 2.9332 2.6850 2.1265 2.1265 1.3619 1.3619 0.9386 0.9386 0.9786
0.9786 0.9991 0.9991 0.4910 0.7375 0.7375 0.7985 0.7985 0.8641 0.6119
0.7481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38100.55920241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84436109
PAW double counting = 34691.61684887 -34022.12382594
entropy T*S EENTRO = -0.02319314
eigenvalues EBANDS = -2588.06484472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43166985 eV
energy without entropy = -444.40847671 energy(sigma->0) = -444.42393881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4446065E-04 (-0.9385491E-06)
number of electron 325.9999738 magnetization
augmentation part 9.1935946 magnetization
Broyden mixing:
rms(total) = 0.57272E-03 rms(broyden)= 0.56751E-03
rms(prec ) = 0.65220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
7.5205 3.0242 2.4734 2.1727 2.1727 1.5942 1.1889 1.1889 0.9419 0.9419
0.9959 0.9959 0.7382 0.7382 0.4910 0.7918 0.7918 0.9958 0.6118 0.8176
0.8176 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38100.49154420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84366386
PAW double counting = 34691.58356531 -34022.09025394
entropy T*S EENTRO = -0.02315421
eigenvalues EBANDS = -2588.13217754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43171431 eV
energy without entropy = -444.40856010 energy(sigma->0) = -444.42399624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1054910E-04 (-0.2663737E-06)
number of electron 325.9999738 magnetization
augmentation part 9.1934787 magnetization
Broyden mixing:
rms(total) = 0.20677E-03 rms(broyden)= 0.20568E-03
rms(prec ) = 0.23140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
7.5831 3.1965 2.3587 2.3587 1.7925 1.7925 1.1827 1.1827 0.9495 0.9495
1.0870 1.0870 0.9876 0.9876 0.7380 0.7380 0.4910 0.7996 0.7996 0.8332
0.8332 0.6118 0.7405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38100.46310260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84335496
PAW double counting = 34691.66490515 -34022.17163921
entropy T*S EENTRO = -0.02317340
eigenvalues EBANDS = -2588.16025614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43172486 eV
energy without entropy = -444.40855146 energy(sigma->0) = -444.42400039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8448071E-05 (-0.1150379E-06)
number of electron 325.9999738 magnetization
augmentation part 9.1934787 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23401.99631219
-Hartree energ DENC = -38100.43564084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84292716
PAW double counting = 34691.39991887 -34021.90673782
entropy T*S EENTRO = -0.02317805
eigenvalues EBANDS = -2588.18720903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43173331 eV
energy without entropy = -444.40855526 energy(sigma->0) = -444.42400729
--------------------------------------------------------------------------------------------------------
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 -89.6346 2 -89.6727 3 -89.6322 4 -89.6497 5 -89.8465
6 -89.8087 7 -89.4981 8 -89.9794 9 -89.5123 10 -89.9722
11 -90.9501 12 -89.6054 13 -89.6593 14 -89.6233 15 -89.7251
16 -89.7532 17 -89.8403 18 -89.6409 19 -89.9656 20 -89.6665
21 -89.9771 22 -89.6322 23 -89.6889 24 -89.6368 25 -89.6378
26 -89.9913 27 -89.8673 28 -89.4906 29 -89.9829 30 -89.5210
31 -89.9761 32 -89.6098 33 -89.6615 34 -89.6155 35 -89.7081
36 -89.7515 37 -89.9992 38 -89.6837 39 -89.9653 40 -89.6949
