./iterations/neb0_image05_iter33_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 15:36:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.325 0.656 0.520- 76 1.57 43 1.59 78 1.60 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.308 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.68 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.67 27 2.34 6 2.35 38 2.38
27 0.606 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.35 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.459 0.194- 25 2.35 7 2.35 28 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.35 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 0.348 0.537 0.950- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.564- 40 2.37 20 2.37 23 2.38 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 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.608 0.659 0.739- 75 1.59 77 1.59 56 1.59 74 1.81
43 0.356 0.594 0.519- 11 1.59 26 1.67
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.137 0.601 0.761- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.00 21 1.69
51 0.854 0.594 0.529- 66 0.97 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.597 0.743- 42 1.59 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.042 0.622 0.726- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.00
66 0.944 0.621 0.522- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.432 0.753 0.656- 79 0.91
74 0.482 0.688 0.614- 80 1.43 11 1.77 42 1.81
75 0.804 0.678 0.720- 42 1.59
76 0.342 0.678 0.385- 11 1.57
77 0.549 0.681 0.869- 42 1.59
78 0.130 0.670 0.563- 11 1.60
79 0.420 0.788 0.676- 73 0.91
80 0.583 0.718 0.529- 74 1.43
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)
0.848582860 0.307317100 0.063365460
0.849127390 0.385153060 0.443974510
0.098557960 0.307125920 0.192421280
0.098615880 0.383316610 0.318193380
0.855778140 0.540882620 0.435964730
0.103214720 0.537431850 0.307798430
0.848468610 0.458595190 0.066116250
0.845131710 0.229494220 0.441980670
0.099488420 0.458481020 0.191575260
0.094952310 0.228729750 0.314097200
0.324684200 0.656060860 0.519835220
0.849016120 0.307790920 0.565099030
0.849218860 0.383878100 0.938591480
0.098813140 0.308371850 0.693562030
0.099642190 0.386564100 0.813440320
0.849310850 0.537452380 0.947954060
0.100188710 0.541839990 0.824265510
0.850394300 0.464011510 0.562518520
0.845136850 0.228705200 0.942467920
0.099082070 0.465590110 0.692065310
0.095217810 0.229628780 0.815095300
0.348707710 0.307307510 0.063417880
0.349231110 0.385022080 0.443337090
0.598674770 0.307394420 0.192504780
0.599692960 0.383383640 0.318637640
0.354489290 0.539258450 0.432463200
0.606488440 0.538793820 0.309765600
0.351278780 0.458562510 0.067590760
0.345020370 0.229279950 0.441796620
0.600747630 0.459204880 0.194339190
0.595125920 0.228984090 0.314124320
0.348487470 0.307599380 0.564950430
0.349869160 0.384034050 0.939190070
0.598736830 0.308063940 0.692966970
0.599434880 0.386076920 0.812867430
0.347582870 0.536655330 0.950416630
0.596208150 0.539788470 0.824115280
0.349777490 0.463746670 0.563754310
0.345136670 0.228698700 0.942620890
0.600579970 0.464579830 0.691375350
0.595066460 0.229431590 0.815018360
0.607968470 0.659310520 0.738873170
0.355867890 0.593933420 0.518751630
0.111836230 0.589987270 0.211561530
0.334110660 0.177863910 0.540975130
0.083805220 0.176950320 0.215943550
0.363506790 0.589077120 0.046365520
0.136646800 0.601269270 0.760529860
0.333933740 0.177037010 0.041088340
0.084141120 0.178776680 0.714383350
0.853723910 0.594009080 0.529242250
0.613736110 0.590622200 0.212055330
0.833933110 0.178149530 0.541336770
0.584142960 0.177221260 0.215908880
0.861873080 0.589823380 0.044218430
0.591332170 0.596598100 0.742600910
0.834051210 0.177076510 0.041005500
0.583981970 0.178466630 0.714611090
0.012301400 0.593374690 0.150783690
0.933192160 0.174975620 0.601489090
0.182848560 0.173559840 0.155831650
0.262834000 0.593456960 0.105588300
