iterations/neb0_image06_iter65_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 22:44:18
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 2.39
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.58 43 1.60 78 1.60 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.35 33 2.35 14 2.37 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.106 0.542 0.828- 48 1.66 36 2.34 16 2.35 20 2.41
18 0.851 0.464 0.564- 20 2.37 40 2.37 2 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.693- 38 2.37 18 2.37 15 2.38 17 2.41
21 0.096 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 3 2.37 24 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.35 38 2.38
27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.603 0.459 0.193- 25 2.34 28 2.35 7 2.35 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 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.353 0.536 0.953- 47 1.69 17 2.34 28 2.34 37 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.349 0.464 0.564- 40 2.36 20 2.37 23 2.37 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.77
43 0.349 0.593 0.516- 11 1.60 26 1.68
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.141 0.601 0.764- 63 0.97 17 1.66
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.743- 42 1.60 37 1.68
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.046 0.619 0.724- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.934 0.622 0.516- 51 0.97
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 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 0.430 0.756 0.657- 79 0.95
74 0.478 0.686 0.616- 80 1.48 11 1.76 42 1.77
75 0.795 0.679 0.717- 42 1.59
76 0.319 0.682 0.389- 11 1.58
77 0.531 0.684 0.864- 42 1.59
78 0.128 0.669 0.574- 11 1.60
79 0.427 0.793 0.668- 73 0.95
80 0.610 0.698 0.520- 74 1.48
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)
0.849268280 0.307768560 0.063354360
0.849726680 0.385158060 0.444342890
0.099280460 0.307576090 0.192589660
0.099189320 0.383616630 0.318532840
0.856521980 0.539975150 0.437021960
0.102185570 0.537198160 0.307145530
0.850788230 0.459157080 0.064454190
0.845413530 0.229803180 0.442050270
0.099314900 0.458525860 0.191996620
0.095280890 0.229126340 0.314119730
0.319217460 0.655812360 0.521774870
0.849603960 0.308012150 0.565360270
0.850083930 0.384232150 0.938192290
0.099637330 0.309185240 0.693736790
0.100082800 0.387517960 0.812548730
0.851729050 0.538224210 0.947764860
0.106443950 0.541846480 0.827616380
0.851036570 0.463503560 0.563752590
0.845468090 0.229089460 0.942448540
0.099776930 0.466372650 0.693005360
0.095677580 0.230220910 0.815004680
0.349185440 0.307629970 0.063355570
0.349318720 0.385515090 0.443843300
0.599133710 0.307921980 0.192727530
0.600055130 0.384055180 0.318772040
0.354122090 0.538082710 0.430350730
0.608478750 0.538393060 0.308931140
0.352010120 0.458019780 0.069026580
0.345249970 0.229847900 0.441880910
0.603434520 0.459207980 0.193034710
0.595352290 0.229374830 0.314196370
0.348902140 0.308219380 0.564685060
0.349603460 0.384175140 0.939053460
0.598910620 0.308412660 0.692988250
0.599451520 0.386218220 0.813045250
0.353359260 0.536113220 0.953265070
0.599225900 0.539219600 0.824398160
0.349149790 0.463503050 0.564385320
0.345543280 0.229028420 0.942595670
0.600186140 0.464246510 0.691272690
0.595364840 0.229767840 0.814869690
0.600270080 0.658782610 0.738579640
0.349279490 0.593388130 0.516106700
0.110521590 0.590100060 0.212105340
0.334728900 0.178322390 0.540674850
0.084407960 0.177282500 0.216183220
0.365177840 0.589159130 0.047418090
0.141078140 0.600772800 0.764307980
0.334527480 0.177353220 0.040928180
0.084753710 0.179330810 0.714437440
0.858244050 0.591748750 0.533430770
0.613663240 0.591141680 0.213697910
0.834520670 0.178303240 0.540920110
0.584733570 0.177601570 0.216051930
0.860224700 0.590564170 0.044273150
0.592381880 0.595731280 0.742753960
0.834623300 0.177382700 0.040731550
0.584698930 0.178727190 0.714729960
0.011770170 0.593264100 0.150760450
0.933519400 0.175284290 0.601326040
0.183183690 0.173906880 0.155834190
0.263914070 0.593857730 0.105756520
0.045862550 0.619322130 0.723623090
0.933412850 0.174014580 0.101083660
0.184024630 0.175835490 0.654371040
0.934095460 0.621697020 0.516048520
0.513505020 0.593800890 0.152896240
0.433747840 0.174997140 0.600932040
0.683524220 0.174246320 0.155696590
0.761233520 0.594186670 0.105320000
0.433341780 0.174081940 0.101286330
0.683827600 0.175475560 0.654463320
0.429779330 0.755585910 0.657035070
0.477636360 0.686277200 0.615697600
0.794608530 0.679050370 0.717091030
0.319193610 0.681675530 0.388735590
0.530791250 0.683756590 0.863590280
0.128248600 0.668955190 0.574031980
