iterations/neb0_image06_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 0.308 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 1.66 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.306- 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 2.37
8 0.845 0.230 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 0.341 0.656 0.522- 76 1.60 78 1.62 43 1.63 74 1.71 80 2.19
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 1 2.36 15 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 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.102 0.541 0.823- 48 1.57 16 2.36 36 2.37 20 2.38
18 0.851 0.464 0.561- 2 2.37 20 2.38 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- 18 2.38 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 0.308 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 0.193- 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 0.351 0.539 0.434- 43 1.67 6 2.35 27 2.36 38 2.37
27 0.606 0.541 0.312- 52 1.68 26 2.36 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 2.37 31 2.37 32 2.39
30 0.601 0.461 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 2.38
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 0.952- 47 1.68 28 2.35 37 2.37 17 2.37
37 0.600 0.540 0.821- 56 1.66 36 2.37 16 2.38 40 2.38
38 0.351 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 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.660 0.743- 75 1.58 77 1.58 56 1.62 74 1.73
43 0.336 0.591 0.527- 11 1.63 26 1.67
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 1.68
48 0.115 0.599 0.772- 63 1.05 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 0.862 0.593 0.533- 66 0.98 5 1.66
52 0.617 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 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.597 0.742- 42 1.62 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 0.013 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 0.712- 48 1.05
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 0.530- 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 0.445 0.746 0.646- 79 1.10
74 0.460 0.687 0.635- 11 1.71 42 1.73
75 0.796 0.678 0.721- 42 1.58
76 0.318 0.681 0.388- 11 1.60
77 0.547 0.681 0.876- 42 1.58
78 0.143 0.666 0.569- 11 1.62
79 0.433 0.789 0.663- 73 1.10
80 0.559 0.711 0.496- 11 2.19
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)
0.848919570 0.307559420 0.062763640
0.849483490 0.385265950 0.444376240
0.098807300 0.307357380 0.192590390
0.099114960 0.383381880 0.317774910
0.858123120 0.541940710 0.437249930
0.103024950 0.537448370 0.306178410
0.847598860 0.458793720 0.066219230
0.845279660 0.229663180 0.442095630
0.099204270 0.458471500 0.192260060
0.095127140 0.228924730 0.313917840
0.341491350 0.655809280 0.522440230
0.849330360 0.307993300 0.564842890
0.849313930 0.384191250 0.938922380
0.099072020 0.308895520 0.694196740
0.100113570 0.387329210 0.812798330
0.851813250 0.537225680 0.949693930
0.101563620 0.540819630 0.822923050
0.850934370 0.464244160 0.561160540
0.845275880 0.228901870 0.942551970
0.100431570 0.465682860 0.691186830
0.095398080 0.229973280 0.815020420
0.348908650 0.307569800 0.062883420
0.349694110 0.384698690 0.443696750
0.598987350 0.307699200 0.192521180
0.599936270 0.383804880 0.317795680
0.351460210 0.538907800 0.433682920
0.606042780 0.540843550 0.311857450
0.352436050 0.458580800 0.067895930
0.345067700 0.229362300 0.441986930
0.601206830 0.460510400 0.197827870
0.595207370 0.229224500 0.313993870
0.348594130 0.307628130 0.564724280
0.350482140 0.384276060 0.939403840
0.598885200 0.308296340 0.693349690
0.599833130 0.386324540 0.812166370
0.351734720 0.536880850 0.951807460
0.599587390 0.540396900 0.821468030
0.350661580 0.463112000 0.561736850
0.345352050 0.228916690 0.942697600
0.600837920 0.464565910 0.691073660
0.595256800 0.229657800 0.814870070
0.600715440 0.660429450 0.743215820
0.336434080 0.591492430 0.526694110
0.112683800 0.589681340 0.209981780
0.334256100 0.177936880 0.540733470
0.084037480 0.177213810 0.215986560
0.362627870 0.589372280 0.046642540
0.115134800 0.598745150 0.771900490
0.334232480 0.177382730 0.041071110
0.084436400 0.179295380 0.714249740
0.862200220 0.593047640 0.532504100
0.616547540 0.590454020 0.208718870
0.834088060 0.178348580 0.541137710
0.584410010 0.177567350 0.215888330
0.862014230 0.589947600 0.044057530
0.593447710 0.596535360 0.742162720
0.834317330 0.177378190 0.040954780
0.584195630 0.178823900 0.714549700
0.012589340 0.593936490 0.149992190
0.933291250 0.175070090 0.601332730
0.183016810 0.173679670 0.155836390
0.262575900 0.593815840 0.106716570
0.069884880 0.628494330 0.712153980
0.933245340 0.173840910 0.101177150
0.183866040 0.175608200 0.654354340
0.949108040 0.621371330 0.530091050
0.514244740 0.594705860 0.150475600
0.433282190 0.174612470 0.601021520
0.683364730 0.173998430 0.155710680
0.762953090 0.593857200 0.105253710
0.433259530 0.173884930 0.101205650
0.683514600 0.175374300 0.654472990
0.445464320 0.745833750 0.646290850
0.460231910 0.686903690 0.634995790
0.796161960 0.677729900 0.721302060
0.317839850 0.681436230 0.388226370
0.547458120 0.680568180 0.876386010
0.142831450 0.665666470 0.569038120
0.433020020 0.788517350 0.662893370
0.559465720 0.710746620 0.496271390
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)
0.84891957 0.30755942 0.06276364
0.84948349 0.38526595 0.44437624
0.09880730 0.30735738 0.19259039
0.09911496 0.38338188 0.31777491
0.85812312 0.54194071 0.43724993
0.10302495 0.53744837 0.30617841
0.84759886 0.45879372 0.06621923
0.84527966 0.22966318 0.44209563
0.09920427 0.45847150 0.19226006
0.09512714 0.22892473 0.31391784