0.041810490 0.622199210 0.726193520
0.933031160 0.173676050 0.101184870
0.183600140 0.175332090 0.654477790
0.943693010 0.620940380 0.521721900
0.513504200 0.593706860 0.151495460
0.433245210 0.174612830 0.601175810
0.683095460 0.173787380 0.155729480
0.762498890 0.593798630 0.104836480
0.432968980 0.173694490 0.101223020
0.683370880 0.175173090 0.654578080
0.431732390 0.753277940 0.656223050
0.482152180 0.687664600 0.614052750
0.803971970 0.677671920 0.719829270
0.342492140 0.677777480 0.384749980
0.548882240 0.681475500 0.869303730
0.129832850 0.669568640 0.563057500
0.420405620 0.787801250 0.676399770
0.583027200 0.718449290 0.529240240
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)
0.84858286 0.30731710 0.06336546
0.84912739 0.38515306 0.44397451
0.09855796 0.30712592 0.19242128
0.09861588 0.38331661 0.31819338
0.85577814 0.54088262 0.43596473
0.10321472 0.53743185 0.30779843
0.84846861 0.45859519 0.06611625
0.84513171 0.22949422 0.44198067
0.09948842 0.45848102 0.19157526
0.09495231 0.22872975 0.31409720
0.32468420 0.65606086 0.51983522
0.84901612 0.30779092 0.56509903
0.84921886 0.38387810 0.93859148
0.09881314 0.30837185 0.69356203
0.09964219 0.38656410 0.81344032
0.84931085 0.53745238 0.94795406
0.10018871 0.54183999 0.82426551
0.85039430 0.46401151 0.56251852
0.84513685 0.22870520 0.94246792
0.09908207 0.46559011 0.69206531
0.09521781 0.22962878 0.81509530
0.34870771 0.30730751 0.06341788
0.34923111 0.38502208 0.44333709
0.59867477 0.30739442 0.19250478
0.59969296 0.38338364 0.31863764
0.35448929 0.53925845 0.43246320
0.60648844 0.53879382 0.30976560
0.35127878 0.45856251 0.06759076
0.34502037 0.22927995 0.44179662
0.60074763 0.45920488 0.19433919
0.59512592 0.22898409 0.31412432
0.34848747 0.30759938 0.56495043
0.34986916 0.38403405 0.93919007
0.59873683 0.30806394 0.69296697
0.59943488 0.38607692 0.81286743
0.34758287 0.53665533 0.95041663
0.59620815 0.53978847 0.82411528
0.34977749 0.46374667 0.56375431
0.34513667 0.22869870 0.94262089
0.60057997 0.46457983 0.69137535
0.59506646 0.22943159 0.81501836
0.60796847 0.65931052 0.73887317
0.35586789 0.59393342 0.51875163
0.11183623 0.58998727 0.21156153
0.33411066 0.17786391 0.54097513
0.08380522 0.17695032 0.21594355
0.36350679 0.58907712 0.04636552
0.13664680 0.60126927 0.76052986
0.33393374 0.17703701 0.04108834
0.08414112 0.17877668 0.71438335
0.85372391 0.59400908 0.52924225
0.61373611 0.59062220 0.21205533
0.83393311 0.17814953 0.54133677
0.58414296 0.17722126 0.21590888
0.86187308 0.58982338 0.04421843
0.59133217 0.59659810 0.74260091
0.83405121 0.17707651 0.04100550
0.58398197 0.17846663 0.71461109
0.01230140 0.59337469 0.15078369
0.93319216 0.17497562 0.60148909
0.18284856 0.17355984 0.15583165
0.26283400 0.59345696 0.10558830
0.04181049 0.62219921 0.72619352
0.93303116 0.17367605 0.10118487
0.18360014 0.17533209 0.65447779
0.94369301 0.62094038 0.52172190
0.51350420 0.59370686 0.15149546
0.43324521 0.17461283 0.60117581
0.68309546 0.17378738 0.15572948
0.76249889 0.59379863 0.10483648
0.43296898 0.17369449 0.10122302
0.68337088 0.17517309 0.65457808
0.43173239 0.75327794 0.65622305
0.48215218 0.68766460 0.61405275
0.80397197 0.67767192 0.71982927
0.34249214 0.67777748 0.38474998
0.54888224 0.68147550 0.86930373
0.12983285 0.66956864 0.56305750
0.42040562 0.78780125 0.67639977
0.58302720 0.71844929 0.52924024
position of ions in cartesian coordinates (Angst):
6.50277531 7.78317434 0.68670797
6.50694810 9.75446343 4.81146720
0.75525950 7.77833248 2.08531944
0.75570335 9.70795313 3.44834439
6.55791346 13.69850141 4.72466313
0.79094472 13.61110652 3.33569161
6.50189981 11.61447350 0.71651899
6.47632881 5.81221651 4.78985944
0.76238971 11.61158201 2.07615090
0.72762905 5.79285539 3.40395302
2.48808749 16.61552855 5.63358944
6.50609543 7.79517440 6.12412511
6.50764905 9.72217354 10.17175990
0.75721497 7.80988715 7.51631205
0.76356807 9.79019971 8.81546424
6.50835397 13.61162647 10.27322462