0.427132270 0.792691880 0.668073950
0.610089250 0.697903870 0.519776110
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)
0.84926828 0.30776856 0.06335436
0.84972668 0.38515806 0.44434289
0.09928046 0.30757609 0.19258966
0.09918932 0.38361663 0.31853284
0.85652198 0.53997515 0.43702196
0.10218557 0.53719816 0.30714553
0.85078823 0.45915708 0.06445419
0.84541353 0.22980318 0.44205027
0.09931490 0.45852586 0.19199662
0.09528089 0.22912634 0.31411973
0.31921746 0.65581236 0.52177487
0.84960396 0.30801215 0.56536027
0.85008393 0.38423215 0.93819229
0.09963733 0.30918524 0.69373679
0.10008280 0.38751796 0.81254873
0.85172905 0.53822421 0.94776486
0.10644395 0.54184648 0.82761638
0.85103657 0.46350356 0.56375259
0.84546809 0.22908946 0.94244854
0.09977693 0.46637265 0.69300536
0.09567758 0.23022091 0.81500468
0.34918544 0.30762997 0.06335557
0.34931872 0.38551509 0.44384330
0.59913371 0.30792198 0.19272753
0.60005513 0.38405518 0.31877204
0.35412209 0.53808271 0.43035073
0.60847875 0.53839306 0.30893114
0.35201012 0.45801978 0.06902658
0.34524997 0.22984790 0.44188091
0.60343452 0.45920798 0.19303471
0.59535229 0.22937483 0.31419637
0.34890214 0.30821938 0.56468506
0.34960346 0.38417514 0.93905346
0.59891062 0.30841266 0.69298825
0.59945152 0.38621822 0.81304525
0.35335926 0.53611322 0.95326507
0.59922590 0.53921960 0.82439816
0.34914979 0.46350305 0.56438532
0.34554328 0.22902842 0.94259567
0.60018614 0.46424651 0.69127269
0.59536484 0.22976784 0.81486969
0.60027008 0.65878261 0.73857964
0.34927949 0.59338813 0.51610670
0.11052159 0.59010006 0.21210534
0.33472890 0.17832239 0.54067485
0.08440796 0.17728250 0.21618322
0.36517784 0.58915913 0.04741809
0.14107814 0.60077280 0.76430798
0.33452748 0.17735322 0.04092818
0.08475371 0.17933081 0.71443744
0.85824405 0.59174875 0.53343077
0.61366324 0.59114168 0.21369791
0.83452067 0.17830324 0.54092011
0.58473357 0.17760157 0.21605193
0.86022470 0.59056417 0.04427315
0.59238188 0.59573128 0.74275396
0.83462330 0.17738270 0.04073155
0.58469893 0.17872719 0.71472996
0.01177017 0.59326410 0.15076045
0.93351940 0.17528429 0.60132604
0.18318369 0.17390688 0.15583419
0.26391407 0.59385773 0.10575652
0.04586255 0.61932213 0.72362309
0.93341285 0.17401458 0.10108366
0.18402463 0.17583549 0.65437104
0.93409546 0.62169702 0.51604852
0.51350502 0.59380089 0.15289624
0.43374784 0.17499714 0.60093204
0.68352422 0.17424632 0.15569659
0.76123352 0.59418667 0.10532000
0.43334178 0.17408194 0.10128633
0.68382760 0.17547556 0.65446332
0.42977933 0.75558591 0.65703507
0.47763636 0.68627720 0.61569760
0.79460853 0.67905037 0.71709103
0.31919361 0.68167553 0.38873559
0.53079125 0.68375659 0.86359028
0.12824860 0.66895519 0.57403198
0.42713227 0.79269188 0.66807395
0.61008925 0.69790387 0.51977611
position of ions in cartesian coordinates (Angst):
6.50802776 7.79460810 0.68658767
6.51154052 9.75459006 4.81545943
0.76079609 7.78973357 2.08714422
0.76009768 9.71555149 3.45202321
6.56361358 13.67551864 4.73612061
0.78305824 13.60518804 3.32861597
6.51967529 11.62870404 0.69850682
6.47848842 5.82004130 4.79061371
0.76106001 11.61271764 2.08071729
0.73014699 5.80289951 3.40419719
2.44619532 16.60923499 5.65460993
6.51060011 7.80077731 6.12695624
6.51427816 9.73114028 10.16743378
0.76353082 7.83048723 7.51820596
0.76694450 9.81435736 8.80580185
6.52688488 13.63117399 10.27117421
0.81569063 13.72291232 8.96909389
6.52157834 11.73878386 6.10953339
6.47890652 5.80196548 10.21355986
0.76460059 11.81144701 7.51027927
0.73318686 5.83062081 8.83241762
2.67584295 7.79109815 0.68660078
2.67686428 9.76363227 4.81004524
4.59122153 7.79849365 2.08863835
4.59828247 9.72665830 3.45461548
2.71367299 13.62759033 4.66382275
4.66283351 13.63545032 3.34796709
2.69748875 11.59990055 0.74805899
2.64568505 5.82117388 4.78877831
4.62417907 11.62999314 2.09196734
4.56224413 5.80919282 3.40502775
2.67367199 7.80602566 6.11963881
2.67904627 9.72969643 10.17676650
4.58951197 7.81092071 7.51009384
4.59365694 9.78143988 8.81118277
2.70782735 13.57771063 10.33078141
4.59192799 13.65638343 8.93421720
2.67556976 11.73877094 6.11639045
2.64793271 5.80041957 10.21515435
4.59928641 11.75759996 7.49150187
4.56234031 5.81914627 8.83095470
4.59992965 16.68446014 8.00417959
2.67656366 15.02826646 5.59318250
0.84693800 14.94499214 2.29864072
2.56506103 4.51622851 5.85943392
0.64682664 4.48989205 2.34283376
2.79839431 14.92116196 0.51388217
1.08109589 15.21529209 8.28300430
2.56351753 4.49168312 0.44354933
0.64947616 4.54176796 7.74254429
6.57680998 14.98674719 5.78092795
4.70256277 14.97137242 2.31589981
6.39501535 4.51574352 5.86209187
4.48087182 4.49797288 2.34141094