0.34149135 0.65580928 0.52244023
0.84933036 0.30799330 0.56484289
0.84931393 0.38419125 0.93892238
0.09907202 0.30889552 0.69419674
0.10011357 0.38732921 0.81279833
0.85181325 0.53722568 0.94969393
0.10156362 0.54081963 0.82292305
0.85093437 0.46424416 0.56116054
0.84527588 0.22890187 0.94255197
0.10043157 0.46568286 0.69118683
0.09539808 0.22997328 0.81502042
0.34890865 0.30756980 0.06288342
0.34969411 0.38469869 0.44369675
0.59898735 0.30769920 0.19252118
0.59993627 0.38380488 0.31779568
0.35146021 0.53890780 0.43368292
0.60604278 0.54084355 0.31185745
0.35243605 0.45858080 0.06789593
0.34506770 0.22936230 0.44198693
0.60120683 0.46051040 0.19782787
0.59520737 0.22922450 0.31399387
0.34859413 0.30762813 0.56472428
0.35048214 0.38427606 0.93940384
0.59888520 0.30829634 0.69334969
0.59983313 0.38632454 0.81216637
0.35173472 0.53688085 0.95180746
0.59958739 0.54039690 0.82146803
0.35066158 0.46311200 0.56173685
0.34535205 0.22891669 0.94269760
0.60083792 0.46456591 0.69107366
0.59525680 0.22965780 0.81487007
0.60071544 0.66042945 0.74321582
0.33643408 0.59149243 0.52669411
0.11268380 0.58968134 0.20998178
0.33425610 0.17793688 0.54073347
0.08403748 0.17721381 0.21598656
0.36262787 0.58937228 0.04664254
0.11513480 0.59874515 0.77190049
0.33423248 0.17738273 0.04107111
0.08443640 0.17929538 0.71424974
0.86220022 0.59304764 0.53250410
0.61654754 0.59045402 0.20871887
0.83408806 0.17834858 0.54113771
0.58441001 0.17756735 0.21588833
0.86201423 0.58994760 0.04405753
0.59344771 0.59653536 0.74216272
0.83431733 0.17737819 0.04095478
0.58419563 0.17882390 0.71454970
0.01258934 0.59393649 0.14999219
0.93329125 0.17507009 0.60133273
0.18301681 0.17367967 0.15583639
0.26257590 0.59381584 0.10671657
0.06988488 0.62849433 0.71215398
0.93324534 0.17384091 0.10117715
0.18386604 0.17560820 0.65435434
0.94910804 0.62137133 0.53009105
0.51424474 0.59470586 0.15047560
0.43328219 0.17461247 0.60102152
0.68336473 0.17399843 0.15571068
0.76295309 0.59385720 0.10525371
0.43325953 0.17388493 0.10120565
0.68351460 0.17537430 0.65447299
0.44546432 0.74583375 0.64629085
0.46023191 0.68690369 0.63499579
0.79616196 0.67772990 0.72130206
0.31783985 0.68143623 0.38822637
0.54745812 0.68056818 0.87638601
0.14283145 0.66566647 0.56903812
0.43302002 0.78851735 0.66289337
0.55946572 0.71074662 0.49627139
position of ions in cartesian coordinates (Angst):
6.50535556 7.78931138 0.68018589
6.50967693 9.75732250 4.81582085
0.75717022 7.78419448 2.08715213
0.75952785 9.70960617 3.44380932
6.57588328 13.72529881 4.73859118
0.78949049 13.61152491 3.31813504
6.49523482 11.61950151 0.71763501
6.47746256 5.81649563 4.79110529
0.76021224 11.61134090 2.08357226
0.72896879 5.79779350 3.40200925
2.61688236 16.60915699 5.66182061
6.50850348 7.80029991 6.12134926
6.50837758 9.73010444 10.17534595
0.75919880 7.82314972 7.52319056
0.76718030 9.80957704 8.80850683
6.52753012 13.60588502 10.29208004
0.77829218 13.69690611 8.91823105
6.52079517 11.75754044 6.08144267
6.47743360 5.79721454 10.21468076
0.76961716 11.79397725 7.49057139
0.73104503 5.82434928 8.83258820
2.67372188 7.78957427 0.68148397
2.67974093 9.74295596 4.80845704
4.59009996 7.79285148 2.08640208
4.59737163 9.72031915 3.44403441
2.69327474 13.64848672 4.69993456
4.64416643 13.69751192 3.37968027
2.70075269 11.61410906 0.73580585
2.64428829 5.80887548 4.78992728
4.60710806 11.66297849 2.14391206
4.56113360 5.80538553 3.40283321
2.67131168 7.79105155 6.12006385
2.68577969 9.73225235 10.18056366
4.58931718 7.80797477 7.51401086
4.59658126 9.78413256 8.80165811
2.69537833 13.59715178 10.31498491
4.59469813 13.68619997 8.90246262
2.68715475 11.72886713 6.08768830
2.64646729 5.79758987 10.21625899
4.60428106 11.76568915 7.48934493
4.56151238 5.81635937 8.83095881
4.60334249 16.72616834 8.05442308
2.57812800 14.98025558 5.70792101
0.86350723 14.93438755 2.27562715
2.56143792 4.50646501 5.86006921
0.64398761 4.48815239 2.34070251
2.77885363 14.92656024 0.50547733
0.88228949 15.16393942 8.36528630
2.56125692 4.49243050 0.44509830
0.64704458 4.54087065 7.74051014
6.60712651 15.01964314 5.77088538
4.72466545 14.95395660 2.26194066
6.39170021 4.51689181 5.86445006
4.47839235 4.49710622 2.33963796
6.60570125 14.94113091 0.47746291
4.54764915 15.10797383 8.04301036
6.39345713 4.49231552 0.44383760
4.47674953 4.52892986 7.74376088
0.09647337 15.04215433 1.62550436
7.15190418 4.43386011 6.51679914
1.40247612 4.39864606 1.68883948
2.01214538 15.03909873 1.15651522
0.53553482 15.91737310 7.71779784
7.15155236 4.40272965 1.09648308
1.40898385 4.44748839 7.09140811
7.27310982 15.73697458 5.74473453
3.94070887 15.06163955 1.63074320
3.32028475 4.42227034 6.51342648
5.23669226 4.40671904 1.68747712
5.84658582 15.04014622 1.14066182
3.32011110 4.40384451 1.09679194
5.23784073 4.44156460 7.09269396
3.41363763 18.88913472 7.00402198
3.52680315 17.39666023 6.88161448
6.10106872 17.16432299 7.81693796
2.43563855 17.25819025 4.20731011
4.19522632 17.23620584 9.49762305
1.09453168 16.85880215 6.16681406
3.31827572 19.97014811 7.18394780
4.28724176 18.00051105 5.37822208
--------------------------------------------------------------------------------------------------------
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 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103190E+04 (-0.1160041E+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 = 23393.51455974
-Hartree energ DENC = -37573.30834155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15181771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01080008