0.76775610 13.72274795 8.93277964
6.51665656 11.75164830 6.09615946
6.47636820 5.79223364 10.21376989
0.75927581 11.79162824 7.50009170
0.72966360 5.81562441 8.83339969
2.67218205 7.78293146 0.68727605
2.67619292 9.75114620 4.80455931
4.58770463 7.78513256 2.08622435
4.59550712 9.70965074 3.45315895
2.71648688 13.65736736 4.68671614
4.64758156 13.64560004 3.35701035
2.69188442 11.61364584 0.73249864
2.64392560 5.80678987 4.78786484
4.60358916 11.62991463 2.10610433
4.56050944 5.79929686 3.40424693
2.67049433 7.79032342 6.12251470
2.68108236 9.72612316 10.17824698
4.58818020 7.80208896 7.50986323
4.59352943 9.77786129 8.80925568
2.66356229 13.59144022 10.29991213
4.56880267 13.67079075 8.93115156
2.68037988 11.74494091 6.10955203
2.64481682 5.79206902 10.21542767
4.60230437 11.76604169 7.49261443
4.56005379 5.81063033 8.83256587
4.65892318 16.69783009 8.00736065
2.72705123 15.04207658 5.62184629
0.85701221 14.94213560 2.29274731
2.56032340 4.50461696 5.86268814
0.64220778 4.48147919 2.34023640
2.78558888 14.91908496 0.50247520
1.04713809 15.22786579 8.24205983
2.55896764 4.48367472 0.44528502
0.64478182 4.52773395 7.74195810
6.54217169 15.04399276 5.73553587
4.70312118 14.95821596 2.29809875
6.39051282 4.51185063 5.86660732
4.47634592 4.48834108 2.33986067
6.60461960 14.93798489 0.47920662
4.53143755 15.10956280 8.04775914
6.39141783 4.48467511 0.44438726
4.47511223 4.51988156 7.74442618
0.09426686 15.02792607 1.63408205
7.15114484 4.43146755 6.51849366
1.40118680 4.39561122 1.68878811
2.01412323 15.03000966 1.14428786
0.32039797 15.75794163 7.86994799
7.14991108 4.39855438 1.09656674
1.40694623 4.44049558 7.09274597
7.23161390 15.72606025 5.65403588
3.93503404 15.03633868 1.64179569
3.32000137 4.42227946 6.51509856
5.23462882 4.40137394 1.68768086
5.84310524 15.03866286 1.13614019
3.31788459 4.39902139 1.09698019
5.23673939 4.43646871 7.09383284
3.30840848 19.07766776 7.11165981
3.69478037 17.41593119 6.65464931
6.16091760 17.16285458 7.80097695
2.62455152 17.16552801 4.16963557
4.20613949 17.25918481 9.42087054
0.99492211 16.95762929 6.10200052
3.22161031 19.95201202 7.33032017
4.46779574 18.19559041 5.73551408
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2362
Maximum index for augmentation-charges 4213 (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) : 0.2104473E+04 (-0.1160713E+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 = 23183.94640101
-Hartree energ DENC = -37354.61449451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60799291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01350604
eigenvalues EBANDS = -535.54053080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.47321545 eV
energy without entropy = 2104.48672149 energy(sigma->0) = 2104.47771747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2244202E+04 (-0.2154160E+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 = 23183.94640101
-Hartree energ DENC = -37354.61449451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60799291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347837
eigenvalues EBANDS = -2779.75933455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.72860388 eV
energy without entropy = -139.73208226 energy(sigma->0) = -139.72976334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3226751E+03 (-0.3194940E+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 = 23183.94640101
-Hartree energ DENC = -37354.61449451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60799291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324670
eigenvalues EBANDS = -3102.43415612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.40365712 eV
energy without entropy = -462.40690382 energy(sigma->0) = -462.40473935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1237696E+02 (-0.1231791E+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 = 23183.94640101