6.59198790 14.95674628 0.47979964
4.53948158 15.08760954 8.04941778
6.39580181 4.49242974 0.44141840
4.48060637 4.52648056 7.74571441
0.09019599 15.02512525 1.63383019
7.15365251 4.43928499 6.51672664
1.40375493 4.40440042 1.68881563
2.02239991 15.04015964 1.14611090
0.35144931 15.68507613 7.84209157
7.15283601 4.40712806 1.09546991
1.41019914 4.45324479 7.09158910
7.15806692 15.74522307 5.59255198
3.93504032 15.03872010 1.65697631
3.32385307 4.43201257 6.51245676
5.23791445 4.41299715 1.68732443
5.83340859 15.04849044 1.14138022
3.32074139 4.40883403 1.09766629
5.24023928 4.44412913 7.09258916
3.29344198 19.13611987 7.12045988
3.66017519 17.38079362 6.67247497
6.08916463 17.19776548 7.77130194
2.44601255 17.26425081 4.21282866
4.06750643 17.31695615 9.35895240
0.98278185 16.94209293 6.22093382
3.27315730 20.07587309 7.24009110
4.67517493 17.67525299 5.63294885
--------------------------------------------------------------------------------------------------------
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 2352
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) : 0.2102631E+04 (-0.1160591E+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 = 23478.80110721
-Hartree energ DENC = -37652.26653118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47514808
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02452247
eigenvalues EBANDS = -534.44143617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.63111837 eV
energy without entropy = 2102.65564083 energy(sigma->0) = 2102.63929252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2239893E+04 (-0.2151034E+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 = 23478.80110721
-Hartree energ DENC = -37652.26653118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47514808
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00605043
eigenvalues EBANDS = -2774.36492440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.26179696 eV
energy without entropy = -137.26784740 energy(sigma->0) = -137.26381377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3252683E+03 (-0.3220683E+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 = 23478.80110721
-Hartree energ DENC = -37652.26653118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47514808
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00329265
eigenvalues EBANDS = -3099.63047308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.53010343 eV
energy without entropy = -462.53339608 energy(sigma->0) = -462.53120098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1242606E+02 (-0.1236656E+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 = 23478.80110721
-Hartree energ DENC = -37652.26653118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47514808
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347685
eigenvalues EBANDS = -3112.05672225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.95616840 eV
energy without entropy = -474.95964525 energy(sigma->0) = -474.95732735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4457656E+00 (-0.4453623E+00)
number of electron 326.0000073 magnetization
augmentation part 11.8276563 magnetization
Broyden mixing:
rms(total) = 0.42223E+01 rms(broyden)= 0.42181E+01
rms(prec ) = 0.43761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -37652.26653118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47514808
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348518
eigenvalues EBANDS = -3112.50249617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.40193398 eV
energy without entropy = -475.40541916 energy(sigma->0) = -475.40309571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2933276E+02 (-0.1258141E+02)
number of electron 326.0000076 magnetization
augmentation part 9.4977633 magnetization
Broyden mixing:
rms(total) = 0.24875E+01 rms(broyden)= 0.24866E+01
rms(prec ) = 0.25141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38045.72760821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36417695
PAW double counting = 19923.44338500 -19254.00609471
entropy T*S EENTRO = 0.00391407
eigenvalues EBANDS = -2708.82992657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06917206 eV
energy without entropy = -446.07308612 energy(sigma->0) = -446.07047675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1642372E+00 (-0.1594816E+01)
number of electron 326.0000078 magnetization
augmentation part 8.9338190 magnetization
Broyden mixing:
rms(total) = 0.10508E+01 rms(broyden)= 0.10506E+01
rms(prec ) = 0.10758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
1.1977 1.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38115.18239880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.27949799
