iterations/neb0_image05_iter7_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 09:26:48
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 0.307 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 2.36 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 2.36 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.69 9 2.35 26 2.35 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 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 2.37 8 2.37 3 2.38
11 0.342 0.656 0.523- 76 1.60 78 1.61 43 1.63 74 1.70
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 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.38
17 0.101 0.540 0.823- 48 1.57 16 2.35 36 2.37 20 2.38
18 0.851 0.464 0.562- 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 0.465 0.692- 18 2.37 38 2.38 17 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 0.307 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 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.434- 43 1.67 6 2.35 27 2.35 38 2.37
27 0.606 0.540 0.311- 52 1.68 26 2.35 5 2.36 30 2.38
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 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 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.599 0.540 0.822- 56 1.66 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 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 0.464 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.743- 75 1.58 77 1.59 56 1.63 74 1.72
43 0.341 0.592 0.525- 11 1.63 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.118 0.597 0.766- 63 1.06 17 1.57
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 0.858 0.594 0.529- 66 0.98 5 1.66
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.596 0.742- 42 1.63 37 1.66
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 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.056 0.628 0.717- 48 1.06
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
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 0.683 0.175 0.655- 58 1.01
73 0.447 0.742 0.645- 79 1.22
74 0.463 0.687 0.634- 11 1.70 42 1.72
75 0.799 0.677 0.721- 42 1.58
76 0.335 0.681 0.388- 11 1.60
77 0.550 0.681 0.876- 42 1.59
78 0.143 0.667 0.563- 11 1.61
79 0.431 0.789 0.664- 73 1.22
80 0.562 0.728 0.510-
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)
0.848688010 0.307373530 0.062879410
0.849199250 0.385218120 0.444446290
0.098563020 0.307217320 0.192737350
0.098897390 0.383283030 0.317825500
0.857233410 0.541648360 0.436691520
0.103096220 0.537377720 0.306638770
0.847882220 0.458608860 0.065997050
0.845042780 0.229487010 0.442097650
0.099163780 0.458400410 0.192435400
0.094933020 0.228767100 0.313961200
0.342072790 0.655967170 0.522976100
0.848981560 0.307857240 0.564686840
0.849272570 0.383952130 0.938947210
0.098781020 0.308589000 0.694009860
0.099857220 0.386918920 0.812635750
0.851430780 0.537094050 0.949659650
0.100580010 0.540441450 0.823252910
0.850689790 0.464164430 0.561506680
0.845045600 0.228728060 0.942626950
0.100072080 0.465323840 0.691552610
0.095139720 0.229732890 0.815002570
0.348623180 0.307371440 0.062983410
0.349451200 0.384712110 0.443839070
0.598726420 0.307462500 0.192646000
0.599641470 0.383595210 0.317768680
0.352235920 0.538863210 0.433563940
0.605887950 0.540048540 0.310915400
0.351671550 0.458421380 0.067416490
0.344919920 0.229224330 0.441996390
0.600857820 0.459986660 0.196755840
0.595013470 0.228978440 0.313967470
0.348426940 0.307536910 0.564604590
0.350069590 0.384014320 0.939352410
0.598655760 0.308111240 0.693350770
0.599624530 0.386083860 0.812230800
0.350874530 0.536805900 0.951514030
0.599019310 0.540113050 0.821994390
0.350357810 0.463129350 0.562104310
0.345073820 0.228733080 0.942746360
0.600595030 0.464358650 0.691402030
0.595005710 0.229485650 0.814904860
0.601504550 0.660160140 0.742593950
0.341412190 0.591748820 0.525156770
0.112474610 0.589634810 0.210561080
0.334053460 0.177882480 0.540904570
0.083855970 0.177092590 0.216008720
0.362193970 0.589200760 0.046494020
0.117657460 0.597306590 0.766495950
0.334002890 0.177201680 0.041070770
0.084210160 0.179015440 0.714408120
0.858110080 0.593602420 0.529399000
0.616022330 0.590078100 0.208958460
0.833924710 0.178246050 0.541275520
0.584192030 0.177333110 0.215891480
0.862009070 0.589754680 0.044095870
0.593022810 0.596011680 0.742283290
0.834123870 0.177206740 0.040977940
0.584000370 0.178648480 0.714654500
0.012422660 0.593773410 0.150520820
0.933141900 0.174953040 0.601476640
0.182834670 0.173550130 0.155846260
0.262281950 0.593687890 0.106610940
0.056099750 0.628355470 0.716667610
0.933031780 0.173693160 0.101237250
0.183616170 0.175382590 0.654463480
0.947261080 0.621311910 0.527826820
0.513885130 0.594329270 0.150608100
0.433105570 0.174552910 0.601192470
0.683129590 0.173780810 0.155676540
0.762774610 0.593701300 0.105149680
0.433028670 0.173696930 0.101216930
0.683317870 0.175214510 0.654559250
0.447435700 0.742330800 0.645328890
0.463125020 0.686550830 0.633646920
0.798561700 0.676556890 0.721296790
0.334645020 0.681391230 0.387672360
0.550376620 0.680620920 0.876066800
0.143122450 0.666584470 0.562775920
0.430649820 0.789359640 0.664378490
0.562070200 0.727745150 0.510177810
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)
0.84868801 0.30737353 0.06287941
0.84919925 0.38521812 0.44444629
0.09856302 0.30721732 0.19273735
0.09889739 0.38328303 0.31782550
0.85723341 0.54164836 0.43669152
0.10309622 0.53737772 0.30663877
0.84788222 0.45860886 0.06599705