41 -89.9780 42 -90.8287 43 -76.6843 44 -76.6174 45 -76.7734
46 -76.7739 47 -76.5159 48 -75.9290 49 -76.7745 50 -76.7761
51 -76.3720 52 -76.6337 53 -76.7679 54 -76.7744 55 -76.5449
56 -76.7474 57 -76.7756 58 -76.7702 59 -39.7779 60 -40.0812
61 -40.1108 62 -39.6870 63 -40.1839 64 -40.1081 65 -40.0839
66 -40.2967 67 -39.7330 68 -40.0906 69 -40.1082 70 -39.7134
71 -40.1104 72 -40.0781 73 -38.9158 74 -69.8418 75 -81.1216
76 -80.5019 77 -80.9426 78 -81.3015 79 -78.2937 80 -79.9403
E-fermi : -0.5709 XC(G=0): -5.5248 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.5335 2.00000
3 -24.9850 2.00000
4 -24.5801 2.00000
5 -23.1963 2.00000
6 -22.8160 2.00000
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23 -16.1146 2.00000
24 -12.1732 2.00000
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31 -10.4971 2.00000
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133 -3.2556 2.00000
134 -3.2341 2.00000
135 -3.1607 2.00000
136 -2.9973 2.00000
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138 -2.6953 2.00000
139 -2.5079 2.00000
140 -2.4661 2.00000
141 -2.4577 2.00000
142 -2.3727 2.00000
143 -2.2723 2.00000
144 -2.2240 2.00000
145 -2.1536 2.00000
146 -2.1447 2.00000
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148 -2.1005 2.00000
149 -2.0535 2.00000
150 -2.0446 2.00000
151 -2.0336 2.00000
152 -1.9758 2.00000
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154 -1.8843 2.00000
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156 -1.7480 2.00000
157 -1.6694 2.00000
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160 -1.2470 2.00002
161 -1.0629 2.00276
162 -0.7847 2.06180
163 -0.4984 0.42883
164 -0.4691 0.25024
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166 0.8149 -0.00000
167 0.8217 -0.00000
168 0.8855 -0.00000
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170 0.8939 -0.00000
171 1.0541 -0.00000
172 1.0897 -0.00000
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174 1.1776 -0.00000
175 1.2337 -0.00000
176 1.3799 -0.00000
177 1.4134 -0.00000
178 1.5636 -0.00000
179 1.6917 -0.00000
180 1.7806 -0.00000
181 1.8564 -0.00000
182 1.8740 -0.00000
183 2.2474 -0.00000
184 2.2556 -0.00000
185 2.3325 -0.00000
186 2.3893 -0.00000
187 2.4169 -0.00000
188 2.4622 -0.00000
189 2.5815 -0.00000
190 2.6086 -0.00000
191 2.6520 -0.00000
192 2.6677 -0.00000
193 2.6941 -0.00000
194 2.7112 -0.00000
195 2.7423 -0.00000
196 2.9891 -0.00000
197 3.0002 -0.00000
198 3.0659 -0.00000
199 3.1681 -0.00000
200 3.3096 -0.00000
201 3.3469 -0.00000
202 3.3680 -0.00000
203 3.3753 -0.00000
204 3.3999 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6557 2.00000
2 -25.5348 2.00000
3 -24.9846 2.00000
4 -24.5792 2.00000
5 -23.1954 2.00000
6 -22.8154 2.00000
7 -21.3543 2.00000
8 -21.3523 2.00000
9 -21.3209 2.00000
10 -21.3193 2.00000
11 -21.2228 2.00000
12 -21.2029 2.00000
13 -20.8223 2.00000
14 -20.6614 2.00000
15 -20.6591 2.00000
16 -20.6551 2.00000
17 -20.6221 2.00000
18 -20.6190 2.00000
19 -20.6069 2.00000
20 -20.3759 2.00000
21 -20.3573 2.00000
22 -20.0099 2.00000
23 -16.1137 2.00000
24 -11.6488 2.00000
25 -11.6381 2.00000
26 -11.0460 2.00000
27 -11.0269 2.00000
28 -10.8781 2.00000
29 -10.7650 2.00000
30 -10.6375 2.00000
31 -10.6314 2.00000
32 -10.6168 2.00000
33 -10.4866 2.00000
34 -10.3946 2.00000
35 -10.3654 2.00000
36 -10.2117 2.00000
37 -10.1193 2.00000
38 -10.1001 2.00000
39 -10.0831 2.00000
40 -9.7280 2.00000
41 -9.5861 2.00000
42 -9.5337 2.00000
43 -9.4125 2.00000
44 -9.3769 2.00000
