iterations/neb0_image06_iter18_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 12:05:27
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 3 2.37 24 2.37 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 0.192- 4 2.36 1 2.37 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 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.658 0.522- 76 1.59 78 1.64 43 1.65 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 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 0.850 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36
17 0.100 0.541 0.825- 48 1.64 16 2.34 36 2.36 20 2.41
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.41
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 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 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 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.66 36 2.35 16 2.36 40 2.39
38 0.351 0.463 0.562- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.63 74 1.75
43 0.348 0.593 0.522- 11 1.65 26 1.67
44 0.112 0.590 0.210- 59 1.01 6 1.68
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 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.601 0.771- 63 1.00 17 1.64
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 0.860 0.593 0.532- 66 0.98 5 1.66
52 0.615 0.591 0.211- 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 1.69
56 0.592 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 0.013 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 0.106- 47 1.01
63 0.066 0.627 0.713- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 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 0.684 0.175 0.654- 58 1.01
73 0.440 0.749 0.650- 79 0.96
74 0.462 0.686 0.634- 11 1.73 42 1.75
75 0.800 0.679 0.720- 42 1.60
76 0.317 0.679 0.384- 11 1.59
77 0.546 0.681 0.877- 42 1.60
78 0.131 0.667 0.572- 11 1.64
79 0.434 0.787 0.663- 73 0.96
80 0.573 0.710 0.501-
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)
0.848939200 0.307550190 0.062919750
0.849497080 0.385240700 0.444457470
0.098824290 0.307328260 0.192489250
0.098971620 0.383404410 0.317676300
0.858274870 0.541888380 0.437028630
0.102788700 0.537467650 0.306277030
0.847415790 0.458883120 0.066394910
0.845280100 0.229660490 0.442007960
0.099294620 0.458468330 0.192016850
0.095119100 0.228907630 0.314011900
0.330584110 0.657796530 0.522185230
0.849335180 0.307967920 0.564945690
0.849283910 0.384232070 0.939075670
0.099076900 0.308850360 0.694077670
0.100067120 0.387203950 0.812707480
0.850282530 0.537164200 0.949045540
0.100313030 0.540942410 0.824983450
0.850883390 0.464129330 0.561443490
0.845320920 0.228888750 0.942474040
0.100083960 0.465180850 0.690621980
0.095428410 0.229964240 0.815047260
0.348946950 0.307553010 0.063035030
0.349603830 0.384741420 0.443636090
0.598993940 0.307708770 0.192437410
0.599969250 0.383809230 0.317897230
0.351965210 0.539217400 0.432889670
0.606763270 0.540101680 0.310865020
0.352542940 0.458719910 0.068015660
0.345114110 0.229363820 0.441838200
0.601113550 0.460187950 0.197339360
0.595241350 0.229213920 0.314100760
0.348619980 0.307651810 0.564869960
0.350397610 0.384306830 0.939588410
0.598929590 0.308274830 0.693250890
0.599747770 0.386328560 0.812181150
0.351364560 0.536913670 0.950909180
0.599285130 0.540150810 0.823576550
0.350752060 0.463142460 0.562458380
0.345367880 0.228896350 0.942628010
0.600937070 0.464663580 0.691015130
0.595280440 0.229633670 0.814942580
0.604039660 0.659742300 0.743906970
0.347994190 0.592980800 0.522035400
0.112382110 0.589707030 0.210484170
0.334270440 0.177948710 0.540742000
0.084002380 0.177183670 0.215972300
0.363077810 0.589217550 0.046444730
0.121897030 0.600946100 0.771296670
0.334178540 0.177332530 0.041079630
0.084378300 0.179247300 0.714232200
0.860297120 0.593182100 0.532484050
0.615082240 0.590772270 0.210538770
0.834080350 0.178329580 0.541130290
0.584385950 0.177546480 0.215889200
0.862487320 0.589831710 0.043786290
0.592490490 0.595660010 0.742421380
0.834273870 0.177341160 0.040964490
0.584172310 0.178773560 0.714531980
0.012647640 0.593788880 0.150074140
0.933311790 0.175081280 0.601332490
0.183036330 0.173685880 0.155837140
0.262704440 0.593716130 0.106251720
0.066176100 0.626788300 0.713008310
0.933258820 0.173837360 0.101157890
0.183870030 0.175599540 0.654367670
0.948277760 0.621161720 0.527864940
0.514165940 0.594466190 0.150548310
0.433338530 0.174627810 0.601015820
0.683369130 0.173999580 0.155715880
0.763127530 0.593792200 0.104800170
0.433247550 0.173887370 0.101206000
0.683543460 0.175363300 0.654477020
0.440384530 0.749160460 0.649691510
0.462074970 0.685974670 0.633508990
0.799995290 0.678520820 0.720027160
0.316540090 0.678614420 0.383686040
0.545960600 0.680991390 0.876680050
0.130805760 0.666896810 0.572205940
0.433918070 0.786755170 0.662693890
0.572796850 0.710282720 0.500797530
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)
0.84893920 0.30755019 0.06291975
0.84949708 0.38524070 0.44445747
0.09882429 0.30732826 0.19248925
0.09897162 0.38340441 0.31767630
0.85827487 0.54188838 0.43702863
0.10278870 0.53746765 0.30627703
0.84741579 0.45888312 0.06639491