-Hartree energ DENC = -37354.61449451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60799291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350173
eigenvalues EBANDS = -3114.81136683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.78061281 eV
energy without entropy = -474.78411453 energy(sigma->0) = -474.78178005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4652097E+00 (-0.4647185E+00)
number of electron 325.9999969 magnetization
augmentation part 11.8671722 magnetization
Broyden mixing:
rms(total) = 0.42257E+01 rms(broyden)= 0.42217E+01
rms(prec ) = 0.43799E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37354.61449451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60799291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00351215
eigenvalues EBANDS = -3115.27658700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.24582255 eV
energy without entropy = -475.24933470 energy(sigma->0) = -475.24699327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2943260E+02 (-0.1257363E+02)
number of electron 325.9999980 magnetization
augmentation part 9.5370537 magnetization
Broyden mixing:
rms(total) = 0.24881E+01 rms(broyden)= 0.24872E+01
rms(prec ) = 0.25147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37750.01789663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52777503
PAW double counting = 19920.68213449 -19251.29161175
entropy T*S EENTRO = 0.00387251
eigenvalues EBANDS = -2709.54577074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81322188 eV
energy without entropy = -445.81709438 energy(sigma->0) = -445.81451271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1595031E+00 (-0.1599709E+01)
number of electron 325.9999982 magnetization
augmentation part 8.9682588 magnetization
Broyden mixing:
rms(total) = 0.10491E+01 rms(broyden)= 0.10489E+01
rms(prec ) = 0.10740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.1958 1.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37820.33733825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.46144446
PAW double counting = 28333.56165385 -27664.27919424
entropy T*S EENTRO = 0.00329951
eigenvalues EBANDS = -2645.21086558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97272503 eV
energy without entropy = -445.97602454 energy(sigma->0) = -445.97382486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4998567E+00 (-0.1826899E+00)
number of electron 325.9999981 magnetization
augmentation part 9.1925349 magnetization
Broyden mixing:
rms(total) = 0.45119E+00 rms(broyden)= 0.45115E+00
rms(prec ) = 0.46458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
1.0412 1.0412 2.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37835.71193129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.35622729
PAW double counting = 31644.91127429 -30975.38899053
entropy T*S EENTRO = 0.00316934
eigenvalues EBANDS = -2631.47089264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47286832 eV
energy without entropy = -445.47603766 energy(sigma->0) = -445.47392477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5070245E-01 (-0.5254219E-01)
number of electron 325.9999981 magnetization
augmentation part 9.2475284 magnetization
Broyden mixing:
rms(total) = 0.84590E-01 rms(broyden)= 0.84563E-01
rms(prec ) = 0.89709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
2.5012 1.0951 1.0951 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37884.78972747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55587965
PAW double counting = 34716.23264390 -34046.94812026
entropy T*S EENTRO = 0.00319089
eigenvalues EBANDS = -2586.30430780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42216587 eV
energy without entropy = -445.42535676 energy(sigma->0) = -445.42322950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8685482E-02 (-0.1280746E-01)
number of electron 325.9999982 magnetization
augmentation part 9.2071686 magnetization
Broyden mixing:
rms(total) = 0.50286E-01 rms(broyden)= 0.50245E-01
rms(prec ) = 0.53750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