eigenvalues EBANDS = -527.26601970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.19016916 eV
energy without entropy = 2103.17936908 energy(sigma->0) = 2103.18656914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239294E+04 (-0.2149978E+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 = 23393.51455974
-Hartree energ DENC = -37573.30834155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15181771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00767650
eigenvalues EBANDS = -2766.55727579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.10421051 eV
energy without entropy = -136.11188701 energy(sigma->0) = -136.10676934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3262567E+03 (-0.3211122E+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 = 23393.51455974
-Hartree energ DENC = -37573.30834155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15181771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02740615
eigenvalues EBANDS = -3092.77893058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.36094796 eV
energy without entropy = -462.33354180 energy(sigma->0) = -462.35181257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1304437E+02 (-0.1299541E+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 = 23393.51455974
-Hartree energ DENC = -37573.30834155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15181771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02642314
eigenvalues EBANDS = -3105.82428619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.40532055 eV
energy without entropy = -475.37889741 energy(sigma->0) = -475.39651284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4670776E+00 (-0.4668200E+00)
number of electron 325.9999728 magnetization
augmentation part 12.2484185 magnetization
Broyden mixing:
rms(total) = 0.43124E+01 rms(broyden)= 0.43092E+01
rms(prec ) = 0.45074E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -37573.30834155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15181771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02644353
eigenvalues EBANDS = -3106.29134345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.87239820 eV
energy without entropy = -475.84595467 energy(sigma->0) = -475.86358369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2800004E+02 (-0.1499100E+02)
number of electron 325.9999774 magnetization
augmentation part 9.1138273 magnetization
Broyden mixing:
rms(total) = 0.28811E+01 rms(broyden)= 0.28787E+01
rms(prec ) = 0.29767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
0.8308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -37977.50880297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.75291267
PAW double counting = 19954.89865360 -19286.16805011
entropy T*S EENTRO = -0.08269896
eigenvalues EBANDS = -2694.16080603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.87235785 eV
energy without entropy = -447.78965889 energy(sigma->0) = -447.84479153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.2532238E+01 (-0.4996459E+01)
number of electron 325.9999768 magnetization
augmentation part 9.2374482 magnetization
Broyden mixing:
rms(total) = 0.15009E+01 rms(broyden)= 0.14992E+01
rms(prec ) = 0.15773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
1.2322 0.6636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38006.68842381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.13340775
PAW double counting = 26241.15224342 -25571.76227202
entropy T*S EENTRO = -0.03468992
eigenvalues EBANDS = -2665.53681901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34011964 eV
energy without entropy = -445.30542972 energy(sigma->0) = -445.32855633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1910950E+00 (-0.2258853E+01)
number of electron 325.9999786 magnetization
augmentation part 8.9662007 magnetization
Broyden mixing:
rms(total) = 0.93898E+00 rms(broyden)= 0.93490E+00
rms(prec ) = 0.98422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
1.4707 1.1220 0.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38033.05146100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.76889615
PAW double counting = 30782.60969326 -30113.49252106
entropy T*S EENTRO = 0.00360589
eigenvalues EBANDS = -2642.76586182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53121464 eV
energy without entropy = -445.53482053 energy(sigma->0) = -445.53241660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1055018E+01 (-0.3523291E+00)
number of electron 325.9999787 magnetization
augmentation part 9.0145277 magnetization
Broyden mixing:
rms(total) = 0.62320E+00 rms(broyden)= 0.62275E+00
rms(prec ) = 0.66603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
1.7556 1.0585 1.0585 0.5760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38047.54552809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.56672022
PAW double counting = 33410.53694317 -32741.24287111
entropy T*S EENTRO = 0.00365874
eigenvalues EBANDS = -2629.19155390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47619704 eV
energy without entropy = -444.47985577 energy(sigma->0) = -444.47741662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2979850E+00 (-0.5963696E+00)
number of electron 325.9999768 magnetization
augmentation part 9.4025752 magnetization
Broyden mixing:
rms(total) = 0.56772E+00 rms(broyden)= 0.56192E+00
rms(prec ) = 0.62273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.2645 0.9778 0.9778 0.6140 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38062.22568826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80570152
PAW double counting = 34211.42007829 -33541.79624580
entropy T*S EENTRO = -0.05234296