0.84528010 0.22966049 0.44200796
0.09929462 0.45846833 0.19201685
0.09511910 0.22890763 0.31401190
0.33058411 0.65779653 0.52218523
0.84933518 0.30796792 0.56494569
0.84928391 0.38423207 0.93907567
0.09907690 0.30885036 0.69407767
0.10006712 0.38720395 0.81270748
0.85028253 0.53716420 0.94904554
0.10031303 0.54094241 0.82498345
0.85088339 0.46412933 0.56144349
0.84532092 0.22888875 0.94247404
0.10008396 0.46518085 0.69062198
0.09542841 0.22996424 0.81504726
0.34894695 0.30755301 0.06303503
0.34960383 0.38474142 0.44363609
0.59899394 0.30770877 0.19243741
0.59996925 0.38380923 0.31789723
0.35196521 0.53921740 0.43288967
0.60676327 0.54010168 0.31086502
0.35254294 0.45871991 0.06801566
0.34511411 0.22936382 0.44183820
0.60111355 0.46018795 0.19733936
0.59524135 0.22921392 0.31410076
0.34861998 0.30765181 0.56486996
0.35039761 0.38430683 0.93958841
0.59892959 0.30827483 0.69325089
0.59974777 0.38632856 0.81218115
0.35136456 0.53691367 0.95090918
0.59928513 0.54015081 0.82357655
0.35075206 0.46314246 0.56245838
0.34536788 0.22889635 0.94262801
0.60093707 0.46466358 0.69101513
0.59528044 0.22963367 0.81494258
0.60403966 0.65974230 0.74390697
0.34799419 0.59298080 0.52203540
0.11238211 0.58970703 0.21048417
0.33427044 0.17794871 0.54074200
0.08400238 0.17718367 0.21597230
0.36307781 0.58921755 0.04644473
0.12189703 0.60094610 0.77129667
0.33417854 0.17733253 0.04107963
0.08437830 0.17924730 0.71423220
0.86029712 0.59318210 0.53248405
0.61508224 0.59077227 0.21053877
0.83408035 0.17832958 0.54113029
0.58438595 0.17754648 0.21588920
0.86248732 0.58983171 0.04378629
0.59249049 0.59566001 0.74242138
0.83427387 0.17734116 0.04096449
0.58417231 0.17877356 0.71453198
0.01264764 0.59378888 0.15007414
0.93331179 0.17508128 0.60133249
0.18303633 0.17368588 0.15583714
0.26270444 0.59371613 0.10625172
0.06617610 0.62678830 0.71300831
0.93325882 0.17383736 0.10115789
0.18387003 0.17559954 0.65436767
0.94827776 0.62116172 0.52786494
0.51416594 0.59446619 0.15054831
0.43333853 0.17462781 0.60101582
0.68336913 0.17399958 0.15571588
0.76312753 0.59379220 0.10480017
0.43324755 0.17388737 0.10120600
0.68354346 0.17536330 0.65447702
0.44038453 0.74916046 0.64969151
0.46207497 0.68597467 0.63350899
0.79999529 0.67852082 0.72002716
0.31654009 0.67861442 0.38368604
0.54596060 0.68099139 0.87668005
0.13080576 0.66689681 0.57220594
0.43391807 0.78675517 0.66269389
0.57279685 0.71028272 0.50079753
position of ions in cartesian coordinates (Angst):
6.50550598 7.78907762 0.68187769
6.50978107 9.75668302 4.81670116
0.75730042 7.78345698 2.08605605
0.75842942 9.71017677 3.44274066
6.57704616 13.72397349 4.73619289
0.78768009 13.61201320 3.31920381
6.49383194 11.62176567 0.71953890
6.47746593 5.81642750 4.79015518
0.76090460 11.61126062 2.08093653
0.72890718 5.79736042 3.40302860
2.53329909 16.65948648 5.65905711
6.50854042 7.79965714 6.12246333
6.50814753 9.73113825 10.17700720
0.75923619 7.82200599 7.52190017
0.76682435 9.80640468 8.80752226
6.51580006 13.60432796 10.28505327
0.76870878 13.70001566 8.94056014
6.52040451 11.75463224 6.08450908
6.47777874 5.79688226 10.21383621
0.76695339 11.78126324 7.48444996
0.73127745 5.82412034 8.83287907
2.67401537 7.78914904 0.68312701
2.67904911 9.74403815 4.80779965
4.59015046 7.79309385 2.08549425
4.59762436 9.72042932 3.44513493
2.69714460 13.65632772 4.69133791
4.64968761 13.67872317 3.36892505
2.70157180 11.61763218 0.73710339
2.64464394 5.80891398 4.78831545
4.60639325 11.65481206 2.13861795
4.56139399 5.80511758 3.40399160
2.67150977 7.79165127 6.12164262
2.68513193 9.73303164 10.18256389
4.58965734 7.80743000 7.51294014
4.59592714 9.78423438 8.80181829
2.69254176 13.59798299 10.30525002
4.59238188 13.67996744 8.92531320
2.68784811 11.72963857 6.09550770
2.64658860 5.79707474 10.21550483
4.60504086 11.76816276 7.48871063
4.56169354 5.81574825 8.83174462
4.62881632 16.70876544 8.06191325
2.66671428 15.01795034 5.65743336
0.86119535 14.93503818 2.28107168
2.56154781 4.50676462 5.86016165
0.64371864 4.48738906 2.34054797
2.78230157 14.92264151 0.50333361
0.93410913 15.21968112 8.35874255
2.56084357 4.49115912 0.44519063
0.64659935 4.53965297 7.74032005
6.59254286 15.02304850 5.77066810
4.71343671 14.96201666 2.28166339
6.39164113 4.51641061 5.86436965
4.47820797 4.49657766 2.33964739
6.60932658 14.93819585 0.47452341
4.54031387 15.08580455 8.04581352
6.39312409 4.49137769 0.44394283
4.47657083 4.52765494 7.74356885
0.09692013 15.03841593 1.62639247
7.15206158 4.43414351 6.51679654
1.40262570 4.39880333 1.68884760
2.01313039 15.03657345 1.15147752
0.50711407 15.87416584 7.72705644
7.15165566 4.40263975 1.09627435
1.40901443 4.44726907 7.09155258
7.26674730 15.73166595 5.72060960
3.94010501 15.05556962 1.63153118
3.32071649 4.42265884 6.51336471
5.23672598 4.40674816 1.68753348
5.84792258 15.03850002 1.13574669
3.32001930 4.40390631 1.09679574
5.23806189 4.44128601 7.09273763
3.37471069 18.97338764 7.04087581
3.54092670 17.37313169 6.86550164
6.13044391 17.18435399 7.80312154
2.42567836 17.18672452 4.15810537
4.18375067 17.24692414 9.50080964
1.00237762 16.88996199 6.20114455
3.32515756 19.92551879 7.18178599