2.3877 1.6963 1.0103 1.0847 1.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37896.01841580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28521543
PAW double counting = 35083.39463887 -34414.05406148
entropy T*S EENTRO = 0.00318291
eigenvalues EBANDS = -2575.86968650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43085135 eV
energy without entropy = -445.43403426 energy(sigma->0) = -445.43191232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3818377E-02 (-0.2135887E-02)
number of electron 325.9999982 magnetization
augmentation part 9.2215535 magnetization
Broyden mixing:
rms(total) = 0.18826E-01 rms(broyden)= 0.18811E-01
rms(prec ) = 0.22238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
2.5552 1.9216 1.0794 1.0445 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37895.40401141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14903394
PAW double counting = 34931.01537318 -34261.56245588
entropy T*S EENTRO = 0.00317049
eigenvalues EBANDS = -2576.46405526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43466973 eV
energy without entropy = -445.43784022 energy(sigma->0) = -445.43572656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2419201E-02 (-0.5822396E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2234181 magnetization
Broyden mixing:
rms(total) = 0.10977E-01 rms(broyden)= 0.10973E-01
rms(prec ) = 0.13923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
2.7958 2.4652 0.9562 1.1227 1.1227 1.0626 1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37898.89665175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33847820
PAW double counting = 34944.88678725 -34275.43483890
entropy T*S EENTRO = 0.00316979
eigenvalues EBANDS = -2573.16230873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43708893 eV
energy without entropy = -445.44025872 energy(sigma->0) = -445.43814553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2516918E-02 (-0.3334011E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2173766 magnetization
Broyden mixing:
rms(total) = 0.68064E-02 rms(broyden)= 0.68001E-02
rms(prec ) = 0.87957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
2.6897 2.2735 1.0633 1.0633 1.1182 1.1182 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37901.33176266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43270530
PAW double counting = 34924.44865651 -34254.98648971
entropy T*S EENTRO = 0.00316568
eigenvalues EBANDS = -2570.83415619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43960585 eV
energy without entropy = -445.44277153 energy(sigma->0) = -445.44066108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7725743E-03 (-0.6121647E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2206522 magnetization
Broyden mixing:
rms(total) = 0.46781E-02 rms(broyden)= 0.46757E-02
rms(prec ) = 0.68551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
2.8433 2.3036 1.5095 1.0163 1.0163 1.1044 1.1044 0.9738 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37901.25406793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42328956
PAW double counting = 34919.23287486 -34249.77249458
entropy T*S EENTRO = 0.00316602
eigenvalues EBANDS = -2570.90142157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44037842 eV
energy without entropy = -445.44354444 energy(sigma->0) = -445.44143376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1993732E-02 (-0.4751529E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2197541 magnetization
Broyden mixing:
rms(total) = 0.31267E-02 rms(broyden)= 0.31246E-02
rms(prec ) = 0.46537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
3.2673 2.3345 2.3345 1.0219 1.0219 1.0764 1.0764 1.1214 0.8466 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.27192618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45968381
PAW double counting = 34910.33369787 -34240.88426038
entropy T*S EENTRO = 0.00316560