0.84504278 0.22948701 0.44209765
0.09916378 0.45840041 0.19243540
0.09493302 0.22876710 0.31396120
0.34207279 0.65596717 0.52297610
0.84898156 0.30785724 0.56468684
0.84927257 0.38395213 0.93894721
0.09878102 0.30858900 0.69400986
0.09985722 0.38691892 0.81263575
0.85143078 0.53709405 0.94965965
0.10058001 0.54044145 0.82325291
0.85068979 0.46416443 0.56150668
0.84504560 0.22872806 0.94262695
0.10007208 0.46532384 0.69155261
0.09513972 0.22973289 0.81500257
0.34862318 0.30737144 0.06298341
0.34945120 0.38471211 0.44383907
0.59872642 0.30746250 0.19264600
0.59964147 0.38359521 0.31776868
0.35223592 0.53886321 0.43356394
0.60588795 0.54004854 0.31091540
0.35167155 0.45842138 0.06741649
0.34491992 0.22922433 0.44199639
0.60085782 0.45998666 0.19675584
0.59501347 0.22897844 0.31396747
0.34842694 0.30753691 0.56460459
0.35006959 0.38401432 0.93935241
0.59865576 0.30811124 0.69335077
0.59962453 0.38608386 0.81223080
0.35087453 0.53680590 0.95151403
0.59901931 0.54011305 0.82199439
0.35035781 0.46312935 0.56210431
0.34507382 0.22873308 0.94274636
0.60059503 0.46435865 0.69140203
0.59500571 0.22948565 0.81490486
0.60150455 0.66016014 0.74259395
0.34141219 0.59174882 0.52515677
0.11247461 0.58963481 0.21056108
0.33405346 0.17788248 0.54090457
0.08385597 0.17709259 0.21600872
0.36219397 0.58920076 0.04649402
0.11765746 0.59730659 0.76649595
0.33400289 0.17720168 0.04107077
0.08421016 0.17901544 0.71440812
0.85811008 0.59360242 0.52939900
0.61602233 0.59007810 0.20895846
0.83392471 0.17824605 0.54127552
0.58419203 0.17733311 0.21589148
0.86200907 0.58975468 0.04409587
0.59302281 0.59601168 0.74228329
0.83412387 0.17720674 0.04097794
0.58400037 0.17864848 0.71465450
0.01242266 0.59377341 0.15052082
0.93314190 0.17495304 0.60147664
0.18283467 0.17355013 0.15584626
0.26228195 0.59368789 0.10661094
0.05609975 0.62835547 0.71666761
0.93303178 0.17369316 0.10123725
0.18361617 0.17538259 0.65446348
0.94726108 0.62131191 0.52782682
0.51388513 0.59432927 0.15060810
0.43310557 0.17455291 0.60119247
0.68312959 0.17378081 0.15567654
0.76277461 0.59370130 0.10514968
0.43302867 0.17369693 0.10121693
0.68331787 0.17521451 0.65455925
0.44743570 0.74233080 0.64532889
0.46312502 0.68655083 0.63364692
0.79856170 0.67655689 0.72129679
0.33464502 0.68139123 0.38767236
0.55037662 0.68062092 0.87606680
0.14312245 0.66658447 0.56277592
0.43064982 0.78935964 0.66437849
0.56207020 0.72774515 0.51017781
position of ions in cartesian coordinates (Angst):
6.50358109 7.78460350 0.68144051
6.50749877 9.75611115 4.81658000
0.75529828 7.78064729 2.08874477
0.75786059 9.70710267 3.44435758
6.56906534 13.71789470 4.73253954
0.79003664 13.60973561 3.32312408
6.49740624 11.61481971 0.71522719
6.47564733 5.81203391 4.79112718
0.75990196 11.60954046 2.08547246
0.72748123 5.79380133 3.40247915
2.62133800 16.61315574 5.66762797
6.50583059 7.79685403 6.11965810
6.50806063 9.72404843 10.17561504
0.75696883 7.81538673 7.52116530
0.76521586 9.79918595 8.80674491
6.52459921 13.60255133 10.29170854
0.77075467 13.68732825 8.92180583
6.51892093 11.75552119 6.08519388
6.47566894 5.79281259 10.21549334
0.76686236 11.78488464 7.49453544
0.72906519 5.81826112 8.83239475
2.67153429 7.78455056 0.68256759
2.67787949 9.74329584 4.80999940
4.58810043 7.78685677 2.08775479
4.59511255 9.71500901 3.44374181
2.69921908 13.64735743 4.69864514
4.64297995 13.67737733 3.36947103
2.69489425 11.61007155 0.73061003
2.64315584 5.80538123 4.79002980
4.60443356 11.64971415 2.13229419
4.55964772 5.79915377 3.40254710
2.67003048 7.78874129 6.11876674
2.68261828 9.72562347 10.18000630
4.58755895 7.80328689 7.51402257
4.59498274 9.77803706 8.80235636
2.68878661 13.59525358 10.31180494
4.59034487 13.67901113 8.90816692
2.68482693 11.72930654 6.09167055
2.64433519 5.79293973 10.21678742
4.60241977 11.76044004 7.49290356
4.55958826 5.81199947 8.83133584
4.60938952 16.71934774 8.04768371
2.61627575 14.98674897 5.69126046
0.86190418 14.93320913 2.28190517
2.55988507 4.50508726 5.86192346
0.64259668 4.48508235 2.34094266
2.77552861 14.92221629 0.50386778
0.90162088 15.12750616 8.30671590
2.55949755 4.48784519 0.44509461
0.64531088 4.53378084 7.74222654
6.57578335 15.03369361 5.73723461
4.72064072 14.94443598 2.26453716
6.39044845 4.51429511 5.86594354
4.47672195 4.49117381 2.33967210
6.60566170 14.93624498 0.47787841
4.54439310 15.09471101 8.04431701
6.39197463 4.48797334 0.44408859
4.47525324 4.52448713 7.74489663
0.09519609 15.03802414 1.63123326
7.15075969 4.43089568 6.51835873
1.40108036 4.39536530 1.68894644
2.00989281 15.03585824 1.15537048
0.42989799 15.91385630 7.76671322
7.14991583 4.39898771 1.09713440
1.40706907 4.44177455 7.09259089
7.25895638 15.73546970 5.72019648
3.93795314 15.05210196 1.63217914
3.31893129 4.42076191 6.51527911
5.23489036 4.40120755 1.68710714
5.84521811 15.03619786 1.13953442
3.31834200 4.39908319 1.09691419
5.23633317 4.43751772 7.09362878
3.42874451 18.80041831 6.99359697
3.54897334 17.38772363 6.86699642
6.11945816 17.13461511 7.81688085
2.56441825 17.25705057 4.20130616
4.21759108 17.23754154 9.49416369
1.09676165 16.88205160 6.09894897
3.30011264 19.99148011 7.20004243
4.30720015 18.43101922 5.52892957
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2349
Maximum index for augmentation-charges 4209 (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) : 0.2092992E+04 (-0.1160740E+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 = 23046.33333258