4.38939954 17.98876222 5.42727304
--------------------------------------------------------------------------------------------------------
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 2351
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 : 1704
total energy-change (2. order) : 0.2092639E+04 (-0.1160855E+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 = 23361.88571237
-Hartree energ DENC = -37543.52205385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96543406
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01712291
eigenvalues EBANDS = -535.79483979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.63872859 eV
energy without entropy = 2092.62160567 energy(sigma->0) = 2092.63302095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231892E+04 (-0.2142943E+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 = 23361.88571237
-Hartree energ DENC = -37543.52205385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96543406
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00441077
eigenvalues EBANDS = -2767.67371472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.25285850 eV
energy without entropy = -139.25726926 energy(sigma->0) = -139.25432875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3234051E+03 (-0.3189999E+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 = 23361.88571237
-Hartree energ DENC = -37543.52205385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96543406
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02029651
eigenvalues EBANDS = -3091.05407881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.65792986 eV
energy without entropy = -462.63763335 energy(sigma->0) = -462.65116435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1289062E+02 (-0.1285176E+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 = 23361.88571237
-Hartree energ DENC = -37543.52205385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96543406
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03126659
eigenvalues EBANDS = -3103.93373226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.54855339 eV
energy without entropy = -475.51728680 energy(sigma->0) = -475.53813119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4209428E+00 (-0.4206811E+00)
number of electron 325.9999915 magnetization
augmentation part 12.2432546 magnetization
Broyden mixing:
rms(total) = 0.42875E+01 rms(broyden)= 0.42842E+01
rms(prec ) = 0.44864E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -37543.52205385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96543406
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03135000
eigenvalues EBANDS = -3104.35459165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.96949619 eV
energy without entropy = -475.93814619 energy(sigma->0) = -475.95904619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2637777E+02 (-0.1669567E+02)
number of electron 325.9999876 magnetization
augmentation part 8.8541400 magnetization
Broyden mixing:
rms(total) = 0.31206E+01 rms(broyden)= 0.31176E+01
rms(prec ) = 0.33074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -37950.10675113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53236225
PAW double counting = 19874.03440308 -19205.23240436
entropy T*S EENTRO = 0.03143518
eigenvalues EBANDS = -2691.61836097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.59172938 eV
energy without entropy = -449.62316456 energy(sigma->0) = -449.60220778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1363524E+01 (-0.1045010E+02)
number of electron 325.9999962 magnetization
augmentation part 9.3814238 magnetization
Broyden mixing:
rms(total) = 0.17654E+01 rms(broyden)= 0.17624E+01
rms(prec ) = 0.18936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
1.2184 0.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -37970.96927506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.77359585
PAW double counting = 25138.12772631 -24468.44309587
entropy T*S EENTRO = -0.01480632
eigenvalues EBANDS = -2671.46993654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.22820506 eV
energy without entropy = -448.21339874 energy(sigma->0) = -448.22326962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.2326826E+01 (-0.1282029E+01)
number of electron 325.9999942 magnetization
augmentation part 9.0628414 magnetization
Broyden mixing:
rms(total) = 0.10064E+01 rms(broyden)= 0.10023E+01
rms(prec ) = 0.10443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
1.4125 1.0308 0.4629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38015.03589965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89348008
PAW double counting = 30087.77256749 -29418.46386017
entropy T*S EENTRO = 0.00366176
eigenvalues EBANDS = -2628.83891549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90137941 eV
energy without entropy = -445.90504117 energy(sigma->0) = -445.90260000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6221011E+00 (-0.5904259E+00)
number of electron 325.9999925 magnetization
augmentation part 8.9839968 magnetization
Broyden mixing:
rms(total) = 0.71948E+00 rms(broyden)= 0.71809E+00
rms(prec ) = 0.75424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