eigenvalues EBANDS = -2615.72614873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17821200 eV
energy without entropy = -444.12586904 energy(sigma->0) = -444.16076435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3739703E-01 (-0.4174340E+00)
number of electron 325.9999784 magnetization
augmentation part 9.0966699 magnetization
Broyden mixing:
rms(total) = 0.31186E+00 rms(broyden)= 0.30638E+00
rms(prec ) = 0.35182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
2.3390 1.1464 1.1464 0.6224 0.5421 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38074.28881727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25465488
PAW double counting = 35153.37362145 -34483.98443335
entropy T*S EENTRO = 0.02104683
eigenvalues EBANDS = -2604.91332145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14081497 eV
energy without entropy = -444.16186179 energy(sigma->0) = -444.14783057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.6686560E-01 (-0.1976646E+00)
number of electron 325.9999773 magnetization
augmentation part 9.2901794 magnetization
Broyden mixing:
rms(total) = 0.34522E+00 rms(broyden)= 0.34232E+00
rms(prec ) = 0.38219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
2.4012 1.8515 0.9494 0.9494 0.6596 0.5706 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38078.23637912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35856533
PAW double counting = 35090.57084293 -34421.08439105
entropy T*S EENTRO = -0.05509013
eigenvalues EBANDS = -2601.02393127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07394937 eV
energy without entropy = -444.01885924 energy(sigma->0) = -444.05558599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.6686012E-01 (-0.4981711E-01)
number of electron 325.9999781 magnetization
augmentation part 9.1436368 magnetization
Broyden mixing:
rms(total) = 0.97003E-01 rms(broyden)= 0.92194E-01
rms(prec ) = 0.10481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.3896 2.3896 0.8977 0.8977 0.7841 0.7841 0.5159 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38080.34226918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63058268
PAW double counting = 35134.28451597 -34464.81395775
entropy T*S EENTRO = -0.02416850
eigenvalues EBANDS = -2599.13822641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00708924 eV
energy without entropy = -443.98292074 energy(sigma->0) = -443.99903308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1222085E-01 (-0.1256496E-01)
number of electron 325.9999777 magnetization
augmentation part 9.1960030 magnetization
Broyden mixing:
rms(total) = 0.72889E-01 rms(broyden)= 0.72269E-01
rms(prec ) = 0.82600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.5615 2.5615 1.0137 1.0137 0.7713 0.7713 0.6450 0.5760 0.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38080.61652795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65532197
PAW double counting = 35022.78489506 -34353.25657574
entropy T*S EENTRO = -0.03848742
eigenvalues EBANDS = -2598.94436996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01931010 eV
energy without entropy = -443.98082268 energy(sigma->0) = -444.00648096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.8827441E-03 (-0.2529075E-02)
number of electron 325.9999780 magnetization
augmentation part 9.1658558 magnetization
Broyden mixing:
rms(total) = 0.39985E-01 rms(broyden)= 0.39168E-01
rms(prec ) = 0.43472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.6322 2.6322 0.9805 0.9805 0.8560 0.8560 0.6615 0.6615 0.5673 0.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38080.36441405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71052788
PAW double counting = 34982.44340964 -34312.91118755
entropy T*S EENTRO = -0.02746401
eigenvalues EBANDS = -2599.26573320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01842735 eV
energy without entropy = -443.99096334 energy(sigma->0) = -444.00927268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1305459E-02 (-0.5051203E-03)
number of electron 325.9999779 magnetization
augmentation part 9.1753288 magnetization
Broyden mixing:
rms(total) = 0.11482E-01 rms(broyden)= 0.11337E-01
rms(prec ) = 0.13695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.6665 2.6665 1.0954 1.0954 0.8989 0.8989 0.7313 0.7313 0.6241 0.6241
0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38080.40681421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72209290
PAW double counting = 34956.75590320 -34287.22118765
entropy T*S EENTRO = -0.03078381
eigenvalues EBANDS = -2599.23537719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01973281 eV
energy without entropy = -443.98894901 energy(sigma->0) = -444.00947154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3073448E-02 (-0.4524279E-03)
number of electron 325.9999778 magnetization
augmentation part 9.1902663 magnetization
Broyden mixing:
rms(total) = 0.43085E-01 rms(broyden)= 0.42900E-01
rms(prec ) = 0.49317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.8728 2.4302 1.4673 1.4673 0.9797 0.9797 0.8643 0.7273 0.7273 0.6220
0.5906 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38080.12928132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71330126
PAW double counting = 34929.08076540 -34259.54294208
entropy T*S EENTRO = -0.03537320
eigenvalues EBANDS = -2599.50571026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02280626 eV
energy without entropy = -443.98743305 energy(sigma->0) = -444.01101519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.8532797E-04 (-0.3876992E-03)
number of electron 325.9999779 magnetization