PAW double counting = 28331.02190551 -27661.67476517
entropy T*S EENTRO = 0.00332983
eigenvalues EBANDS = -2645.36396006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23340929 eV
energy without entropy = -446.23673912 energy(sigma->0) = -446.23451923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5029749E+00 (-0.1837505E+00)
number of electron 326.0000077 magnetization
augmentation part 9.1571662 magnetization
Broyden mixing:
rms(total) = 0.44927E+00 rms(broyden)= 0.44923E+00
rms(prec ) = 0.46267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
1.0405 1.0405 2.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38130.15340502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.19184302
PAW double counting = 31680.71738817 -31011.12398040
entropy T*S EENTRO = 0.00318717
eigenvalues EBANDS = -2632.04844872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73043436 eV
energy without entropy = -445.73362153 energy(sigma->0) = -445.73149675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5040116E-01 (-0.5220639E-01)
number of electron 326.0000077 magnetization
augmentation part 9.2152236 magnetization
Broyden mixing:
rms(total) = 0.84744E-01 rms(broyden)= 0.84707E-01
rms(prec ) = 0.89975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
2.5003 1.0934 1.0934 1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38177.98422519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36932464
PAW double counting = 34747.72618148 -34078.35317675
entropy T*S EENTRO = 0.00321036
eigenvalues EBANDS = -2588.12432916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68003320 eV
energy without entropy = -445.68324357 energy(sigma->0) = -445.68110332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8648417E-02 (-0.1266264E-01)
number of electron 326.0000077 magnetization
augmentation part 9.1723163 magnetization
Broyden mixing:
rms(total) = 0.49836E-01 rms(broyden)= 0.49795E-01
rms(prec ) = 0.53415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.3959 1.7730 0.9942 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38189.02363032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11645095
PAW double counting = 35127.05853559 -34457.64023022
entropy T*S EENTRO = 0.00320233
eigenvalues EBANDS = -2577.88599136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68868162 eV
energy without entropy = -445.69188395 energy(sigma->0) = -445.68974906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4396975E-02 (-0.2048590E-02)
number of electron 326.0000077 magnetization
augmentation part 9.1864845 magnetization
Broyden mixing:
rms(total) = 0.18465E-01 rms(broyden)= 0.18448E-01
rms(prec ) = 0.22011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
2.5402 1.9559 1.1227 0.9919 1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38188.19667333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98742060
PAW double counting = 34981.91238399 -34312.36928187
entropy T*S EENTRO = 0.00318803
eigenvalues EBANDS = -2578.71309742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69307860 eV
energy without entropy = -445.69626663 energy(sigma->0) = -445.69414127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2321643E-02 (-0.5573944E-03)
number of electron 326.0000077 magnetization
augmentation part 9.1891353 magnetization
Broyden mixing:
rms(total) = 0.11139E-01 rms(broyden)= 0.11134E-01
rms(prec ) = 0.14212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.8112 2.4892 0.9595 1.1249 1.1249 1.0527 1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38191.13604662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16194119
PAW double counting = 34988.37665981 -34318.83611401
entropy T*S EENTRO = 0.00318705
eigenvalues EBANDS = -2575.94800907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69540024 eV
energy without entropy = -445.69858729 energy(sigma->0) = -445.69646259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2556031E-02 (-0.3451961E-03)
number of electron 326.0000077 magnetization
augmentation part 9.1826325 magnetization
Broyden mixing:
rms(total) = 0.70192E-02 rms(broyden)= 0.70123E-02
rms(prec ) = 0.90935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
2.6880 2.3062 1.0596 1.0596 1.1074 1.1074 0.9982 0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.31162921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26459794
PAW double counting = 34965.99798459 -34296.45171632
entropy T*S EENTRO = 0.00318261
eigenvalues EBANDS = -2573.88335729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69795627 eV