1.5797 0.5179 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38032.90961786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.15434896
PAW double counting = 32977.69757204 -32308.57224887
entropy T*S EENTRO = 0.00419781
eigenvalues EBANDS = -2612.42111692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27927827 eV
energy without entropy = -445.28347607 energy(sigma->0) = -445.28067754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4365747E+00 (-0.1867162E+00)
number of electron 325.9999938 magnetization
augmentation part 9.2179570 magnetization
Broyden mixing:
rms(total) = 0.26374E+00 rms(broyden)= 0.26165E+00
rms(prec ) = 0.27900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
2.0921 1.0848 1.0848 0.5345 0.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38042.58568902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.10662174
PAW double counting = 33805.83157933 -33136.29541182
entropy T*S EENTRO = -0.02522513
eigenvalues EBANDS = -2603.64216525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84270358 eV
energy without entropy = -444.81747845 energy(sigma->0) = -444.83429520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4555934E-01 (-0.8084488E-01)
number of electron 325.9999944 magnetization
augmentation part 9.3010676 magnetization
Broyden mixing:
rms(total) = 0.32544E+00 rms(broyden)= 0.32382E+00
rms(prec ) = 0.36078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
2.3122 1.0945 1.0945 1.0588 0.4969 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38058.95698378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73487870
PAW double counting = 34692.80225289 -34023.26769117
entropy T*S EENTRO = -0.05511253
eigenvalues EBANDS = -2588.91319361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88826292 eV
energy without entropy = -444.83315039 energy(sigma->0) = -444.86989208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1184283E+00 (-0.1777940E+00)
number of electron 325.9999932 magnetization
augmentation part 9.0697106 magnetization
Broyden mixing:
rms(total) = 0.32817E+00 rms(broyden)= 0.32521E+00
rms(prec ) = 0.35977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
2.4217 1.6106 0.9496 0.9496 0.6085 0.6085 0.4617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38062.28966857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39491137
PAW double counting = 35044.59752524 -34375.19618711
entropy T*S EENTRO = 0.01623512
eigenvalues EBANDS = -2586.29709382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00669120 eV
energy without entropy = -445.02292632 energy(sigma->0) = -445.01210290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1363906E+00 (-0.1070128E-01)
number of electron 325.9999933 magnetization
augmentation part 9.0795953 magnetization
Broyden mixing:
rms(total) = 0.23762E+00 rms(broyden)= 0.23759E+00
rms(prec ) = 0.26506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.3176 2.3176 0.9295 0.9295 0.4928 0.6311 0.6453 0.6453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38065.07417850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52361929
PAW double counting = 34957.94824308 -34288.44213800
entropy T*S EENTRO = -0.00216523
eigenvalues EBANDS = -2583.59126782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.87030061 eV
energy without entropy = -444.86813538 energy(sigma->0) = -444.86957887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4808467E-01 (-0.1057503E-01)
number of electron 325.9999937 magnetization
augmentation part 9.1624772 magnetization
Broyden mixing:
rms(total) = 0.40360E-01 rms(broyden)= 0.37232E-01
rms(prec ) = 0.41004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.3922 2.3922 0.9437 0.9437 0.4869 0.6785 0.6785 0.6430 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.81003223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42726466
PAW double counting = 34716.90634466 -34047.30886578
entropy T*S EENTRO = -0.02437912
eigenvalues EBANDS = -2583.78013470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82221594 eV
energy without entropy = -444.79783682 energy(sigma->0) = -444.81408956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1255250E-01 (-0.2149812E-02)
number of electron 325.9999937 magnetization
augmentation part 9.1588323 magnetization
Broyden mixing:
rms(total) = 0.55044E-01 rms(broyden)= 0.55040E-01
rms(prec ) = 0.61979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
2.5908 2.5908 0.9742 0.9742 0.9338 0.9338 0.4892 0.6847 0.6383 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.86482727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46502591
PAW double counting = 34682.22293878 -34012.62157329
entropy T*S EENTRO = -0.02567279
eigenvalues EBANDS = -2583.77824634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83476843 eV
energy without entropy = -444.80909565 energy(sigma->0) = -444.82621084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.4497976E-02 (-0.9532107E-02)
number of electron 325.9999939 magnetization
augmentation part 9.1965205 magnetization
Broyden mixing:
rms(total) = 0.63844E-01 rms(broyden)= 0.63176E-01