45 -9.2845 2.00000
46 -9.2141 2.00000
47 -9.1913 2.00000
48 -9.1899 2.00000
49 -9.1451 2.00000
50 -8.7707 2.00000
51 -8.5221 2.00000
52 -8.4840 2.00000
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55 -8.2138 2.00000
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62 -7.3417 2.00000
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99 -4.9251 2.00000
100 -4.8825 2.00000
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121 -3.9890 2.00000
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136 -3.1306 2.00000
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140 -2.9039 2.00000
141 -2.8749 2.00000
142 -2.8212 2.00000
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144 -2.7033 2.00000
145 -2.6603 2.00000
146 -2.5069 2.00000
147 -2.4814 2.00000
148 -2.4393 2.00000
149 -2.2353 2.00000
150 -2.1353 2.00000
151 -2.1265 2.00000
152 -2.0492 2.00000
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154 -2.0053 2.00000
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159 -1.7153 2.00000
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162 -1.5258 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 -24.9846 2.00000
4 -24.5796 2.00000
5 -23.1958 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29423.71291-34979.86227 28958.08012 173.48571 -65.74597 6.57327
Hartree 33866.04874-28684.10609 32918.39303 97.53866 -39.21576 24.57106
E(xc) -1328.50205 -1329.36597 -1327.35803 0.30060 -0.16373 -0.09485
Local -67557.32738 59403.61485-66096.86923 -268.29657 93.30805 -42.01474
n-local 897.05989 904.48740 909.73081 0.96120 -1.14215 0.82045
augment -22.61478 -20.40951 -24.80271 -0.44797 1.25588 1.80739
Kinetic 4578.70505 4541.55408 4496.11248 -4.87142 14.32571 6.70477
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.6390382 -19.5308548 -22.1568767 -1.3297916 2.6220336 -1.6326544
in kB 1.2485491 -14.8777692 -16.8781602 -1.0129783 1.9973529 -1.2436862
external PRESSURE = -10.1691268 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 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.881E+00 0.464E+01 0.975E-04 0.191E-03 -.608E-04
-.324E+02 -.118E+03 0.228E+02 0.377E+02 0.124E+03 -.231E+02 -.537E+01 -.600E+01 0.108E+00 -.102E-04 -.926E-05 0.533E-04
0.369E+02 -.829E+02 0.283E+02 -.420E+02 0.838E+02 -.325E+02 0.508E+01 -.921E+00 0.427E+01 0.286E-05 -.676E-05 0.337E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.823E+00 -.469E+01 0.701E-04 0.190E-03 0.235E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.869E+00 0.470E+01 0.113E-03 0.301E-04 -.960E-04
0.338E+02 -.838E+02 -.329E+02 -.387E+02 0.847E+02 0.373E+02 0.495E+01 -.899E+00 -.444E+01 0.617E-04 -.383E-04 -.498E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.854E+00 -.470E+01 0.878E-04 0.304E-04 0.850E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.839E+00 0.465E+01 0.820E-04 0.193E-03 -.525E-04
0.391E+01 -.534E+02 -.153E+01 -.333E+01 0.434E+02 -.989E-02 -.639E+00 0.847E+01 0.140E+01 0.349E-04 -.364E-03 -.738E-04
0.385E+02 -.500E+03 -.894E+02 -.468E+02 0.512E+03 0.964E+02 0.858E+01 -.129E+02 -.761E+01 0.311E-04 0.131E-03 -.123E-03
-.220E+03 -.783E+03 -.750E+02 0.265E+03 0.799E+03 0.671E+02 -.453E+02 -.154E+02 0.779E+01 -.593E-03 -.376E-03 -.942E-03
0.676E+02 -.775E+03 0.366E+03 -.711E+02 0.795E+03 -.408E+03 0.339E+01 -.204E+02 0.425E+02 0.519E-03 -.904E-04 0.866E-03
0.533E+02 -.793E+03 -.336E+03 -.670E+02 0.811E+03 0.380E+03 0.135E+02 -.172E+02 -.443E+02 -.596E-03 -.310E-03 -.119E-02