energy without entropy = -445.70113888 energy(sigma->0) = -445.69901714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6671888E-03 (-0.5541977E-04)
number of electron 326.0000077 magnetization
augmentation part 9.1856325 magnetization
Broyden mixing:
rms(total) = 0.48555E-02 rms(broyden)= 0.48532E-02
rms(prec ) = 0.71650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
2.7709 2.2893 1.4651 1.1083 1.1083 1.0204 1.0204 0.9726 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.12605232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25405882
PAW double counting = 34962.75950382 -34293.21497741
entropy T*S EENTRO = 0.00318288
eigenvalues EBANDS = -2574.05732067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69862346 eV
energy without entropy = -445.70180634 energy(sigma->0) = -445.69968442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1763237E-02 (-0.4438782E-04)
number of electron 326.0000077 magnetization
augmentation part 9.1856701 magnetization
Broyden mixing:
rms(total) = 0.30369E-02 rms(broyden)= 0.30344E-02
rms(prec ) = 0.48993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
3.3345 2.3964 2.2428 1.0075 1.0075 1.0713 1.0713 1.1153 0.8704 0.7799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.64831487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27874795
PAW double counting = 34953.36047117 -34283.82550464
entropy T*S EENTRO = 0.00318264
eigenvalues EBANDS = -2573.55195036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70038670 eV
energy without entropy = -445.70356934 energy(sigma->0) = -445.70144758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2394114E-02 (-0.3790391E-04)
number of electron 326.0000077 magnetization
augmentation part 9.1862578 magnetization
Broyden mixing:
rms(total) = 0.29527E-02 rms(broyden)= 0.29516E-02
rms(prec ) = 0.36540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
3.9244 2.5925 2.3582 0.9952 0.9952 1.0535 1.0535 1.0793 1.0793 0.9037
0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.98713051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29063018
PAW double counting = 34943.55709106 -34274.02526667
entropy T*S EENTRO = 0.00318152
eigenvalues EBANDS = -2573.22426781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70278081 eV
energy without entropy = -445.70596233 energy(sigma->0) = -445.70384132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1098107E-02 (-0.2743948E-04)
number of electron 326.0000077 magnetization
augmentation part 9.1876431 magnetization
Broyden mixing:
rms(total) = 0.19617E-02 rms(broyden)= 0.19600E-02
rms(prec ) = 0.23484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
4.1440 2.5832 2.4260 1.0909 1.0909 1.1028 1.1028 1.0447 1.0447 1.0092
0.7897 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.89390754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28758516
PAW double counting = 34946.47274790 -34276.93923040
entropy T*S EENTRO = 0.00318127
eigenvalues EBANDS = -2573.31723672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70387892 eV
energy without entropy = -445.70706019 energy(sigma->0) = -445.70493934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4689090E-03 (-0.1324413E-04)
number of electron 326.0000077 magnetization
augmentation part 9.1875662 magnetization
Broyden mixing:
rms(total) = 0.19559E-02 rms(broyden)= 0.19541E-02
rms(prec ) = 0.21847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
4.9270 2.7096 2.2818 1.8202 1.0140 1.0140 1.0061 1.0061 1.1691 1.0193
1.0193 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.76145507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28720019
PAW double counting = 34955.34462435 -34285.81015786
entropy T*S EENTRO = 0.00318131
eigenvalues EBANDS = -2573.45072216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70434783 eV
energy without entropy = -445.70752913 energy(sigma->0) = -445.70540826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2899819E-03 (-0.3916221E-05)
number of electron 326.0000077 magnetization
augmentation part 9.1871222 magnetization
Broyden mixing:
rms(total) = 0.14233E-02 rms(broyden)= 0.14230E-02
rms(prec ) = 0.15661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
6.2497 3.0062 2.3701 2.3701 1.0490 1.0490 0.9956 0.9956 0.9540 0.9540
0.9712 0.9712 0.9164 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.64653631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28660388
PAW double counting = 34959.61537725 -34290.08103537
entropy T*S EENTRO = 0.00318151
eigenvalues EBANDS = -2573.56521020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70463781 eV
energy without entropy = -445.70781932 energy(sigma->0) = -445.70569831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1382479E-03 (-0.3894689E-05)