rms(prec ) = 0.71918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.7725 2.4726 1.2096 1.2096 0.9678 0.9678 0.6506 0.6506 0.4912 0.6632
0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38065.55186502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48671111
PAW double counting = 34592.88727536 -33923.26151042
entropy T*S EENTRO = -0.02038014
eigenvalues EBANDS = -2583.14708386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83926641 eV
energy without entropy = -444.81888627 energy(sigma->0) = -444.83247303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2638034E-02 (-0.8492164E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1794707 magnetization
Broyden mixing:
rms(total) = 0.94964E-02 rms(broyden)= 0.90786E-02
rms(prec ) = 0.11422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
2.7120 2.4510 1.2407 1.2407 0.9828 0.9828 0.8045 0.8045 0.4904 0.6878
0.6424 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38065.58230759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52902115
PAW double counting = 34613.47915728 -33943.86791480
entropy T*S EENTRO = -0.02198952
eigenvalues EBANDS = -2583.14018148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83662838 eV
energy without entropy = -444.81463886 energy(sigma->0) = -444.82929854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1789400E-02 (-0.1317562E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1817406 magnetization
Broyden mixing:
rms(total) = 0.15803E-01 rms(broyden)= 0.15799E-01
rms(prec ) = 0.18701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.8668 2.5171 1.3393 1.3393 1.1183 1.1183 0.8932 0.8932 0.6426 0.6426
0.4910 0.6627 0.6627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38065.51553100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53230263
PAW double counting = 34618.16664236 -33948.55628511
entropy T*S EENTRO = -0.02144821
eigenvalues EBANDS = -2583.21168502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83841778 eV
energy without entropy = -444.81696957 energy(sigma->0) = -444.83126838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1375869E-02 (-0.1750950E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1754461 magnetization
Broyden mixing:
rms(total) = 0.41211E-02 rms(broyden)= 0.38563E-02
rms(prec ) = 0.53429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
3.0590 2.6226 2.2407 1.3467 1.3467 1.0348 1.0348 0.8836 0.8836 0.6459
0.6459 0.4909 0.6805 0.6805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38065.30192206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54261730
PAW double counting = 34612.61798028 -33943.00950415
entropy T*S EENTRO = -0.02259091
eigenvalues EBANDS = -2583.43396067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83979365 eV
energy without entropy = -444.81720274 energy(sigma->0) = -444.83226334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2290078E-02 (-0.4737189E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1752402 magnetization
Broyden mixing:
rms(total) = 0.33988E-02 rms(broyden)= 0.33869E-02
rms(prec ) = 0.42278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
3.4507 2.6542 2.3465 1.4339 1.4339 1.1042 1.1042 0.9018 0.9018 0.6454
0.6454 0.4909 0.7800 0.6889 0.6889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.92722484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54329401
PAW double counting = 34611.66260512 -33942.05449226
entropy T*S EENTRO = -0.02266742
eigenvalues EBANDS = -2583.81118492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84208372 eV
energy without entropy = -444.81941630 energy(sigma->0) = -444.83452792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6806593E-03 (-0.2038866E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1746793 magnetization
Broyden mixing:
rms(total) = 0.43559E-02 rms(broyden)= 0.43497E-02
rms(prec ) = 0.51085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
3.7238 2.6566 2.3715 1.4163 1.4163 1.1359 1.1359 0.9174 0.9174 0.6461
0.6461 0.7453 0.7453 0.4910 0.6901 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.72828346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54191230
PAW double counting = 34612.43899933 -33942.83218082
entropy T*S EENTRO = -0.02278771
eigenvalues EBANDS = -2584.00801061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84276438 eV
energy without entropy = -444.81997668 energy(sigma->0) = -444.83516848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4224585E-03 (-0.7478215E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1744847 magnetization
Broyden mixing:
rms(total) = 0.58074E-02 rms(broyden)= 0.58035E-02
rms(prec ) = 0.66295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
4.1124 2.5183 2.5183 1.5541 1.5541 1.1545 1.1545 0.8962 0.8962 0.6450
0.6450 0.8533 0.8533 0.4909 0.7484 0.6930 0.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.58246537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54122524
PAW double counting = 34611.62107133 -33942.01354496
entropy T*S EENTRO = -0.02289870
eigenvalues EBANDS = -2584.15416096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84318684 eV