eigenvalues EBANDS = -2569.91100809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44237215 eV
energy without entropy = -445.44553776 energy(sigma->0) = -445.44342735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2101598E-02 (-0.3551020E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2210898 magnetization
Broyden mixing:
rms(total) = 0.30843E-02 rms(broyden)= 0.30828E-02
rms(prec ) = 0.37106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
3.8195 2.5448 2.3033 0.9827 0.9827 1.0304 1.0304 1.0559 1.0559 0.9519
0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.71974560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46176712
PAW double counting = 34901.42055161 -34231.97204125
entropy T*S EENTRO = 0.00316488
eigenvalues EBANDS = -2569.46644572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44447375 eV
energy without entropy = -445.44763864 energy(sigma->0) = -445.44552871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9419633E-03 (-0.2216756E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2222631 magnetization
Broyden mixing:
rms(total) = 0.20056E-02 rms(broyden)= 0.20042E-02
rms(prec ) = 0.24022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
4.0485 2.5683 2.2980 1.0988 1.0988 1.0721 1.0721 1.0894 0.9336 0.9336
0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.82166284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46123685
PAW double counting = 34903.59801035 -34234.14638319
entropy T*S EENTRO = 0.00316479
eigenvalues EBANDS = -2569.36805689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44541571 eV
energy without entropy = -445.44858050 energy(sigma->0) = -445.44647064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4199995E-03 (-0.1066640E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2219671 magnetization
Broyden mixing:
rms(total) = 0.17607E-02 rms(broyden)= 0.17593E-02
rms(prec ) = 0.20425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
4.8682 2.7693 2.4122 1.8260 1.0041 1.0041 1.0009 1.0009 1.1228 0.9298
0.9298 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.83231845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46207002
PAW double counting = 34909.50662284 -34240.05469949
entropy T*S EENTRO = 0.00316472
eigenvalues EBANDS = -2569.35895056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44583571 eV
energy without entropy = -445.44900043 energy(sigma->0) = -445.44689062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4815799E-03 (-0.5357605E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2219023 magnetization
Broyden mixing:
rms(total) = 0.10223E-02 rms(broyden)= 0.10218E-02
rms(prec ) = 0.11709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
5.6631 2.9614 2.4231 2.1731 1.0329 1.0329 0.9518 0.9518 0.9946 0.9946
1.0131 1.0131 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.76115132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45976652
PAW double counting = 34916.20306360 -34246.75158212
entropy T*S EENTRO = 0.00316503
eigenvalues EBANDS = -2569.42785423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44631729 eV
energy without entropy = -445.44948232 energy(sigma->0) = -445.44737230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1240448E-03 (-0.3835733E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2216192 magnetization
Broyden mixing:
rms(total) = 0.75367E-03 rms(broyden)= 0.75293E-03
rms(prec ) = 0.84226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
6.0640 3.0479 2.3576 2.3576 0.9910 0.9910 1.0032 1.0032 1.0101 1.0101
1.0784 1.0784 0.9262 0.9262 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.68734824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45817210
PAW double counting = 34917.16973624 -34247.71845741
entropy T*S EENTRO = 0.00316514
eigenvalues EBANDS = -2569.49998438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44644134 eV