-Hartree energ DENC = -37229.61749754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88185745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01092586
eigenvalues EBANDS = -533.70421538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.99175584 eV
energy without entropy = 2092.98082999 energy(sigma->0) = 2092.98811389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230395E+04 (-0.2139084E+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 = 23046.33333258
-Hartree energ DENC = -37229.61749754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88185745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660605
eigenvalues EBANDS = -2764.09491043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.40325901 eV
energy without entropy = -137.40986506 energy(sigma->0) = -137.40546103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3252636E+03 (-0.3204381E+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 = 23046.33333258
-Hartree energ DENC = -37229.61749754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88185745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02973377
eigenvalues EBANDS = -3089.32212442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.66681281 eV
energy without entropy = -462.63707904 energy(sigma->0) = -462.65690155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1309836E+02 (-0.1303900E+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 = 23046.33333258
-Hartree energ DENC = -37229.61749754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88185745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02877603
eigenvalues EBANDS = -3102.42144363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.76517429 eV
energy without entropy = -475.73639825 energy(sigma->0) = -475.75558228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5185524E+00 (-0.5182900E+00)
number of electron 325.9999805 magnetization
augmentation part 12.2483649 magnetization
Broyden mixing:
rms(total) = 0.43125E+01 rms(broyden)= 0.43094E+01
rms(prec ) = 0.45085E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37229.61749754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88185745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02877801
eigenvalues EBANDS = -3102.93999408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.28372672 eV
energy without entropy = -476.25494871 energy(sigma->0) = -476.27413405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2883867E+02 (-0.1491329E+02)
number of electron 325.9999839 magnetization
augmentation part 8.7884184 magnetization
Broyden mixing:
rms(total) = 0.32186E+01 rms(broyden)= 0.32151E+01
rms(prec ) = 0.33840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37628.76406643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54239232
PAW double counting = 19968.74907048 -19300.05868260
entropy T*S EENTRO = -0.01418151
eigenvalues EBANDS = -2695.11479492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.44505588 eV
energy without entropy = -447.43087437 energy(sigma->0) = -447.44032871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1034983E+01 (-0.1350959E+02)
number of electron 325.9999832 magnetization
augmentation part 9.3707922 magnetization
Broyden mixing:
rms(total) = 0.18039E+01 rms(broyden)= 0.18004E+01
rms(prec ) = 0.19139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
1.2041 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37651.69313761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.60710818
PAW double counting = 25246.85797243 -24577.09304631
entropy T*S EENTRO = -0.02521173
eigenvalues EBANDS = -2675.34893014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.48003839 eV
energy without entropy = -448.45482666 energy(sigma->0) = -448.47163448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4032887E+01 (-0.8479512E+00)
number of electron 325.9999828 magnetization
augmentation part 9.0719157 magnetization
Broyden mixing:
rms(total) = 0.10583E+01 rms(broyden)= 0.10559E+01
rms(prec ) = 0.11096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
1.3237 1.0268 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37686.59416933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.68653112
PAW double counting = 30174.16521980 -29504.91931634
entropy T*S EENTRO = 0.00538220
eigenvalues EBANDS = -2640.00600562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44715137 eV
energy without entropy = -444.45253358 energy(sigma->0) = -444.44894544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5317519E+00 (-0.1650063E+01)
number of electron 325.9999826 magnetization
augmentation part 9.1673286 magnetization
Broyden mixing:
rms(total) = 0.59053E+00 rms(broyden)= 0.58946E+00
rms(prec ) = 0.63712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
1.8323 0.9243 0.4658 0.6645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37700.93270118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.72372968
PAW double counting = 32768.68878595 -32099.75221664
entropy T*S EENTRO = -0.05677328
eigenvalues EBANDS = -2626.80143077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91539946 eV
energy without entropy = -443.85862618 energy(sigma->0) = -443.89647503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2508546E+00 (-0.3242874E+00)
number of electron 325.9999823 magnetization
augmentation part 9.0619790 magnetization
Broyden mixing:
rms(total) = 0.62106E+00 rms(broyden)= 0.61919E+00
rms(prec ) = 0.65643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