augmentation part 9.1738112 magnetization
Broyden mixing:
rms(total) = 0.86202E-02 rms(broyden)= 0.77375E-02
rms(prec ) = 0.95386E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
3.0592 2.5233 2.3559 1.0600 1.0600 0.9354 0.9354 0.6685 0.6685 0.7893
0.7100 0.5679 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38079.78308037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73569319
PAW double counting = 34934.03777312 -34264.51031322
entropy T*S EENTRO = -0.02944766
eigenvalues EBANDS = -2599.86977993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02272093 eV
energy without entropy = -443.99327327 energy(sigma->0) = -444.01290504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2592194E-02 (-0.7404184E-04)
number of electron 325.9999779 magnetization
augmentation part 9.1730936 magnetization
Broyden mixing:
rms(total) = 0.90996E-02 rms(broyden)= 0.90504E-02
rms(prec ) = 0.10640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
3.1072 2.3802 2.3802 0.9953 0.9953 0.9874 0.9874 0.8640 0.8640 0.6672
0.6672 0.6584 0.5819 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38079.29552938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73764066
PAW double counting = 34922.18053309 -34252.65421449
entropy T*S EENTRO = -0.02948441
eigenvalues EBANDS = -2600.36069253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02531313 eV
energy without entropy = -443.99582871 energy(sigma->0) = -444.01548499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5864067E-03 (-0.6997647E-04)
number of electron 325.9999779 magnetization
augmentation part 9.1785128 magnetization
Broyden mixing:
rms(total) = 0.94119E-02 rms(broyden)= 0.93150E-02
rms(prec ) = 0.10753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.8924 2.3578 2.3578 1.3738 1.1036 1.1036 0.9671 0.9671 0.8707 0.8707
0.6781 0.6781 0.6859 0.5775 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38079.14394527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73317664
PAW double counting = 34922.58395721 -34253.05428806
entropy T*S EENTRO = -0.03138087
eigenvalues EBANDS = -2600.50985314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02589953 eV
energy without entropy = -443.99451866 energy(sigma->0) = -444.01543924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1395884E-02 (-0.3033977E-04)
number of electron 325.9999779 magnetization
augmentation part 9.1776240 magnetization
Broyden mixing:
rms(total) = 0.51667E-02 rms(broyden)= 0.51624E-02
rms(prec ) = 0.60847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
3.4642 2.5276 2.5276 1.4151 1.4151 0.9484 0.9484 1.0297 1.0297 0.6771
0.6771 0.4075 0.7814 0.7814 0.5787 0.6641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38078.59006805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72829527
PAW double counting = 34930.94757583 -34261.41532661
entropy T*S EENTRO = -0.03108149
eigenvalues EBANDS = -2601.06312431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02729542 eV
energy without entropy = -443.99621393 energy(sigma->0) = -444.01693492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.8018299E-03 (-0.1370270E-04)
number of electron 325.9999779 magnetization
augmentation part 9.1781209 magnetization
Broyden mixing:
rms(total) = 0.58768E-02 rms(broyden)= 0.58758E-02
rms(prec ) = 0.67011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
4.2630 2.4520 2.4520 2.3825 1.1510 1.1510 0.9098 0.9098 1.0497 1.0497
0.6756 0.6756 0.4075 0.7713 0.7713 0.5779 0.6865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38078.29237407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72911445
PAW double counting = 34926.83819127 -34257.30627961
entropy T*S EENTRO = -0.03113617
eigenvalues EBANDS = -2601.36204706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02809725 eV
energy without entropy = -443.99696108 energy(sigma->0) = -444.01771852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3471505E-03 (-0.1266504E-04)
number of electron 325.9999779 magnetization
augmentation part 9.1766170 magnetization
Broyden mixing:
rms(total) = 0.14066E-02 rms(broyden)= 0.13403E-02
rms(prec ) = 0.15652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
5.8085 2.8159 2.5216 1.8760 1.1438 1.1438 0.9309 0.9309 1.0356 1.0356
0.4075 0.6721 0.6721 0.8147 0.8147 0.8303 0.5786 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38078.05682807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73101465
PAW double counting = 34928.45805824 -34258.92677083
entropy T*S EENTRO = -0.03057567
eigenvalues EBANDS = -2601.59977667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02844440 eV
energy without entropy = -443.99786873 energy(sigma->0) = -444.01825251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1441478E-03 (-0.3287140E-05)
number of electron 325.9999779 magnetization
augmentation part 9.1764979 magnetization
Broyden mixing:
rms(total) = 0.10236E-02 rms(broyden)= 0.10177E-02
rms(prec ) = 0.11939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
6.1125 2.6373 2.6373 1.7800 1.2175 1.2175 1.0218 1.0218 1.1283 1.1283
0.9132 0.9132 0.4075 0.6738 0.6738 0.5784 0.6675 0.7168 0.7168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38077.93655170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73084164
PAW double counting = 34929.31552098 -34259.78490899
entropy T*S EENTRO = -0.03053496
eigenvalues EBANDS = -2601.71938947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02858854 eV
energy without entropy = -443.99805358 energy(sigma->0) = -444.01841022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3129456E-04 (-0.1084421E-05)