energy without entropy = -445.44960648 energy(sigma->0) = -445.44749639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4830641E-04 (-0.7849848E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2216688 magnetization
Broyden mixing:
rms(total) = 0.44989E-03 rms(broyden)= 0.44968E-03
rms(prec ) = 0.52693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
6.6018 2.9971 2.3975 2.3975 1.0227 1.0227 1.1902 1.1902 1.0769 1.0769
0.9528 0.9528 1.0681 0.8754 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.62296850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45657734
PAW double counting = 34916.58762648 -34247.13528419
entropy T*S EENTRO = 0.00316512
eigenvalues EBANDS = -2569.56388110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44648965 eV
energy without entropy = -445.44965477 energy(sigma->0) = -445.44754469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4404212E-04 (-0.4681465E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2216687 magnetization
Broyden mixing:
rms(total) = 0.28939E-03 rms(broyden)= 0.28923E-03
rms(prec ) = 0.35273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
7.0809 3.1681 2.4189 2.4189 1.7939 0.9907 0.9907 1.0250 1.0250 1.0519
1.0519 1.1538 0.9408 0.9408 1.0265 0.8718 0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.57563334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45679400
PAW double counting = 34915.45227032 -34245.99975045
entropy T*S EENTRO = 0.00316510
eigenvalues EBANDS = -2569.61165453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44653369 eV
energy without entropy = -445.44969879 energy(sigma->0) = -445.44758872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3874380E-04 (-0.2884482E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2216159 magnetization
Broyden mixing:
rms(total) = 0.27015E-03 rms(broyden)= 0.27005E-03
rms(prec ) = 0.30466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
7.3735 3.3715 2.6647 2.1870 2.1870 1.0259 1.0259 1.1354 1.1354 1.2047
0.9496 0.9496 1.0513 1.0513 0.9670 0.8965 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.51403373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45703313
PAW double counting = 34914.76152024 -34245.30937290
entropy T*S EENTRO = 0.00316508
eigenvalues EBANDS = -2569.67315946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44657243 eV
energy without entropy = -445.44973751 energy(sigma->0) = -445.44762746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2005707E-04 (-0.2158938E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2215689 magnetization
Broyden mixing:
rms(total) = 0.11936E-03 rms(broyden)= 0.11917E-03
rms(prec ) = 0.14215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7314
7.5451 3.7036 2.8302 2.2594 2.2594 1.0187 1.0187 0.9894 0.9894 1.2227
1.2227 1.1108 1.1108 0.9946 0.9946 0.9886 0.8902 0.8902 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.46505404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45688842
PAW double counting = 34914.32358036 -34244.87187737
entropy T*S EENTRO = 0.00316507
eigenvalues EBANDS = -2569.72157014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44659249 eV
energy without entropy = -445.44975756 energy(sigma->0) = -445.44764751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1128388E-04 (-0.2120663E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2215661 magnetization
Broyden mixing:
rms(total) = 0.21039E-03 rms(broyden)= 0.21029E-03
rms(prec ) = 0.22222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
7.6657 4.0972 2.8550 2.3333 2.3333 1.3422 1.3422 1.0303 1.0303 1.1477
1.1477 0.9667 0.9667 1.0457 1.0457 0.8756 0.8756 0.9572 0.8706 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.42872766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45650229
PAW double counting = 34914.11332419 -34244.66154032
entropy T*S EENTRO = 0.00316506
eigenvalues EBANDS = -2569.75760255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44660377 eV