energy without entropy = -444.82028815 energy(sigma->0) = -444.83555394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2562096E-03 (-0.6051023E-05)
number of electron 325.9999938 magnetization
augmentation part 9.1751495 magnetization
Broyden mixing:
rms(total) = 0.33222E-02 rms(broyden)= 0.33188E-02
rms(prec ) = 0.38073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
5.5904 2.5016 2.5016 2.3638 1.3781 1.3781 1.2559 1.1531 0.9029 0.9029
0.6454 0.6454 0.4909 0.8062 0.8062 0.8091 0.6781 0.6781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.48052675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54139520
PAW double counting = 34611.16618821 -33941.55762647
entropy T*S EENTRO = -0.02276118
eigenvalues EBANDS = -2584.25769863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84344305 eV
energy without entropy = -444.82068188 energy(sigma->0) = -444.83585599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3284093E-03 (-0.1954284E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1765471 magnetization
Broyden mixing:
rms(total) = 0.15846E-02 rms(broyden)= 0.15441E-02
rms(prec ) = 0.17039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
6.2975 2.5284 2.5284 2.5154 1.4088 1.4088 0.9944 0.9944 1.0552 1.0552
0.9122 0.9122 0.6453 0.6453 0.4909 0.8732 0.6903 0.6962 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.25128860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53894040
PAW double counting = 34610.40397076 -33940.79357294
entropy T*S EENTRO = -0.02251874
eigenvalues EBANDS = -2584.48688892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84377146 eV
energy without entropy = -444.82125272 energy(sigma->0) = -444.83626522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4586427E-04 (-0.2289487E-05)
number of electron 325.9999938 magnetization
augmentation part 9.1769004 magnetization
Broyden mixing:
rms(total) = 0.20636E-02 rms(broyden)= 0.20599E-02
rms(prec ) = 0.23136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
6.3170 2.7163 2.7163 2.3891 1.5250 1.5250 1.0818 1.0818 1.0193 1.0193
0.9024 0.9024 0.6453 0.6453 0.7374 0.7374 0.6871 0.6602 0.4909 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.19386153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53801343
PAW double counting = 34610.89554029 -33941.28559001
entropy T*S EENTRO = -0.02247965
eigenvalues EBANDS = -2584.54302642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84381733 eV
energy without entropy = -444.82133768 energy(sigma->0) = -444.83632411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1391166E-04 (-0.5094244E-06)
number of electron 325.9999938 magnetization
augmentation part 9.1768804 magnetization
Broyden mixing:
rms(total) = 0.17512E-02 rms(broyden)= 0.17511E-02
rms(prec ) = 0.19797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
7.1400 2.7981 2.7981 2.4411 1.6982 1.6982 1.2208 1.2208 0.8397 0.8397
0.6453 0.6453 0.9128 0.9128 0.9005 0.9005 0.4909 0.7882 0.6838 0.6838
0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.16941887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53810484
PAW double counting = 34611.77376109 -33942.16398811
entropy T*S EENTRO = -0.02249796
eigenvalues EBANDS = -2584.56737879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84383124 eV
energy without entropy = -444.82133328 energy(sigma->0) = -444.83633192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.2132594E-04 (-0.1418183E-05)
number of electron 325.9999938 magnetization
augmentation part 9.1764077 magnetization
Broyden mixing:
rms(total) = 0.40607E-03 rms(broyden)= 0.39255E-03
rms(prec ) = 0.45192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
7.3415 3.0691 2.6198 2.1598 1.7548 1.7548 1.2624 1.2624 1.0069 1.0069
0.6454 0.6454 0.9139 0.9139 0.9414 0.9414 0.4909 0.7866 0.7489 0.6717
0.6717 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.12163134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53874246
PAW double counting = 34613.20511623 -33943.59591573
entropy T*S EENTRO = -0.02258508
eigenvalues EBANDS = -2584.61516568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84385256 eV
energy without entropy = -444.82126749 energy(sigma->0) = -444.83632420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9811862E-05 (-0.3283125E-06)
number of electron 325.9999938 magnetization
augmentation part 9.1764077 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23361.88571237
-Hartree energ DENC = -38064.10321204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53909247
PAW double counting = 34613.60241089 -33943.99337249
entropy T*S EENTRO = -0.02260096
eigenvalues EBANDS = -2584.63376682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84386237 eV
energy without entropy = -444.82126141 energy(sigma->0) = -444.83632872
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7528 7 -89.4437 8 -89.9186 9 -89.4601 10 -89.9116
11 -91.2155 12 -89.5437 13 -89.5909 14 -89.5582 15 -89.6517
16 -89.6801 17 -89.7255 18 -89.5654 19 -89.9040 20 -89.5769
21 -89.9142 22 -89.5667 23 -89.6248 24 -89.5704 25 -89.5725
26 -89.9152 27 -89.7788 28 -89.4249 29 -89.9216 30 -89.4544
31 -89.9143 32 -89.5483 33 -89.5941 34 -89.5518 35 -89.6375