number of electron 325.9999779 magnetization
augmentation part 9.1759532 magnetization
Broyden mixing:
rms(total) = 0.54138E-03 rms(broyden)= 0.52630E-03
rms(prec ) = 0.61311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
6.7669 2.6554 2.6554 2.4251 1.2650 1.2650 1.0835 1.0835 1.1229 1.1229
0.9017 0.9017 0.4075 0.6739 0.6739 0.5785 0.7850 0.6729 0.7479 0.7479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38077.89532404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73177110
PAW double counting = 34929.58003783 -34260.04958381
entropy T*S EENTRO = -0.03041265
eigenvalues EBANDS = -2601.76154222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02861984 eV
energy without entropy = -443.99820719 energy(sigma->0) = -444.01848229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5614488E-04 (-0.7534299E-06)
number of electron 325.9999779 magnetization
augmentation part 9.1761838 magnetization
Broyden mixing:
rms(total) = 0.73080E-03 rms(broyden)= 0.72775E-03
rms(prec ) = 0.84029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
7.3493 2.8414 2.5881 2.5881 1.4549 1.4549 1.0616 1.0616 1.0670 1.0670
0.9220 0.9220 0.4075 0.6746 0.6746 0.8923 0.8595 0.5787 0.6654 0.7448
0.7448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38077.78903062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73064879
PAW double counting = 34930.12112155 -34260.59033620
entropy T*S EENTRO = -0.03047545
eigenvalues EBANDS = -2601.86703799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02867598 eV
energy without entropy = -443.99820053 energy(sigma->0) = -444.01851750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2208864E-04 (-0.2497286E-06)
number of electron 325.9999779 magnetization
augmentation part 9.1760418 magnetization
Broyden mixing:
rms(total) = 0.37761E-03 rms(broyden)= 0.37672E-03
rms(prec ) = 0.42645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
7.5707 2.8808 2.6331 2.6331 1.1707 1.1707 1.3352 1.3352 1.2207 1.0860
1.0860 0.9211 0.9211 0.4075 0.6744 0.6744 0.9156 0.9156 0.5787 0.6660
0.7408 0.7408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38077.72305147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73025629
PAW double counting = 34929.71991448 -34260.18947577
entropy T*S EENTRO = -0.03040413
eigenvalues EBANDS = -2601.93237141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02869807 eV
energy without entropy = -443.99829394 energy(sigma->0) = -444.01856336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1397445E-04 (-0.4983534E-06)
number of electron 325.9999779 magnetization
augmentation part 9.1757695 magnetization
Broyden mixing:
rms(total) = 0.55896E-03 rms(broyden)= 0.55366E-03
rms(prec ) = 0.62124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
7.6175 2.8843 2.8843 2.4568 1.6562 1.6562 1.0918 1.0918 1.0890 1.0890
0.9371 0.9371 0.4075 0.9310 0.9310 0.6747 0.6747 0.8701 0.8701 0.5787
0.6656 0.7415 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38077.67167599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72981118
PAW double counting = 34929.35699852 -34259.82680598
entropy T*S EENTRO = -0.03032901
eigenvalues EBANDS = -2601.98314472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02871205 eV
energy without entropy = -443.99838304 energy(sigma->0) = -444.01860238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5199505E-05 (-0.1114699E-06)
number of electron 325.9999779 magnetization
augmentation part 9.1757695 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23393.51455974
-Hartree energ DENC = -38077.64815220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72950083
PAW double counting = 34929.29533955 -34259.76485815
entropy T*S EENTRO = -0.03034542
eigenvalues EBANDS = -2602.00663580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02871725 eV
energy without entropy = -443.99837183 energy(sigma->0) = -444.01860211
--------------------------------------------------------------------------------------------------------
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 -89.6678 2 -89.7083 3 -89.6661 4 -89.6886 5 -89.9037
6 -89.8623 7 -89.5469 8 -90.0092 9 -89.5644 10 -90.0026
11 -91.0490 12 -89.6383 13 -89.6979 14 -89.6562 15 -89.7615
16 -89.7973 17 -89.8071 18 -89.6828 19 -89.9958 20 -89.6826
21 -90.0063 22 -89.6645 23 -89.7251 24 -89.6674 25 -89.6707
26 -90.0630 27 -89.9352 28 -89.5355 29 -90.0136 30 -89.5778
31 -90.0057 32 -89.6438 33 -89.6977 34 -89.6506 35 -89.7478
36 -89.7953 37 -90.0680 38 -89.7275 39 -89.9950 40 -89.7425
41 -90.0093 42 -90.9111 43 -76.9323 44 -76.6867 45 -76.8013
46 -76.8012 47 -76.5913 48 -76.5055 49 -76.8006 50 -76.8017
51 -76.5179 52 -76.7307 53 -76.7949 54 -76.8010 55 -76.6142
56 -76.8393 57 -76.8021 58 -76.7978 59 -39.8659 60 -40.1071
61 -40.1370 62 -39.7713 63 -39.8776 64 -40.1336 65 -40.1082
66 -40.4434 67 -39.8530 68 -40.1175 69 -40.1338 70 -39.7844
71 -40.1350 72 -40.1041 73 -36.9720 74 -69.9879 75 -81.1958
76 -80.6035 77 -80.9854 78 -81.1939 79 -77.4780 80 -80.0466
E-fermi : -0.6135 XC(G=0): -5.5265 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -25.0343 2.00000
4 -24.6995 2.00000
5 -23.3356 2.00000
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138 -2.5988 2.00000
139 -2.5210 2.00000
140 -2.5001 2.00000
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142 -2.2896 2.00000
143 -2.2012 2.00000
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145 -2.1736 2.00000
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149 -2.0655 2.00000
150 -2.0257 2.00000
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160 -1.2702 2.00003