1.7231 1.0735 1.0735 0.7764 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37711.14418720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.68574876
PAW double counting = 34691.24967142 -34022.08293565
entropy T*S EENTRO = 0.00325265
eigenvalues EBANDS = -2618.59130162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66454485 eV
energy without entropy = -443.66779750 energy(sigma->0) = -443.66562907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1396369E+00 (-0.8724900E+00)
number of electron 325.9999833 magnetization
augmentation part 9.4456895 magnetization
Broyden mixing:
rms(total) = 0.71144E+00 rms(broyden)= 0.70608E+00
rms(prec ) = 0.79386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
2.1770 1.0523 1.0523 0.6099 0.6099 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37719.01763948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02969522
PAW double counting = 34783.68030435 -34114.23949747
entropy T*S EENTRO = -0.00742103
eigenvalues EBANDS = -2611.46483013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80418174 eV
energy without entropy = -443.79676071 energy(sigma->0) = -443.80170806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2920449E+00 (-0.3112206E+00)
number of electron 325.9999828 magnetization
augmentation part 9.1653725 magnetization
Broyden mixing:
rms(total) = 0.28441E+00 rms(broyden)= 0.28068E+00
rms(prec ) = 0.30516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
2.1704 1.3341 1.0877 0.6351 0.6351 0.5372 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37724.72444652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12252992
PAW double counting = 35375.95018435 -34706.60906825
entropy T*S EENTRO = 0.00111257
eigenvalues EBANDS = -2606.46765572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51213686 eV
energy without entropy = -443.51324943 energy(sigma->0) = -443.51250771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5619549E-01 (-0.4589723E-01)
number of electron 325.9999833 magnetization
augmentation part 9.1442331 magnetization
Broyden mixing:
rms(total) = 0.38932E+00 rms(broyden)= 0.38702E+00
rms(prec ) = 0.41089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
2.1507 1.4773 1.0214 0.6351 0.6351 0.5541 0.3487 0.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37723.94916153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20523733
PAW double counting = 35292.60202961 -34623.20039703
entropy T*S EENTRO = -0.03857967
eigenvalues EBANDS = -2607.29027688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.45594137 eV
energy without entropy = -443.41736170 energy(sigma->0) = -443.44308148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4313414E-01 (-0.1393940E-01)
number of electron 325.9999830 magnetization
augmentation part 9.1940502 magnetization
Broyden mixing:
rms(total) = 0.18294E+00 rms(broyden)= 0.18137E+00
rms(prec ) = 0.19807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
2.2195 2.2195 0.7606 0.7606 0.8012 0.8012 0.4800 0.3214 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37724.05344762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19547073
PAW double counting = 35269.34072618 -34599.91713632
entropy T*S EENTRO = -0.01401294
eigenvalues EBANDS = -2607.17961406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.41280723 eV
energy without entropy = -443.39879429 energy(sigma->0) = -443.40813625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.5417267E-02 (-0.7168319E-02)
number of electron 325.9999830 magnetization
augmentation part 9.1575782 magnetization
Broyden mixing:
rms(total) = 0.20882E+00 rms(broyden)= 0.20836E+00
rms(prec ) = 0.22208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
2.2973 2.2973 1.0730 0.8608 0.8608 0.7763 0.7763 0.5107 0.3295 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37721.09652479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17797594
PAW double counting = 35050.58356999 -34381.07617475
entropy T*S EENTRO = -0.02837629
eigenvalues EBANDS = -2610.19390140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.41822450 eV
energy without entropy = -443.38984821 energy(sigma->0) = -443.40876574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6842452E-02 (-0.2546720E-02)
number of electron 325.9999829 magnetization
augmentation part 9.1579169 magnetization
Broyden mixing:
rms(total) = 0.12856E+00 rms(broyden)= 0.12836E+00
rms(prec ) = 0.13787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.3856 2.3856 1.5142 0.7884 0.7884 0.8036 0.7614 0.7614 0.5170 0.3297
0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37720.20185431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29749593
PAW double counting = 35014.73234831 -34345.20276391
entropy T*S EENTRO = -0.01965859
eigenvalues EBANDS = -2611.23215627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.41138205 eV
energy without entropy = -443.39172346 energy(sigma->0) = -443.40482918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8375144E-02 (-0.2304613E-02)
number of electron 325.9999827 magnetization
augmentation part 9.1516317 magnetization
Broyden mixing:
rms(total) = 0.65713E-01 rms(broyden)= 0.63060E-01
rms(prec ) = 0.68053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9752
2.2674 2.2674 1.8784 0.8092 0.8092 0.8347 0.8347 0.5531 0.5531 0.4949
0.3288 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37719.29535245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33285109
PAW double counting = 34980.21660947 -34310.68818303