0.209E+03 -.747E+03 -.202E+01 -.248E+03 0.759E+03 0.147E+02 0.373E+02 -.112E+02 -.122E+02 0.523E-03 -.147E-04 0.391E-03
0.434E+02 -.880E+03 -.747E+02 -.475E+02 0.933E+03 0.827E+02 0.385E+01 -.506E+02 -.759E+01 0.181E-03 -.146E-02 -.484E-03
-.218E+03 -.836E+03 0.269E+03 0.228E+03 0.848E+03 -.281E+03 -.102E+02 -.120E+02 0.129E+02 -.120E-02 -.879E-03 0.194E-02
-----------------------------------------------------------------------------------------------
-.103E+03 0.392E+02 0.435E+02 -.313E-12 -.136E-11 -.568E-13 0.103E+03 -.392E+02 -.434E+02 0.109E-02 0.814E-02 0.157E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50534 7.78915 0.68108 0.003574 0.001466 0.002022
6.50956 9.75732 4.81601 0.008803 -0.014612 0.010735
0.75716 7.78396 2.08651 0.002228 -0.004110 0.001026
0.75919 9.70977 3.44363 -0.006995 0.004431 -0.012619
6.57662 13.72010 4.73295 0.015008 0.268230 0.233196
0.78872 13.61128 3.31986 -0.012659 0.051410 -0.085892
6.49490 11.62056 0.71800 -0.019942 0.005932 0.036617
6.47739 5.81632 4.79047 0.002420 0.007251 0.002635
0.76053 11.61117 2.08301 0.003538 0.000375 -0.033083
0.72891 5.79750 3.40266 0.000916 0.003845 -0.000863
2.57469 16.62862 5.67038 0.174306 0.613407 -0.804981
6.50844 7.80012 6.12200 0.002850 -0.004139 -0.001015
6.50821 9.73017 10.17554 0.001318 0.016539 0.022715
0.75917 7.82277 7.52244 0.001921 -0.003888 0.001966
0.76715 9.80892 8.80824 -0.003663 -0.031475 -0.014743
6.52583 13.60372 10.28783 -0.179919 0.082454 0.046373
0.77275 13.64849 8.94547 0.029461 2.131518 -0.668249
6.52078 11.75646 6.08232 -0.006032 -0.017075 0.039417
6.47750 5.79692 10.21418 0.003393 0.005979 -0.001309
0.76891 11.79194 7.48965 -0.024070 -0.228266 -0.129984
0.73106 5.82408 8.83295 0.004045 0.008296 -0.003684
2.67378 7.78940 0.68235 0.002587 -0.000733 0.000993
2.67967 9.74334 4.80800 -0.012700 -0.001891 0.001436
4.59005 7.79288 2.08570 0.002049 0.003241 0.005407
4.59735 9.72053 3.44427 0.004650 0.002487 0.009574
2.69393 13.64201 4.69116 0.018526 0.522018 0.272557
4.64613 13.69012 3.37808 0.040867 -0.035699 -0.187999
2.70093 11.61518 0.73606 0.012909 0.020069 0.030413
2.64436 5.80866 4.78903 0.004101 0.008476 -0.002464
4.60651 11.66074 2.14315 0.005048 -0.067790 -0.065685
4.56117 5.80504 3.40358 0.003402 0.007592 -0.001057
2.67132 7.79126 6.12103 0.002890 0.004120 -0.001159
2.68559 9.73226 10.18082 -0.004097 0.013263 0.025650
4.58940 7.80768 7.51325 0.003599 0.000643 0.003854
4.59631 9.78402 8.80215 -0.002899 0.003626 -0.012390
2.69374 13.59546 10.31026 0.038376 0.125081 0.002749
4.59457 13.68275 8.91098 -0.030325 0.158315 0.055208
2.68741 11.72841 6.08996 0.006706 0.014038 0.082533
2.64646 5.79725 10.21580 0.002549 0.004320 -0.000842
4.60432 11.76630 7.48863 0.011932 0.023211 -0.011418
4.56151 5.81601 8.83151 0.003383 0.003320 -0.000084
4.61956 16.71529 8.06639 -0.222309 0.180920 -0.392161
2.60622 14.99422 5.69847 0.647324 -0.236585 -0.679938
0.86369 14.93479 2.27746 -0.042346 -0.041164 0.066544
2.56142 4.50659 5.86021 0.002504 0.000130 -0.001616
0.64388 4.48797 2.34060 -0.000852 -0.008987 -0.001341
2.78030 14.92696 0.50562 0.018412 -0.127125 -0.092064
0.88954 15.23374 8.33195 0.643681 -1.687958 1.160073
2.56111 4.49210 0.44520 -0.002672 -0.012667 0.000432
0.64690 4.54052 7.74041 -0.003501 -0.010605 -0.001562
6.60150 15.02443 5.77437 -0.092203 -0.211293 -0.186521
4.72238 14.95730 2.26748 -0.118609 -0.013880 0.204452
6.39164 4.51679 5.86454 0.000666 -0.006379 -0.002563