161 -1.0673 2.00610
162 -0.7862 2.00926
163 -0.5489 0.48394
164 -0.4843 0.12110
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181 1.8293 -0.00000
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183 2.2091 -0.00000
184 2.2197 -0.00000
185 2.2943 -0.00000
186 2.3355 -0.00000
187 2.3796 -0.00000
188 2.4287 -0.00000
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190 2.5769 -0.00000
191 2.6109 -0.00000
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200 3.2674 -0.00000
201 3.3035 -0.00000
202 3.3254 -0.00000
203 3.3455 -0.00000
204 3.3662 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.5506 2.00000
3 -25.0339 2.00000
4 -24.6985 2.00000
5 -23.3350 2.00000
6 -21.3812 2.00000
7 -21.3798 2.00000
8 -21.3479 2.00000
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10 -21.3240 2.00000
11 -21.2902 2.00000
12 -21.2747 2.00000
13 -20.9873 2.00000
14 -20.8717 2.00000
15 -20.7872 2.00000
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17 -20.6867 2.00000
18 -20.6498 2.00000
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20 -20.5647 2.00000
21 -20.4603 2.00000
22 -20.4426 2.00000
23 -16.3882 2.00000
24 -11.6870 2.00000
25 -11.6732 2.00000
26 -11.1008 2.00000
27 -11.0702 2.00000
28 -10.9658 2.00000
29 -10.8060 2.00000
30 -10.6816 2.00000
31 -10.6770 2.00000
32 -10.6663 2.00000
33 -10.5469 2.00000
34 -10.4650 2.00000
35 -10.4340 2.00000
36 -10.2589 2.00000
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39 -10.1365 2.00000
40 -9.8129 2.00000
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43 -9.4781 2.00000
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49 -9.2168 2.00000
50 -8.8795 2.00000
51 -8.5669 2.00000
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141 -2.9200 2.00000
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148 -2.1735 2.00000
149 -2.1619 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29389.48756-34953.47039 28957.43185 191.95198 -84.35039 21.81507
Hartree 33826.97577-28645.21098 32895.83496 106.98282 -44.58606 32.93047
E(xc) -1328.27925 -1329.43825 -1327.28959 0.31131 -0.11139 -0.14189
Local -67484.31358 59333.95405-66073.66010 -295.04444 116.99301 -65.33388
n-local 895.02623 911.16957 911.24746 0.57112 -2.45235 1.82592
augment -22.62597 -20.57871 -25.09863 -0.36836 1.41384 1.64433
Kinetic 4580.15554 4538.20256 4497.34614 -3.89135 14.43073 5.42331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9829451 -20.8154989 -19.6312452 0.5130882 1.3373839 -1.8366638
in kB 0.7487655 -15.8563560 -14.9542422 0.3908486 1.0187618 -1.3990919
external PRESSURE = -10.0206109 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
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
FORCES acting on ions
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 0.883E+00 0.464E+01 0.886E-04 -.866E-04 -.639E-04
-.322E+02 -.119E+03 0.215E+02 0.375E+02 0.125E+03 -.218E+02 -.536E+01 -.606E+01 0.354E-01 -.318E-03 0.617E-03 0.132E-04
0.375E+02 -.835E+02 0.282E+02 -.427E+02 0.845E+02 -.325E+02 0.517E+01 -.961E+00 0.429E+01 0.238E-03 0.708E-03 0.600E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.823E+00 -.469E+01 0.331E-04 -.880E-04 -.377E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.869E+00 0.470E+01 0.114E-03 -.258E-03 -.963E-04
0.335E+02 -.841E+02 -.329E+02 -.385E+02 0.850E+02 0.374E+02 0.494E+01 -.901E+00 -.444E+01 -.364E-03 0.716E-03 0.606E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 0.706E-04 -.256E-03 0.818E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.466E+01 -.127E-05 -.825E-04 0.138E-05
0.518E+01 -.824E+02 -.639E+01 -.543E+01 0.819E+02 0.642E+01 -.309E+00 0.343E+01 0.676E+00 0.588E-03 -.187E-02 -.940E-03
0.386E+02 -.504E+03 -.959E+02 -.470E+02 0.516E+03 0.103E+03 0.858E+01 -.115E+02 -.651E+01 0.453E-02 0.381E-02 -.619E-02
-.224E+03 -.783E+03 -.734E+02 0.269E+03 0.799E+03 0.662E+02 -.451E+02 -.151E+02 0.705E+01 -.547E-02 0.380E-02 -.510E-02
0.741E+02 -.778E+03 0.374E+03 -.791E+02 0.800E+03 -.417E+03 0.484E+01 -.227E+02 0.422E+02 0.557E-02 0.395E-02 0.659E-02
0.536E+02 -.794E+03 -.335E+03 -.665E+02 0.811E+03 0.380E+03 0.127E+02 -.168E+02 -.448E+02 -.188E-02 0.350E-02 -.685E-02
0.214E+03 -.745E+03 -.819E+01 -.250E+03 0.758E+03 0.189E+02 0.351E+02 -.121E+02 -.101E+02 0.490E-02 0.443E-02 0.699E-03
0.395E+02 -.842E+03 -.698E+02 -.426E+02 0.877E+03 0.751E+02 0.336E+01 -.376E+02 -.572E+01 0.158E-02 -.729E-02 -.314E-02
-.224E+03 -.843E+03 0.268E+03 0.235E+03 0.856E+03 -.281E+03 -.100E+02 -.131E+02 0.126E+02 -.534E-02 -.319E-02 0.124E-01
-----------------------------------------------------------------------------------------------
-.104E+03 0.440E+02 0.373E+02 -.171E-12 0.250E-11 -.284E-12 0.105E+03 -.440E+02 -.372E+02 0.616E-02 0.784E-01 -.263E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50536 7.78931 0.68019 0.002552 0.001420 0.023112
6.50968 9.75732 4.81582 -0.000302 -0.003248 0.007147
0.75717 7.78419 2.08715 0.002223 -0.002992 -0.019928
0.75953 9.70961 3.44381 -0.009442 0.008331 -0.008799
6.57588 13.72530 4.73859 0.033886 -0.018454 -0.041451
0.78949 13.61152 3.31814 -0.026807 0.034251 -0.013857
6.49523 11.61950 0.71764 -0.024966 0.041086 0.020861
6.47746 5.81650 4.79111 0.000222 0.002505 -0.016924
0.76021 11.61134 2.08357 0.010794 -0.006249 -0.026584
0.72897 5.79779 3.40201 0.000117 -0.002260 0.016702
2.61688 16.60916 5.66182 -0.896145 1.023726 -0.516529
6.50850 7.80030 6.12135 0.003195 -0.001218 0.019582
6.50838 9.73010 10.17535 -0.001989 0.012341 0.009969
0.75920 7.82315 7.52319 0.001687 -0.002771 -0.013643
0.76718 9.80958 8.80851 0.000563 -0.013610 -0.015763