number of electron 326.0000077 magnetization
augmentation part 9.1870403 magnetization
Broyden mixing:
rms(total) = 0.67137E-03 rms(broyden)= 0.67057E-03
rms(prec ) = 0.75355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
6.5459 3.1087 2.4724 2.2061 1.0547 1.0547 1.0016 1.0016 1.0965 1.0965
0.9494 0.9494 0.9688 0.9688 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.48231195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28346042
PAW double counting = 34961.47352275 -34291.93845511
entropy T*S EENTRO = 0.00318171
eigenvalues EBANDS = -2573.72715529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70477606 eV
energy without entropy = -445.70795776 energy(sigma->0) = -445.70583662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4503170E-04 (-0.9879090E-06)
number of electron 326.0000077 magnetization
augmentation part 9.1869344 magnetization
Broyden mixing:
rms(total) = 0.39154E-03 rms(broyden)= 0.39121E-03
rms(prec ) = 0.46581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
6.8111 3.0984 2.3827 2.3827 1.0714 1.0714 1.2605 1.2605 1.0029 1.0029
0.9381 0.9381 0.9211 0.9211 0.8284 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.40664418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28278576
PAW double counting = 34960.14090720 -34290.60597021
entropy T*S EENTRO = 0.00318172
eigenvalues EBANDS = -2573.80206280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70482109 eV
energy without entropy = -445.70800281 energy(sigma->0) = -445.70588166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3440820E-04 (-0.3593673E-06)
number of electron 326.0000077 magnetization
augmentation part 9.1869535 magnetization
Broyden mixing:
rms(total) = 0.30116E-03 rms(broyden)= 0.30108E-03
rms(prec ) = 0.36216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
7.2016 3.1680 2.3958 2.3958 1.7738 1.0124 1.0124 1.0253 1.0253 1.0880
1.0880 1.1087 1.1087 0.8946 0.8946 0.8527 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.33715998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28222790
PAW double counting = 34958.63375970 -34289.09844397
entropy T*S EENTRO = 0.00318170
eigenvalues EBANDS = -2573.87140225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70485550 eV
energy without entropy = -445.70803719 energy(sigma->0) = -445.70591606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3487734E-04 (-0.2252814E-06)
number of electron 326.0000077 magnetization
augmentation part 9.1869322 magnetization
Broyden mixing:
rms(total) = 0.23335E-03 rms(broyden)= 0.23329E-03
rms(prec ) = 0.27021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
7.5268 3.6000 2.6623 2.3161 2.3161 1.0626 1.0626 1.2192 1.2192 0.9912
0.9912 0.9399 0.9399 1.0276 0.9753 0.9753 0.8365 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.25776617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28240665
PAW double counting = 34957.45430559 -34287.91934421
entropy T*S EENTRO = 0.00318166
eigenvalues EBANDS = -2573.95065531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70489037 eV
energy without entropy = -445.70807204 energy(sigma->0) = -445.70595093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2100784E-04 (-0.2807526E-06)
number of electron 326.0000077 magnetization
augmentation part 9.1869065 magnetization
Broyden mixing:
rms(total) = 0.18214E-03 rms(broyden)= 0.18201E-03
rms(prec ) = 0.19933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
7.6060 3.7521 2.7570 2.3131 2.3131 1.0480 1.0480 1.2013 1.2013 0.9406
0.9406 0.9813 0.9813 0.9699 0.9699 0.9505 0.8460 0.7777 0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.18396756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28208006
PAW double counting = 34957.18882097 -34287.65416412
entropy T*S EENTRO = 0.00318163
eigenvalues EBANDS = -2574.02384378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70491138 eV
energy without entropy = -445.70809301 energy(sigma->0) = -445.70597192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6070619E-05 (-0.1355284E-06)
number of electron 326.0000077 magnetization
augmentation part 9.1869065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.80110721
-Hartree energ DENC = -38193.15890917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28193141
PAW double counting = 34957.26362110 -34287.72879348
entropy T*S EENTRO = 0.00318162
eigenvalues EBANDS = -2574.04893035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70491745 eV
energy without entropy = -445.70809907 energy(sigma->0) = -445.70597799
--------------------------------------------------------------------------------------------------------