4.47829 4.49692 2.33957 0.000109 -0.004147 0.000508
6.60691 14.94147 0.47730 0.075339 -0.105945 -0.117314
4.54366 15.10698 8.04038 -0.013373 -0.710128 0.218420
6.39333 4.49208 0.44394 -0.001386 -0.010464 0.000987
4.47666 4.52863 7.74365 -0.000183 -0.013161 -0.002291
0.09606 15.04125 1.62548 0.017499 -0.031216 0.013241
7.15192 4.43377 6.51685 0.001970 0.007726 -0.001825
1.40249 4.39853 1.68884 0.001776 0.006561 0.000554
2.01177 15.03839 1.15567 0.011887 -0.013201 -0.043249
0.53421 15.89961 7.72884 -0.453899 -0.222625 -0.188078
7.15154 4.40255 1.09643 0.002159 0.004575 -0.002186
1.40893 4.44722 7.09150 0.003030 0.005208 -0.000830
7.27335 15.73758 5.73793 -0.088948 -0.103448 -0.186478
3.93952 15.06016 1.62974 0.024686 -0.050366 0.038103
3.32037 4.42222 6.51347 0.004377 0.007741 -0.002580
5.23666 4.40651 1.68748 0.001458 0.007143 0.001147
5.84672 15.03974 1.13958 -0.017961 -0.015512 -0.021176
3.32004 4.40368 1.09678 0.001291 0.006448 0.000504
5.23787 4.44132 7.09273 0.003091 0.003527 -0.000453
3.39670 18.97046 7.02522 -0.064554 -1.530347 -0.145644
3.52725 17.39958 6.89079 0.306173 -0.619652 -0.631330
6.10934 17.16901 7.81206 0.411386 0.254616 -0.107117
2.43391 17.24024 4.17781 -0.066037 -0.811659 0.462431
4.19096 17.23971 9.49876 -0.100069 0.117818 0.166757
1.07613 16.86333 6.17576 -1.316050 0.448644 0.425130
3.32660 19.88488 7.17136 -0.189967 2.425162 0.440377
4.32345 18.01132 5.38320 0.502046 -0.582979 0.761102
-----------------------------------------------------------------------------------
total drift: 0.052210 0.016256 0.084821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4317333082 eV
energy without entropy= -444.4085552581 energy(sigma->0) = -444.42400729
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.919 0.159 1.781
6 0.708 0.931 0.152 1.791
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.622 0.928 0.470 2.020
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.710 0.926 0.150 1.786
17 0.703 0.892 0.151 1.746
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.725 0.923 0.056 1.704
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.910 0.151 1.768
27 0.709 0.920 0.150 1.778
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.934 0.058 1.718
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.924 0.150 1.783
37 0.704 0.905 0.155 1.765
38 0.724 0.925 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.629 0.969 0.505 2.102
43 1.241 2.951 0.006 4.198
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.933 0.009 4.189
48 1.229 2.955 0.007 4.191
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.939 0.009 4.192
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.932 0.009 4.188
56 1.237 2.972 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.147 0.006 0.000 0.154
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 0.135 0.006 0.000 0.141
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 0.148 0.009 0.001 0.158
74 1.023 2.020 0.009 3.052
75 1.474 3.757 0.006 5.237
76 1.476 3.739 0.006 5.221
77 1.475 3.749 0.006 5.231
78 1.471 3.774 0.005 5.250
79 1.470 3.771 0.008 5.250
80 1.499 3.596 0.003 5.098
--------------------------------------------------
tot 61.83 110.33 4.97 177.13
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 824.202
User time (sec): 822.330
System time (sec): 1.872
Elapsed time (sec): 824.329
Maximum memory used (kb): 1603704.
Average memory used (kb): N/A
Minor page faults: 171376
Major page faults: 0
Voluntary context switches: 9757