entropy T*S EENTRO = 0.00844628
eigenvalues EBANDS = -2612.20933534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.41975719 eV
energy without entropy = -443.42820347 energy(sigma->0) = -443.42257262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7740228E-02 (-0.5592574E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1460307 magnetization
Broyden mixing:
rms(total) = 0.52142E-01 rms(broyden)= 0.51928E-01
rms(prec ) = 0.56165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
2.5327 2.5327 1.3752 0.8688 0.8688 0.8637 0.6559 0.6559 0.7489 0.5282
0.5282 0.3294 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37719.05983377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34388763
PAW double counting = 34983.10988462 -34313.58402580
entropy T*S EENTRO = -0.00862590
eigenvalues EBANDS = -2612.44399099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.42749742 eV
energy without entropy = -443.41887152 energy(sigma->0) = -443.42462212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5379954E-04 (-0.3926705E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1573953 magnetization
Broyden mixing:
rms(total) = 0.17853E-01 rms(broyden)= 0.17432E-01
rms(prec ) = 0.19751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.3858 2.3078 2.3078 1.0427 1.0427 0.8780 0.8780 0.7666 0.7666 0.6621
0.5139 0.3291 0.3958 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37718.53595424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33743367
PAW double counting = 34958.67520647 -34289.13709113
entropy T*S EENTRO = 0.00048612
eigenvalues EBANDS = -2612.98283890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.42755122 eV
energy without entropy = -443.42803734 energy(sigma->0) = -443.42771326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3920425E-02 (-0.2730602E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1628660 magnetization
Broyden mixing:
rms(total) = 0.14509E-01 rms(broyden)= 0.14363E-01
rms(prec ) = 0.16323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0610
2.5841 2.5841 2.5877 0.9428 0.9428 0.9413 0.9413 0.7654 0.7654 0.7718
0.7718 0.5113 0.3292 0.4037 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37717.67189484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34195575
PAW double counting = 34969.34967915 -34299.81597254
entropy T*S EENTRO = -0.00242287
eigenvalues EBANDS = -2613.84802308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43147164 eV
energy without entropy = -443.42904878 energy(sigma->0) = -443.43066402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2543929E-02 (-0.9337399E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1602710 magnetization
Broyden mixing:
rms(total) = 0.10503E-01 rms(broyden)= 0.10364E-01
rms(prec ) = 0.11618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.8251 2.8251 2.3704 1.4401 0.8811 0.8811 0.9389 0.9389 0.7665 0.7665
0.8550 0.8550 0.5126 0.3291 0.3991 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37716.70873114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33949820
PAW double counting = 34970.83279375 -34301.30288496
entropy T*S EENTRO = -0.00010617
eigenvalues EBANDS = -2614.80979204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43401557 eV
energy without entropy = -443.43390940 energy(sigma->0) = -443.43398018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1759347E-02 (-0.6772659E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1608950 magnetization
Broyden mixing:
rms(total) = 0.70444E-02 rms(broyden)= 0.70367E-02
rms(prec ) = 0.77018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
3.6994 2.6273 2.6273 1.5062 1.5062 0.9487 0.9487 0.7999 0.7999 0.7594
0.7594 0.7944 0.7755 0.5122 0.3292 0.4000 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37716.00626838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32771723
PAW double counting = 34966.82862327 -34297.29730141
entropy T*S EENTRO = -0.00120388
eigenvalues EBANDS = -2615.50254854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43577492 eV
energy without entropy = -443.43457104 energy(sigma->0) = -443.43537363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9696611E-03 (-0.1525746E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1604339 magnetization
Broyden mixing:
rms(total) = 0.50855E-02 rms(broyden)= 0.50804E-02
rms(prec ) = 0.55047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
4.5035 2.5847 2.5847 1.7865 1.1596 1.1596 0.9898 0.9898 0.8213 0.8213
0.7578 0.7578 0.7770 0.7770 0.5124 0.3292 0.4002 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37715.71911496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33386748
PAW double counting = 34970.20517122 -34300.67441757
entropy T*S EENTRO = -0.00166924
eigenvalues EBANDS = -2615.79578830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43674458 eV
energy without entropy = -443.43507534 energy(sigma->0) = -443.43618817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4634794E-03 (-0.1116820E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1603584 magnetization
Broyden mixing:
rms(total) = 0.73985E-02 rms(broyden)= 0.73209E-02
rms(prec ) = 0.79262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
5.3894 2.8134 2.2629 2.2629 1.1361 1.1361 0.9464 0.9464 1.0794 0.8174
0.8174 0.7615 0.7615 0.8154 0.8154 0.5123 0.3292 0.3999 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37715.52541797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33472920