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 -89.2792 2 -89.3147 3 -89.2734 4 -89.2979 5 -89.6147
6 -89.5657 7 -89.1974 8 -89.6335 9 -89.1911 10 -89.6259
11 -91.4892 12 -89.2381 13 -89.2887 14 -89.2572 15 -89.3440
16 -89.5716 17 -89.5555 18 -89.3179 19 -89.6286 20 -89.3308
21 -89.6377 22 -89.2710 23 -89.3434 24 -89.2786 25 -89.2958
26 -89.7939 27 -89.5670 28 -89.1573 29 -89.6363 30 -89.1891
31 -89.6287 32 -89.2504 33 -89.2939 34 -89.2529 35 -89.3430
36 -89.4998 37 -89.8232 38 -89.3536 39 -89.6219 40 -89.3746
41 -89.6365 42 -91.3346 43 -76.9654 44 -76.4755 45 -76.4481
46 -76.4485 47 -76.4340 48 -76.4058 49 -76.4481 50 -76.4521
51 -76.4722 52 -76.4372 53 -76.4404 54 -76.4497 55 -76.4697
56 -76.9083 57 -76.4545 58 -76.4448 59 -39.6902 60 -39.7624
61 -39.7912 62 -39.6875 63 -40.4273 64 -39.7941 65 -39.7646
66 -40.5883 67 -39.5945 68 -39.7724 69 -39.7911 70 -39.6693
71 -39.7904 72 -39.7595 73 -39.6290 74 -71.1080 75 -81.4898
76 -81.4268 77 -81.3511 78 -81.9470 79 -79.2279 80 -81.9179
E-fermi : -0.0403 XC(G=0): -5.5272 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3287 2.00000
2 -26.1459 2.00000
3 -25.8262 2.00000
4 -25.5106 2.00000
5 -25.3635 2.00000
6 -23.6427 2.00000
7 -21.2514 2.00000
8 -21.1811 2.00000
9 -21.1378 2.00000
10 -21.0747 2.00000
11 -20.9469 2.00000
12 -20.7778 2.00000
13 -20.6896 2.00000
14 -20.6681 2.00000
15 -20.6594 2.00000
16 -20.6527 2.00000
17 -20.6499 2.00000
18 -20.6490 2.00000
19 -20.6448 2.00000
20 -20.2135 2.00000
21 -20.1529 2.00000
22 -20.1083 2.00000
23 -16.6021 2.00000
24 -11.8663 2.00000
25 -11.2564 2.00000
26 -11.0988 2.00000
27 -10.8004 2.00000
28 -10.7649 2.00000
29 -10.6137 2.00000
30 -10.3648 2.00000
31 -10.3051 2.00000
32 -10.1978 2.00000
33 -10.0679 2.00000
34 -9.8804 2.00000
35 -9.8677 2.00000
36 -9.7373 2.00000
37 -9.7271 2.00000
38 -9.6549 2.00000
39 -9.6168 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.126 26.688 0.002 0.001 0.000 0.003 0.001 0.000
26.688 37.245 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy 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 29703.32563-35122.97303 28898.38289 66.38487 -38.80547 -56.85019
Hartree 34097.30440-28821.83804 32917.58343 17.15064 -0.18801 11.47461
E(xc) -1329.04654 -1330.23295 -1327.82700 0.22557 -0.08273 -0.21752
Local -68058.76061 59676.27746-66042.73239 -81.35052 29.06338 24.63614
n-local 904.21407 905.10175 906.16434 0.21016 -1.98092 -1.36097
augment -25.17358 -19.45826 -23.32842 -0.41196 0.82905 3.11790
Kinetic 4564.53445 4551.64818 4507.40418 -2.58640 10.56823 18.68017
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9544752 -16.9182416 -19.7963215 -0.3776465 -0.5964733 -0.5198731
in kB 0.7270783 -12.8875923 -15.0799903 -0.2876749 -0.4543678 -0.3960171
external PRESSURE = -9.0801681 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50803 7.79461 0.68659 -0.002446 0.008107 0.028840
6.51154 9.75459 4.81546 0.001466 -0.013792 -0.018664
0.76080 7.78973 2.08714 -0.004559 -0.003683 -0.018723
0.76010 9.71555 3.45202 -0.013287 -0.003399 0.014017
6.56361 13.67552 4.73612 -0.009386 -0.022606 -0.027388
0.78306 13.60519 3.32862 0.035227 -0.012420 0.001398
6.51968 11.62870 0.69851 -0.007493 -0.000087 0.000496
6.47849 5.82004 4.79061 0.001374 -0.005978 -0.003020
0.76106 11.61272 2.08072 0.009447 -0.009583 -0.057490
0.73015 5.80290 3.40420 -0.002000 0.001690 0.000336
2.44620 16.60923 5.65461 -0.016842 -0.007252 -0.063253
6.51060 7.80078 6.12696 0.000983 -0.011665 0.023396
6.51428 9.73114 10.16743 -0.004316 -0.018522 -0.037292
0.76353 7.83049 7.51821 -0.002180 -0.022697 -0.035901
0.76694 9.81436 8.80580 0.001509 -0.049892 0.059229
6.52688 13.63117 10.27117 0.033660 0.008929 0.019939
0.81569 13.72291 8.96909 -0.006913 -0.191912 0.026105
6.52158 11.73878 6.10953 -0.007303 0.011901 0.049945
6.47891 5.80197 10.21356 0.003672 0.010080 0.002289
0.76460 11.81145 7.51028 -0.003250 -0.028145 -0.013938
0.73319 5.83062 8.83242 0.001487 -0.004738 0.009160
2.67584 7.79110 0.68660 0.007633 0.001153 0.030968
2.67686 9.76363 4.81005 0.008993 -0.013712 -0.052588
4.59122 7.79849 2.08864 0.007279 -0.004362 -0.022244
4.59828 9.72666 3.45462 0.019998 -0.017493 0.016528
2.71367 13.62759 4.66382 -0.026254 -0.090621 -0.047653
4.66283 13.63545 3.34797 -0.068220 0.022592 0.051857
2.69749 11.59990 0.74806 0.018172 -0.000306 0.012190
2.64569 5.82117 4.78878 0.002215 -0.015830 -0.011065
4.62418 11.62999 2.09197 -0.006120 0.013646 0.010003
4.56224 5.80919 3.40503 0.004247 0.006344 -0.001445
2.67367 7.80603 6.11964 0.003556 -0.027807 0.037618
2.67905 9.72970 10.17677 0.007941 -0.007578 -0.032740
4.58951 7.81092 7.51009 0.010360 -0.004120 -0.027178