6.52753 13.60589 10.29208 -0.087029 -0.044304 -0.079682
0.77829 13.69691 8.91823 -0.180583 -1.378338 0.811386
6.52080 11.75754 6.08144 0.003335 -0.035692 0.028873
6.47743 5.79721 10.21468 0.005554 -0.000861 -0.014931
0.76962 11.79398 7.49057 -0.023810 -0.107407 -0.050164
0.73105 5.82435 8.83259 0.004159 0.003772 0.007110
2.67372 7.78957 0.68148 0.005388 0.000667 0.020756
2.67974 9.74296 4.80846 -0.000813 0.007866 -0.014277
4.59010 7.79285 2.08640 0.001445 0.008439 -0.018698
4.59737 9.72032 3.44403 0.004391 0.014467 0.007004
2.69327 13.64849 4.69993 0.003428 0.103937 -0.047480
4.64417 13.69751 3.37968 0.067869 -0.140458 -0.121018
2.70075 11.61411 0.73581 0.026795 0.045026 0.020436
2.64429 5.80888 4.78993 0.004376 0.000770 -0.024626
4.60711 11.66298 2.14391 -0.012174 -0.072004 -0.021052
4.56113 5.80539 3.40283 0.003915 0.000559 0.020597
2.67131 7.79105 6.12006 0.001337 0.009699 0.028261
2.68578 9.73225 10.18056 -0.003288 0.010573 0.014805
4.58932 7.80797 7.51401 0.005153 -0.001852 -0.021342
4.59658 9.78413 8.80166 -0.006694 0.003934 0.011274
2.69538 13.59715 10.31498 -0.027157 -0.031357 -0.089417
4.59470 13.68620 8.90246 -0.008124 0.030339 0.200938
2.68715 11.72887 6.08769 0.007427 -0.016449 0.086624
2.64647 5.79759 10.21626 0.002480 -0.001433 -0.012598
4.60428 11.76569 7.48934 0.007412 0.029929 -0.031862
4.56151 5.81636 8.83096 0.002778 -0.003449 0.015879
4.60334 16.72617 8.05442 0.097992 -0.147852 0.053128
2.57813 14.98026 5.70792 0.855067 -0.038247 -0.484694
0.86351 14.93439 2.27563 -0.002245 -0.021043 0.083098
2.56144 4.50647 5.86007 0.001958 0.005796 0.001367
0.64399 4.48815 2.34070 -0.001435 -0.003874 -0.003847
2.77885 14.92656 0.50548 0.057557 -0.031718 -0.044726
0.88229 15.16394 8.36529 -0.452977 3.966055 -2.384928
2.56126 4.49243 0.44510 -0.001964 -0.008147 0.003742
0.64704 4.54087 7.74051 -0.002783 -0.005967 -0.006052
6.60713 15.01964 5.77089 -0.115309 0.037060 0.071113
4.72467 14.95396 2.26194 -0.082792 0.063227 0.229140
6.39170 4.51689 5.86445 -0.000054 -0.001667 0.000111
4.47839 4.49711 2.33964 -0.000479 -0.000217 -0.002563
6.60570 14.94113 0.47746 0.073904 -0.027246 -0.071519
4.54765 15.10797 8.04301 -0.094475 -0.370007 0.036917
6.39346 4.49232 0.44384 -0.002005 -0.005036 0.003739
4.47675 4.52893 7.74376 -0.000728 -0.006803 -0.005545
0.09647 15.04215 1.62550 -0.009171 -0.028337 -0.006266
7.15190 4.43386 6.51680 0.002578 0.002766 -0.000926
1.40248 4.39865 1.68884 0.002506 0.002098 -0.000038
2.01215 15.03910 1.15652 -0.012386 -0.017280 -0.024360
0.53553 15.91737 7.71780 0.819279 -2.268518 1.703941
7.15155 4.40273 1.09648 0.001579 0.000552 -0.003200
1.40898 4.44749 7.09141 0.000977 0.000866 0.001290
7.27311 15.73697 5.74473 -0.028195 -0.036527 -0.227441
3.94071 15.06164 1.63074 -0.026642 -0.039914 -0.020894
3.32028 4.42227 6.51343 0.004757 0.002108 -0.001958
5.23669 4.40672 1.68748 0.001308 0.002655 0.001076
5.84659 15.04015 1.14066 -0.021397 -0.007618 -0.014394
3.32011 4.40384 1.09679 0.000070 0.002687 -0.000721
5.23784 4.44156 7.09269 0.003150 -0.001136 -0.000268
3.41364 18.88913 7.00402 -0.557815 2.995796 0.702918
3.52680 17.39666 6.88161 0.178212 -0.137323 0.115357
6.10107 17.16432 7.81694 0.481039 0.265330 -0.172512
2.43564 17.25819 4.20731 -0.134524 -0.872958 -0.188456
4.19523 17.23621 9.49762 -0.169629 0.144691 0.151192
1.09453 16.85880 6.16681 -1.043167 0.224611 0.548543
3.31828 19.97015 7.18395 0.271127 -2.751258 -0.405801
4.28724 18.00051 5.37822 1.003954 -0.396835 0.213742
-----------------------------------------------------------------------------------
total drift: 0.063298 0.051750 0.087051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0287172456 eV
energy without entropy= -443.9983718290 energy(sigma->0) = -444.01860211
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.164 1.791
6 0.708 0.930 0.151 1.790
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 0.624 0.934 0.474 2.031
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.712 0.922 0.150 1.784
17 0.705 0.943 0.212 1.860
18 0.725 0.921 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.920 0.055 1.701
21 0.706 0.915 0.149 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 0.707 0.916 0.156 1.779
27 0.709 0.920 0.150 1.779
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.932 0.058 1.716
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 0.711 0.922 0.150 1.783
37 0.705 0.905 0.158 1.768
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 0.149 1.770
42 0.630 0.971 0.505 2.106
43 1.242 2.957 0.006 4.205
44 1.247 2.936 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 2.936 0.009 4.192
48 1.230 2.967 0.007 4.204
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.947 0.009 4.199
52 1.246 2.938 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 4.191
56 1.237 2.973 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 0.143
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 0.122 0.004 0.000 0.126
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 0.153
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 0.111 0.004 0.000 0.115
74 1.019 2.043 0.010 3.072
75 1.473 3.759 0.006 5.238
76 1.476 3.745 0.006 5.228
77 1.475 3.750 0.006 5.231
78 1.470 3.768 0.005 5.243
79 1.473 3.700 0.004 5.177
80 1.500 3.602 0.003 5.106
--------------------------------------------------
tot 61.78 110.38 5.05 177.20
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): 812.143
User time (sec): 810.439
System time (sec): 1.704
Elapsed time (sec): 812.177
Maximum memory used (kb): 1588888.
Average memory used (kb): N/A
Minor page faults: 173558
Major page faults: 0
Voluntary context switches: 8407