PAW double counting = 34971.79191982 -34302.26001143
entropy T*S EENTRO = -0.00380623
eigenvalues EBANDS = -2615.98982825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43720806 eV
energy without entropy = -443.43340183 energy(sigma->0) = -443.43593932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3036495E-03 (-0.7277153E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1611111 magnetization
Broyden mixing:
rms(total) = 0.27476E-02 rms(broyden)= 0.26715E-02
rms(prec ) = 0.29474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
5.5323 2.6129 2.4441 2.4441 1.3251 1.3251 1.0027 1.0027 0.8176 0.8176
0.9625 0.7602 0.7602 0.7646 0.7646 0.3292 0.5122 0.6056 0.3998 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37715.40310515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33359690
PAW double counting = 34973.64755062 -34304.11617754
entropy T*S EENTRO = -0.00159451
eigenvalues EBANDS = -2616.11298882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43751171 eV
energy without entropy = -443.43591720 energy(sigma->0) = -443.43698021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.9957194E-04 (-0.2216910E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1605876 magnetization
Broyden mixing:
rms(total) = 0.20569E-02 rms(broyden)= 0.20373E-02
rms(prec ) = 0.22064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
6.7037 2.6592 2.6271 2.6271 1.3835 1.3835 1.0120 1.0120 0.8399 0.8399
0.9340 0.7804 0.7804 0.7922 0.7922 0.7538 0.7538 0.5122 0.3292 0.3998
0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37715.32877419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33359064
PAW double counting = 34972.05761892 -34302.52590595
entropy T*S EENTRO = -0.00256995
eigenvalues EBANDS = -2616.18677754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43761128 eV
energy without entropy = -443.43504134 energy(sigma->0) = -443.43675463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1000662E-03 (-0.1312749E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1609309 magnetization
Broyden mixing:
rms(total) = 0.12408E-02 rms(broyden)= 0.12252E-02
rms(prec ) = 0.13542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
6.9879 2.8803 2.6679 2.6679 1.7421 1.2727 1.2157 1.2157 1.0034 1.0034
0.8244 0.8244 0.7651 0.7651 0.8356 0.8356 0.3292 0.5122 0.6541 0.6541
0.3998 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37715.25926854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33292027
PAW double counting = 34973.10216240 -34303.57043597
entropy T*S EENTRO = -0.00193137
eigenvalues EBANDS = -2616.25636493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43771135 eV
energy without entropy = -443.43577998 energy(sigma->0) = -443.43706756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4443478E-04 (-0.8618062E-06)
number of electron 325.9999828 magnetization
augmentation part 9.1608538 magnetization
Broyden mixing:
rms(total) = 0.27063E-02 rms(broyden)= 0.26958E-02
rms(prec ) = 0.29110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
7.2347 2.8398 2.8398 2.7566 1.8320 1.3816 1.3816 1.0311 1.0311 0.9238
0.9238 0.8229 0.8229 0.7709 0.7709 0.7789 0.7789 0.6598 0.6598 0.5122
0.3292 0.3998 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37715.20483365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33249723
PAW double counting = 34972.50501734 -34302.97333696
entropy T*S EENTRO = -0.00160618
eigenvalues EBANDS = -2616.31070035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43775578 eV
energy without entropy = -443.43614960 energy(sigma->0) = -443.43722039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7781720E-05 (-0.3644005E-06)
number of electron 325.9999828 magnetization
augmentation part 9.1608538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23046.33333258
-Hartree energ DENC = -37715.18826580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33293494
PAW double counting = 34972.26376750 -34302.73211468
entropy T*S EENTRO = -0.00203302
eigenvalues EBANDS = -2616.32725930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.43776356 eV
energy without entropy = -443.43573054 energy(sigma->0) = -443.43708589
--------------------------------------------------------------------------------------------------------
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 -89.7847 2 -89.8268 3 -89.7837 4 -89.8053 5 -89.9959
6 -89.9661 7 -89.6631 8 -90.1195 9 -89.6795 10 -90.1129
11 -90.9765 12 -89.7557 13 -89.8129 14 -89.7685 15 -89.8675
16 -89.9146 17 -89.9089 18 -89.7948 19 -90.1067 20 -89.7851
21 -90.1156 22 -89.7814 23 -89.8422 24 -89.7837 25 -89.7883
26 -90.1520 27 -90.0131 28 -89.6463 29 -90.1233 30 -89.6818
31 -90.1151 32 -89.7609 33 -89.8118 34 -89.7668 35 -89.8622
36 -89.9056 37 -90.1624 38 -89.8371 39 -90.1056 40 -89.8493
41 -90.1196 42 -90.9137 43 -76.9733 44 -76.7840 45 -76.9001
46 -76.9019 47 -76.6930 48 -76.6326 49 -76.9002 50 -76.8998
51 -76.6049 52 -76.8063 53 -76.8948 54 -76.9002 55 -76.7195
56 -76.8988 57 -76.9019 58 -76.8974 59 -39.9677 60 -40.2026
61 -40.2341 62 -39.8767 63 -39.9413 64 -40.2307 65 -40.2043
66 -40.5151 67 -39.9368 68 -40.2122 69 -40.2299 70 -39.8805
71 -40.2317 72 -40.2008 73 -36.3411 74 -69.8460 75 -81.1830
76 -80.6844 77 -80.9115 78 -81.2399 79 -76.7678 80 -79.2616
E-fermi : -0.7670 XC(G=0): -5.5349 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.5631 2.00000
3 -24.9712 2.00000
4 -24.7258 2.00000
5 -22.4154 2.00000
6 -21.6382 2.00000