4.59366 9.78144 8.81118 0.006951 -0.014509 0.050357
2.70783 13.57771 10.33078 0.013895 0.020008 0.003774
4.59193 13.65638 8.93422 0.019788 0.004327 0.013789
2.67557 11.73877 6.11639 0.005149 0.083491 0.025997
2.64793 5.80042 10.21515 0.003112 -0.004405 0.000119
4.59929 11.75760 7.49150 0.005517 0.013617 -0.029251
4.56234 5.81915 8.83095 0.003236 -0.007433 0.007939
4.59993 16.68446 8.00418 0.131570 0.146743 0.064792
2.67656 15.02827 5.59318 -0.030962 -0.059800 -0.038650
0.84694 14.94499 2.29864 0.011618 -0.019948 0.025466
2.56506 4.51623 5.85943 -0.010252 0.007790 0.001430
0.64683 4.48989 2.34283 -0.005434 0.010073 0.006529
2.79839 14.92116 0.51388 0.037830 -0.002096 0.008793
1.08110 15.21529 8.28300 -0.017379 0.027576 -0.074585
2.56352 4.49168 0.44355 -0.006727 0.000737 -0.006288
0.64948 4.54177 7.74254 -0.006425 0.012324 0.004000
6.57681 14.98675 5.78093 -0.032289 -0.060430 0.020711
4.70256 14.97137 2.31590 0.028822 -0.028461 0.016127
6.39502 4.51574 5.86209 -0.005582 0.002521 -0.004694
4.48087 4.49797 2.34141 -0.006626 0.011002 0.008146
6.59199 14.95675 0.47980 0.003894 0.026119 -0.011047
4.53948 15.08761 8.04942 -0.055933 -0.225964 0.080214
6.39580 4.49243 0.44142 -0.002109 0.012378 -0.010641
4.48061 4.52648 7.74571 -0.006004 0.007343 0.007236
0.09020 15.02513 1.63383 -0.030999 0.017286 0.008952
7.15365 4.43928 6.51673 0.008425 0.003526 0.003718
1.40375 4.40440 1.68882 0.008567 0.008514 -0.000606
2.02240 15.04016 1.14611 -0.010893 -0.015069 0.016806
0.35145 15.68508 7.84209 -0.098982 0.016126 0.008456
7.15284 4.40713 1.09547 0.006428 0.006018 0.002130
1.41020 4.45324 7.09159 0.007935 0.010621 -0.001276
7.15807 15.74522 5.59255 -0.063121 0.067642 -0.061122
3.93504 15.03872 1.65698 -0.001959 -0.006915 0.021991
3.32385 4.43201 6.51246 0.009069 0.011890 0.004223
5.23791 4.41300 1.68732 0.005497 0.005797 -0.000446
5.83341 15.04849 1.14138 -0.007884 -0.010223 0.006996
3.32074 4.40883 1.09767 0.006757 0.005114 0.001969
5.24024 4.44413 7.09259 0.009442 0.003263 -0.001910
3.29344 19.13612 7.12046 0.050189 -0.334288 -0.106856
3.66018 17.38079 6.67247 0.073890 0.162139 -0.284000
6.08916 17.19777 7.77130 0.069756 -0.046597 0.179798
2.44601 17.26425 4.21283 0.122863 0.094680 -0.056865
4.06751 17.31696 9.35895 -0.106967 0.013258 -0.055256
0.98278 16.94209 6.22093 -0.012077 0.112659 0.061197
3.27316 20.07587 7.24009 -0.067381 0.382706 0.083719
4.67517 17.67525 5.63295 -0.062864 0.032605 0.074390
-----------------------------------------------------------------------------------
total drift: 0.065207 0.037420 0.043032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7049174515 eV
energy without entropy= -445.7080990741 energy(sigma->0) = -445.70597799
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.925 0.057 1.705
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.925 0.155 1.785
6 0.707 0.933 0.150 1.791
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.147 1.770
11 0.630 0.959 0.492 2.081
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.063 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.924 0.061 1.707
16 0.709 0.928 0.149 1.786
17 0.706 0.928 0.160 1.794
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.770
20 0.724 0.921 0.056 1.700
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.930 0.062 1.714
24 0.723 0.925 0.057 1.706
25 0.722 0.934 0.063 1.719
26 0.708 0.913 0.151 1.772
27 0.708 0.927 0.150 1.785
28 0.723 0.950 0.061 1.734
29 0.706 0.915 0.147 1.769
30 0.723 0.944 0.060 1.728
31 0.706 0.916 0.147 1.770
32 0.724 0.929 0.058 1.710
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.937 0.151 1.796
37 0.706 0.910 0.151 1.766
38 0.722 0.927 0.057 1.707
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.628 0.960 0.494 2.081
43 1.237 2.975 0.006 4.218
44 1.247 2.932 0.009 4.188
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 1.248 2.939 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.937 0.010 4.193
52 1.247 2.932 0.009 4.188
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.974 0.005 4.215
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.142 0.007 0.001 0.150
74 1.000 2.040 0.018 3.059
75 1.474 3.753 0.006 5.232
76 1.475 3.750 0.006 5.231
77 1.476 3.747 0.006 5.229
78 1.473 3.756 0.005 5.235
79 1.472 3.751 0.008 5.230
80 1.495 3.631 0.009 5.134
--------------------------------------------------
tot 61.81 110.52 5.01 177.34
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): 710.466
User time (sec): 708.858
System time (sec): 1.608
Elapsed time (sec): 710.781
Maximum memory used (kb): 1573764.
Average memory used (kb): N/A
Minor page faults: 163403
Major page faults: 0
Voluntary context switches: 8945