36 -89.6620 37 -89.9201 38 -89.6058 39 -89.9037 40 -89.6229
41 -89.9161 42 -91.0565 43 -76.6876 44 -76.5975 45 -76.7115
46 -76.7131 47 -76.4873 48 -76.2528 49 -76.7125 50 -76.7130
51 -76.4423 52 -76.5811 53 -76.7065 54 -76.7129 55 -76.5407
56 -76.7876 57 -76.7136 58 -76.7077 59 -39.7779 60 -40.0187
61 -40.0492 62 -39.6804 63 -40.0090 64 -40.0463 65 -40.0210
66 -40.4005 67 -39.6989 68 -40.0280 69 -40.0464 70 -39.7122
71 -40.0482 72 -40.0160 73 -38.5115 74 -70.0073 75 -81.2089
76 -80.9592 77 -80.9874 78 -81.4976 79 -78.3179 80 -80.0891
E-fermi : -0.5074 XC(G=0): -5.5253 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -25.0471 2.00000
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200 3.3616 -0.00000
201 3.4035 -0.00000
202 3.4286 -0.00000
203 3.4565 -0.00000
204 3.4642 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7362 2.00000
2 -25.5310 2.00000
3 -25.0467 2.00000
4 -24.9967 2.00000
5 -23.3508 2.00000
6 -22.6676 2.00000
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10 -21.2562 2.00000
11 -21.2024 2.00000
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13 -20.8524 2.00000
14 -20.7204 2.00000
15 -20.6707 2.00000
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17 -20.5958 2.00000
18 -20.5585 2.00000
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20 -20.3901 2.00000
21 -20.3468 2.00000
22 -20.3183 2.00000
23 -16.2230 2.00000
24 -11.5803 2.00000
25 -11.5719 2.00000
26 -10.9900 2.00000
27 -10.9706 2.00000
28 -10.8853 2.00000
29 -10.6990 2.00000
30 -10.5895 2.00000
31 -10.5770 2.00000
32 -10.5638 2.00000
33 -10.4392 2.00000
34 -10.3563 2.00000
35 -10.3249 2.00000
36 -10.1746 2.00000
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39 -10.0333 2.00000
40 -9.7447 2.00000
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43 -9.3765 2.00000
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70 -6.6531 2.00000
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95 -5.1202 2.00000
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100 -4.9168 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 -25.0467 2.00000
4 -24.9972 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29436.56087-35021.72806 28946.98725 162.22620 -54.35313 0.29920
Hartree 33879.00578-28719.53141 32904.48009 82.39765 -25.80867 16.68665
E(xc) -1328.13292 -1329.14254 -1327.05079 0.29953 -0.10215 -0.09986
Local -67582.47765 59477.24352-66071.43396 -239.81324 68.65465 -27.42835
n-local 897.11659 905.27729 909.95939 0.96375 -2.21001 1.10449
augment -22.94975 -20.21700 -24.85549 -0.67298 1.22081 1.94234
Kinetic 4573.93521 4543.35260 4494.82573 -5.72631 13.45305 6.21638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3852071 -20.1889450 -22.5311199 -0.3253997 0.8545532 -1.2791502
in kB -1.8169486 -15.3790741 -17.1632427 -0.2478755 0.6509620 -0.9744019
external PRESSURE = -11.4530885 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.832E+00 0.465E+01 -.580E-05 0.311E-03 0.291E-05
0.773E+01 -.565E+02 -.303E+01 -.747E+01 0.493E+02 0.204E+01 -.368E+00 0.732E+01 0.111E+01 0.359E-04 0.217E-03 -.628E-04
0.451E+02 -.498E+03 -.871E+02 -.522E+02 0.509E+03 0.944E+02 0.732E+01 -.111E+02 -.782E+01 -.459E-04 0.294E-04 -.607E-03
-.211E+03 -.782E+03 -.825E+02 0.255E+03 0.798E+03 0.747E+02 -.442E+02 -.160E+02 0.787E+01 -.580E-03 -.620E-03 -.112E-02
0.609E+02 -.777E+03 0.358E+03 -.634E+02 0.794E+03 -.404E+03 0.245E+01 -.176E+02 0.459E+02 0.122E-02 -.809E-03 0.864E-03
0.529E+02 -.794E+03 -.330E+03 -.666E+02 0.811E+03 0.373E+03 0.138E+02 -.172E+02 -.436E+02 -.416E-03 -.315E-04 -.606E-03
0.185E+03 -.750E+03 0.122E+01 -.221E+03 0.762E+03 0.114E+02 0.359E+02 -.112E+02 -.127E+02 0.702E-03 -.711E-03 -.471E-03
0.418E+02 -.862E+03 -.692E+02 -.441E+02 0.911E+03 0.761E+02 0.230E+01 -.485E+02 -.676E+01 0.428E-03 -.458E-03 -.767E-03
-.209E+03 -.837E+03 0.271E+03 0.221E+03 0.848E+03 -.284E+03 -.116E+02 -.116E+02 0.130E+02 -.445E-03 0.530E-04 -.102E-02
-----------------------------------------------------------------------------------------------
-.894E+02 0.431E+02 0.346E+02 0.853E-13 0.114E-12 0.114E-12 0.895E+02 -.431E+02 -.345E+02 0.155E-02 -.501E-02 -.393E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50551 7.78908 0.68188 -0.000037 0.002197 -0.011587
6.50978 9.75668 4.81670 -0.005370 -0.002289 -0.004004
0.75730 7.78346 2.08606 0.002515 -0.004625 0.009262
0.75843 9.71018 3.44274 -0.005148 0.002379 -0.003233
6.57705 13.72397 4.73619 -0.063977 -0.071157 0.005586
0.78768 13.61201 3.31920 0.016189 -0.007120 0.034318
6.49383 11.62177 0.71954 0.012984 -0.009636 -0.021027
6.47747 5.81643 4.79016 0.002463 -0.001058 0.010938
0.76090 11.61126 2.08094 -0.001790 0.010168 -0.008061
0.72891 5.79736 3.40303 0.000932 0.000116 -0.013112
2.53330 16.65949 5.65906 -0.175130 -0.479761 0.050408
6.50854 7.79966 6.12246 0.002934 -0.005650 -0.008435
6.50815 9.73114 10.17701 0.004738 0.005430 0.008778
0.75924 7.82201 7.52190 0.000486 -0.013191 0.008546
0.76682 9.80640 8.80752 -0.007987 -0.024984 0.016679
6.51580 13.60433 10.28505 0.005210 -0.005860 0.010117
0.76871 13.70002 8.94056 0.004746 0.091089 -0.073899
6.52040 11.75463 6.08451 -0.002111 -0.000616 -0.011831