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142 -2.3134 2.00000
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149 -2.1791 2.00000
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158 -1.3797 2.00013
159 -1.1828 2.01228
160 -0.9762 2.05856
161 -0.9225 1.96824
162 -0.9066 1.91840
163 -0.7058 0.50823
164 -0.6071 0.02012
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184 2.1152 -0.00000
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186 2.2448 -0.00000
187 2.2660 -0.00000
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200 3.1733 -0.00000
201 3.2056 -0.00000
202 3.2192 -0.00000
203 3.2295 -0.00000
204 3.2453 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.5674 2.00000
3 -24.9708 2.00000
4 -24.7251 2.00000
5 -22.4147 2.00000
6 -21.4811 2.00000
7 -21.4796 2.00000
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10 -21.4103 2.00000
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14 -20.8677 2.00000
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19 -20.6622 2.00000
20 -20.5569 2.00000
21 -20.5464 2.00000
22 -20.2322 2.00000
23 -16.3958 2.00000
24 -11.7978 2.00000
25 -11.7853 2.00000
26 -11.2027 2.00000
27 -11.1702 2.00000
28 -11.0389 2.00000
29 -10.9088 2.00000
30 -10.7918 2.00000
31 -10.7810 2.00000
32 -10.7665 2.00000
33 -10.6330 2.00000
34 -10.5617 2.00000
35 -10.5261 2.00000
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39 -10.2389 2.00000
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50 -8.8955 2.00000
51 -8.6629 2.00000
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144 -2.7972 2.00000
145 -2.6369 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 -24.9709 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 28975.51132-34474.63165 28545.38807 171.98227 -94.67215 -0.76492
Hartree 33402.63028-28169.84349 32482.12960 102.67559 -54.99945 11.16432
E(xc) -1327.96070 -1329.08778 -1327.00980 0.20746 -0.05146 -0.12215
Local -66643.78973 58382.16921-65253.97070 -272.19462 135.42716 -19.36411
n-local 895.54301 914.15996 910.53170 0.76796 -3.13903 1.97931
augment -22.78033 -21.52447 -24.40271 -0.35657 1.99921 1.69690
Kinetic 4576.47902 4531.57069 4503.24316 -2.07681 17.02323 2.75171
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1895292 -22.6308703 -19.5340211 1.0052855 1.5875156 -2.6589418
in kB 0.1443753 -17.2392282 -14.8801811 0.7657835 1.2093014 -2.0254680
external PRESSURE = -10.6583447 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.875E+00 0.465E+01 0.120E-03 0.433E-03 -.560E-04
-.343E+02 -.118E+03 0.207E+02 0.397E+02 0.124E+03 -.209E+02 -.549E+01 -.594E+01 -.291E-01 -.315E-03 -.397E-03 -.286E-04
0.376E+02 -.833E+02 0.283E+02 -.428E+02 0.842E+02 -.326E+02 0.517E+01 -.966E+00 0.431E+01 0.184E-03 -.290E-03 0.433E-03
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.825E+00 -.468E+01 0.950E-04 0.429E-03 0.389E-04
-.415E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.358E+02 -.529E+01 0.868E+00 0.470E+01 0.138E-03 0.183E-03 -.127E-03
0.337E+02 -.842E+02 -.331E+02 -.387E+02 0.851E+02 0.375E+02 0.496E+01 -.910E+00 -.443E+01 -.121E-03 -.318E-03 0.264E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.103E-03 0.183E-03 0.933E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.351E+02 -.527E+01 0.839E+00 0.466E+01 0.830E-04 0.435E-03 -.364E-04
0.119E+02 -.964E+02 -.177E+02 -.125E+02 0.986E+02 0.181E+02 -.188E+00 0.132E+01 0.402E+00 0.125E-02 -.562E-02 -.201E-02
0.321E+02 -.475E+03 -.730E+02 -.390E+02 0.484E+03 0.788E+02 0.730E+01 -.886E+01 -.599E+01 0.421E-02 -.216E-02 -.658E-02
-.224E+03 -.768E+03 -.717E+02 0.268E+03 0.783E+03 0.646E+02 -.443E+02 -.150E+02 0.696E+01 -.166E-02 -.249E-02 -.360E-02
0.387E+02 -.762E+03 0.367E+03 -.402E+02 0.784E+03 -.410E+03 0.189E+01 -.229E+02 0.431E+02 0.366E-02 -.145E-02 0.353E-02
0.532E+02 -.788E+03 -.335E+03 -.655E+02 0.806E+03 0.380E+03 0.122E+02 -.174E+02 -.447E+02 -.114E-03 -.384E-02 -.219E-02
0.216E+03 -.740E+03 0.541E+01 -.254E+03 0.752E+03 0.489E+01 0.374E+02 -.126E+02 -.979E+01 0.987E-03 -.265E-02 -.338E-03
0.566E+02 -.836E+03 -.929E+02 -.590E+02 0.863E+03 0.964E+02 0.256E+01 -.297E+02 -.361E+01 0.191E-02 -.697E-02 -.332E-02
-.198E+03 -.848E+03 0.258E+03 0.204E+03 0.859E+03 -.267E+03 -.590E+01 -.121E+02 0.837E+01 0.681E-03 -.126E-01 0.146E-03
-----------------------------------------------------------------------------------------------
-.100E+03 0.380E+02 0.311E+02 0.000E+00 0.125E-11 -.114E-12 0.100E+03 -.380E+02 -.309E+02 0.141E-01 -.504E-02 -.146E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50358 7.78460 0.68144 -0.000439 -0.002621 0.009143
6.50750 9.75611 4.81658 -0.000531 -0.002215 0.013660
0.75530 7.78065 2.08874 0.003051 -0.006395 -0.007309
0.75786 9.70710 3.44436 -0.008878 0.006533 -0.015956
6.56907 13.71789 4.73254 0.026295 -0.017347 -0.035902
0.79004 13.60974 3.32312 -0.017333 0.031656 -0.017546
6.49741 11.61482 0.71523 -0.029214 0.031559 0.010008
6.47565 5.81203 4.79113 0.001220 -0.000041 -0.008231
0.75990 11.60954 2.08547 0.008330 -0.002953 -0.015061
0.72748 5.79380 3.40248 0.001297 -0.007434 0.006317
2.62134 16.61316 5.66763 -0.775556 0.869290 -0.726935
6.50583 7.79685 6.11966 0.004218 0.001409 0.005572
6.50806 9.72405 10.17562 -0.001306 0.009330 0.017703
0.75697 7.81539 7.52117 0.000843 -0.002950 0.007839
0.76522 9.79919 8.80674 -0.001775 -0.014959 -0.024873
6.52460 13.60255 10.29171 -0.103277 -0.035159 -0.025134
0.77075 13.68733 8.92181 -0.218701 -1.415865 0.850403
6.51892 11.75552 6.08519 0.002428 -0.033258 0.018091