6.47778 5.79688 10.21384 0.002610 0.001815 0.010779
0.76695 11.78126 7.48445 -0.010927 0.110361 0.097869
0.73128 5.82412 8.83288 0.001773 -0.002887 -0.013521
2.67402 7.78915 0.68313 0.003695 -0.002478 -0.010719
2.67905 9.74404 4.80780 0.000961 0.027677 0.004690
4.59015 7.79309 2.08549 0.002856 0.000238 0.017213
4.59762 9.72043 3.44513 0.005770 -0.029445 0.015779
2.69714 13.65633 4.69134 0.097521 0.129346 0.022683
4.64969 13.67872 3.36893 -0.016123 -0.039378 -0.008539
2.70157 11.61763 0.73710 -0.006732 0.023082 -0.026975
2.64464 5.80891 4.78832 0.001382 0.006426 0.015462
4.60639 11.65481 2.13862 0.013429 -0.049730 -0.068284
4.56139 5.80512 3.40399 0.001724 0.006934 -0.017113
2.67151 7.79165 6.12164 0.003360 0.001400 -0.017188
2.68513 9.73303 10.18256 -0.006065 0.009115 0.017136
4.58966 7.80743 7.51294 0.000815 0.001660 0.016601
4.59593 9.78423 8.80182 -0.000477 0.007626 -0.008100
2.69254 13.59798 10.30525 -0.098610 -0.044173 0.032843
4.59238 13.67997 8.92531 -0.050465 -0.166400 0.057208
2.68785 11.72964 6.09551 -0.014538 0.081942 -0.008069
2.64659 5.79707 10.21550 0.000018 0.000269 0.013056
4.60504 11.76816 7.48871 0.009086 0.004086 0.061189
4.56169 5.81575 8.83174 0.001822 -0.003662 -0.014632
4.62882 16.70877 8.06191 -0.097099 0.005595 -0.179442
2.66671 15.01795 5.65743 0.135999 0.473306 -0.210110
0.86120 14.93504 2.28107 -0.025939 0.039429 -0.001323
2.56155 4.50676 5.86016 0.004413 0.003402 -0.005187
0.64372 4.48739 2.34055 0.002111 -0.001883 0.004825
2.78230 14.92264 0.50333 0.026217 0.003094 0.017387
0.93411 15.21968 8.35874 -0.119669 1.008704 -0.777036
2.56084 4.49116 0.44519 0.001570 -0.004135 -0.005629
0.64660 4.53965 7.74032 0.001937 -0.005269 0.002903
6.59254 15.02305 5.77067 -0.035679 -0.015038 0.000369
4.71344 14.96202 2.28166 -0.045756 0.032599 0.050418
6.39164 4.51641 5.86437 0.003546 -0.001925 -0.005748
4.47821 4.49658 2.33965 0.002640 0.000328 0.005462
6.60933 14.93820 0.47452 -0.059911 0.009857 0.044025
4.54031 15.08580 8.04581 0.100434 0.238665 0.052281
6.39312 4.49138 0.44394 0.002253 -0.002028 -0.006383
4.47657 4.52765 7.74357 0.003360 -0.006106 0.004953
0.09692 15.03842 1.62639 0.002142 -0.029898 0.002021
7.15206 4.43414 6.51680 0.000470 0.007696 -0.001836
1.40263 4.39880 1.68885 -0.000065 0.006467 0.000411
2.01313 15.03657 1.15148 0.034723 -0.020434 -0.050474
0.50711 15.87417 7.72706 0.317283 -1.185258 0.914886
7.15166 4.40264 1.09627 -0.000018 0.004532 -0.002143
1.40901 4.44727 7.09155 -0.001046 0.005498 0.000660
7.26675 15.73167 5.72061 -0.111413 -0.026983 -0.160081
3.94011 15.05557 1.63153 0.008812 -0.045968 0.054457
3.32072 4.42266 6.51336 0.002445 0.009082 -0.003039
5.23673 4.40675 1.68753 -0.000034 0.007968 0.001273
5.84792 15.03850 1.13575 0.032275 0.008382 -0.040231
3.32002 4.40391 1.09680 -0.001574 0.006275 -0.000476
5.23806 4.44129 7.09274 0.000533 0.003560 0.000340
3.37471 18.97339 7.04088 -0.110820 0.116073 0.122734
3.54093 17.37313 6.86550 0.179138 -0.079627 -0.462685
6.13044 17.18435 7.80312 -0.220922 -0.012212 0.041152
2.42568 17.18672 4.15811 -0.112770 -0.141108 0.179903
4.18375 17.24692 9.50081 0.091322 -0.064229 -0.337940
1.00238 16.88996 6.20114 0.064818 0.160680 -0.094052
3.32516 19.92552 7.18179 -0.077140 0.445650 0.123311
4.38940 17.98876 5.42727 0.266881 -0.513997 0.531232
-----------------------------------------------------------------------------------
total drift: 0.061326 0.022702 0.075323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.8438623745 eV
energy without entropy= -444.8212614132 energy(sigma->0) = -444.83632872
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.922 0.162 1.788
6 0.708 0.932 0.153 1.793
7 0.725 0.940 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 0.618 0.916 0.457 1.991
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.920 0.060 1.703
16 0.711 0.931 0.151 1.792
17 0.703 0.917 0.176 1.795
18 0.725 0.923 0.056 1.704
19 0.706 0.918 0.148 1.772
20 0.725 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.706 0.913 0.158 1.776
27 0.709 0.922 0.151 1.781
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.710 0.928 0.151 1.789
37 0.705 0.916 0.161 1.782
38 0.724 0.923 0.057 1.704
39 0.706 0.918 0.148 1.772
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.622 0.941 0.477 2.041
43 1.238 2.957 0.005 4.201
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.234 2.954 0.007 4.195
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.244 2.943 0.010 4.196
52 1.247 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.137 0.005 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.007 0.001 0.145
74 1.016 2.026 0.009 3.051
75 1.474 3.749 0.006 5.228
76 1.476 3.745 0.006 5.227
77 1.476 3.742 0.006 5.223
78 1.471 3.755 0.005 5.231
79 1.471 3.751 0.007 5.229
80 1.499 3.596 0.003 5.098
--------------------------------------------------
tot 61.80 110.30 4.97 177.07
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): 795.957
User time (sec): 794.161
System time (sec): 1.796
Elapsed time (sec): 796.072
Maximum memory used (kb): 1592052.
Average memory used (kb): N/A
Minor page faults: 171956
Major page faults: 0
Voluntary context switches: 8626