6.47567 5.79281 10.21549 0.006691 -0.004914 -0.007808
0.76686 11.78488 7.49454 -0.029008 -0.124511 -0.031961
0.72907 5.81826 8.83239 0.005947 -0.002578 -0.002102
2.67153 7.78455 0.68257 0.004009 -0.002455 0.007600
2.67788 9.74330 4.81000 0.001600 0.006196 -0.003787
4.58810 7.78686 2.08775 0.001034 0.005870 -0.001065
4.59511 9.71501 3.44374 0.005152 0.014849 -0.001965
2.69922 13.64736 4.69865 -0.000181 0.096332 -0.027556
4.64298 13.67738 3.36947 0.054749 -0.112123 -0.103599
2.69489 11.61007 0.73061 0.028744 0.039600 0.010991
2.64316 5.80538 4.79003 0.006999 -0.003754 -0.019269
4.60443 11.64971 2.13229 -0.008845 -0.058433 -0.010159
4.55965 5.79915 3.40255 0.005449 -0.003783 0.012950
2.67003 7.78874 6.11877 0.000133 0.008854 0.013578
2.68262 9.72562 10.18001 -0.001149 0.009737 0.020247
4.58756 7.80329 7.51402 0.005569 -0.001988 -0.008121
4.59498 9.77804 8.80236 -0.004741 -0.001800 -0.002090
2.68879 13.59525 10.31180 -0.014095 -0.040275 -0.031546
4.59034 13.67901 8.90817 -0.036646 0.030547 0.143396
2.68483 11.72931 6.09167 0.004312 -0.014864 0.064285
2.64434 5.79294 10.21679 0.002674 -0.006296 -0.007804
4.60242 11.76044 7.49290 0.005911 0.025412 -0.015871
4.55959 5.81200 8.83134 0.003565 -0.005997 0.004780
4.60939 16.71935 8.04768 0.119821 -0.017293 0.046859
2.61628 14.98675 5.69126 0.678750 -0.100465 -0.354017
0.86190 14.93321 2.28191 -0.004566 -0.025913 0.064248
2.55989 4.50509 5.86192 0.003858 0.013605 0.002702
0.64260 4.48508 2.34094 0.000117 0.003644 -0.007274
2.77553 14.92222 0.50387 0.042413 -0.036904 -0.041646
0.90162 15.12751 8.30672 -0.829629 4.347618 -2.450100
2.55950 4.48785 0.44509 0.000371 0.002190 0.004678
0.64531 4.53378 7.74223 -0.000176 -0.000451 -0.007953
6.57578 15.03369 5.73723 -0.082566 0.061977 0.081554
4.72064 14.94444 2.26454 -0.068348 0.040205 0.187475
6.39045 4.51430 5.86594 0.001705 0.008098 0.002109
4.47672 4.49117 2.33967 0.000858 0.009208 -0.004012
6.60566 14.93624 0.47788 0.061289 -0.032114 -0.063222
4.54439 15.09471 8.04432 -0.098333 -0.185331 0.003669
6.39197 4.48797 0.44409 -0.000694 0.005032 0.005695
4.47525 4.52449 7.74490 0.000982 0.002875 -0.007967
0.09520 15.03802 1.63123 -0.003439 -0.014809 -0.000028
7.15076 4.43090 6.51836 0.000795 -0.004006 -0.003434
1.40108 4.39537 1.68895 0.000700 -0.004012 0.001429
2.00989 15.03586 1.15537 -0.007021 -0.005599 -0.020724
0.42990 15.91386 7.76671 1.209386 -2.585887 1.691336
7.14992 4.39899 1.09713 -0.000097 -0.005546 -0.005905
1.40707 4.44177 7.09259 -0.000939 -0.005573 0.002894
7.25896 15.73547 5.72020 -0.032554 -0.032083 -0.214552
3.93795 15.05210 1.63218 -0.018086 -0.021003 -0.011872
3.31893 4.42076 6.51528 0.002562 -0.004423 -0.004680
5.23489 4.40121 1.68711 -0.000921 -0.003221 0.003766
5.84522 15.03620 1.13953 -0.018722 0.004023 -0.011527
3.31834 4.39908 1.09691 -0.001445 -0.003561 -0.003269
5.23633 4.43752 7.09363 0.001378 -0.007315 0.001718
3.42874 18.80042 6.99360 -0.781831 3.500994 0.879269
3.54897 17.38772 6.86700 0.457649 0.213023 -0.216791
6.11946 17.13462 7.81688 0.469584 0.182266 -0.137170
2.56442 17.25705 4.20131 0.311002 -0.794126 0.148949
4.21759 17.23754 9.49416 -0.136374 0.077656 0.097821
1.09676 16.88205 6.09895 -1.138886 0.195743 0.499244
3.30011 19.99148 7.20004 0.193329 -3.242692 -0.180744
4.30720 18.43102 5.52893 0.729528 -0.798037 -0.043444
-----------------------------------------------------------------------------------
total drift: 0.037593 0.015437 0.104185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.4377635648 eV
energy without entropy= -443.4357305435 energy(sigma->0) = -443.43708589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.924 0.164 1.792
6 0.708 0.930 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.060 1.725
10 0.706 0.917 0.149 1.771
11 0.629 0.950 0.481 2.060
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.705
15 0.723 0.920 0.060 1.703
16 0.712 0.924 0.150 1.786
17 0.705 0.947 0.212 1.864
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.921 0.055 1.702
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.917 0.158 1.781
27 0.709 0.922 0.151 1.781
28 0.726 0.940 0.059 1.725
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 1.771
32 0.725 0.927 0.057 1.709
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 0.711 0.923 0.151 1.785
37 0.705 0.907 0.160 1.772
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.149 1.771
42 0.628 0.964 0.499 2.092
43 1.241 2.963 0.006 4.209
44 1.247 2.935 0.009 4.191
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 4.191
48 1.231 2.960 0.007 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.242 2.947 0.010 4.198
52 1.246 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.237 2.971 0.005 4.213
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 0.143
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 0.120 0.004 0.000 0.124
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 0.099 0.003 0.000 0.102
74 1.008 2.066 0.009 3.083
75 1.473 3.758 0.006 5.237
76 1.476 3.742 0.006 5.224
77 1.475 3.749 0.006 5.231
78 1.470 3.769 0.005 5.245
79 1.476 3.673 0.003 5.151
80 1.502 3.586 0.002 5.090
--------------------------------------------------
tot 61.76 110.37 5.05 177.18
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 817.748
User time (sec): 815.488
System time (sec): 2.260
Elapsed time (sec): 817.945
Maximum memory used (kb): 1577992.
Average memory used (kb): N/A
Minor page faults: 171952
Major page faults: 0
Voluntary context switches: 9412