energy without entropy = -445.44976884 energy(sigma->0) = -445.44765879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4168858E-05 (-0.4835953E-07)
number of electron 325.9999982 magnetization
augmentation part 9.2215661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23183.94640101
-Hartree energ DENC = -37902.40979485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45617731
PAW double counting = 34914.03163266 -34244.57953843
entropy T*S EENTRO = 0.00316505
eigenvalues EBANDS = -2569.77652490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44660794 eV
energy without entropy = -445.44977299 energy(sigma->0) = -445.44766296
--------------------------------------------------------------------------------------------------------
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 -89.2513 2 -89.2944 3 -89.2504 4 -89.2687 5 -89.5957
6 -89.5616 7 -89.1854 8 -89.6155 9 -89.1770 10 -89.6084
11 -91.4523 12 -89.2223 13 -89.2667 14 -89.2364 15 -89.3324
16 -89.5518 17 -89.5656 18 -89.2808 19 -89.6045 20 -89.3082
21 -89.6170 22 -89.2496 23 -89.3171 24 -89.2513 25 -89.2644
26 -89.7784 27 -89.5414 28 -89.1364 29 -89.6190 30 -89.1739
31 -89.6079 32 -89.2292 33 -89.2689 34 -89.2330 35 -89.3252
36 -89.4640 37 -89.7891 38 -89.3243 39 -89.6050 40 -89.3382
41 -89.6166 42 -91.3494 43 -76.9606 44 -76.4375 45 -76.4277
46 -76.4293 47 -76.3515 48 -76.3788 49 -76.4295 50 -76.4329
51 -76.4012 52 -76.4022 53 -76.4224 54 -76.4262 55 -76.4226
56 -76.8548 57 -76.4287 58 -76.4259 59 -39.6403 60 -39.7409
61 -39.7713 62 -39.5877 63 -40.4231 64 -39.7680 65 -39.7460
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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
19.123 26.684 0.001 0.001 0.000 0.003 0.001 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 29249.01126-34616.97258 28551.84211 131.66987 -31.92711 -62.52062
Hartree 33679.44641-28375.40284 32598.30871 48.95480 8.82175 -0.40355
E(xc) -1329.19474 -1330.16827 -1327.98626 0.29552 -0.10118 -0.16584
Local -67189.03835 58734.68255-65381.04951 -172.89330 10.02596 47.40303
n-local 901.65665 904.02062 903.56704 2.20481 -3.36407 -0.49018
augment -24.34649 -20.23241 -22.76342 -1.08707 1.41385 2.44009
Kinetic 4569.39528 4544.08913 4512.29415 -9.37981 16.26091 10.90244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4866578 -15.4271495 -21.2305305 -0.2351829 1.1301127 -2.8346225
in kB 1.1324723 -11.7517421 -16.1725093 -0.1791523 0.8608715 -2.1592941
external PRESSURE = -8.9305931 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)
-----------------------------------------------------------------------------------
6.50278 7.78317 0.68671 0.003506 0.010167 0.011012
6.50695 9.75446 4.81147 0.016402 -0.000801 0.019474
0.75526 7.77833 2.08532 0.001376 0.022987 -0.001586
0.75570 9.70795 3.44834 0.009883 0.013642 -0.017650
6.55791 13.69850 4.72466 0.012017 0.090252 0.110006
0.79094 13.61111 3.33569 -0.000316 0.009669 -0.042420
6.50190 11.61447 0.71652 0.042707 0.053151 -0.070666
6.47633 5.81222 4.78986 -0.001918 -0.006177 0.004759
0.76239 11.61158 2.07615 0.001715 0.008300 0.033945
0.72763 5.79286 3.40395 0.000759 -0.005060 -0.006820
2.48809 16.61553 5.63359 0.563697 0.073020 0.370305
6.50610 7.79517 6.12413 0.000219 0.015065 0.003443
6.50765 9.72217 10.17176 -0.001842 -0.005604 0.004085
0.75721 7.80989 7.51631 0.007712 0.032353 -0.011537
0.76357 9.79020 8.81546 0.005803 0.062056 -0.034692
6.50835 13.61163 10.27322 -0.029730 0.074776 -0.012442
0.76776 13.72275 8.93278 0.158466 0.082521 -0.020244
6.51666 11.75165 6.09616 0.009420 -0.028758 0.073310
6.47637 5.79223 10.21377 -0.005568 -0.005237 0.011202
0.75928 11.79163 7.50009 0.001358 -0.028890 -0.020748
0.72966 5.81562 8.83340 -0.001198 -0.009349 -0.000796
2.67218 7.78293 0.68728 0.000810 0.018346 0.013252
2.67619 9.75115 4.80456 -0.021834 0.041633 0.034580
4.58770 7.78513 2.08622 0.000083 -0.000648 -0.010087
4.59551 9.70965 3.45316 -0.008957 0.031202 -0.026289
2.71649 13.65737 4.68672 -0.043527 -0.361226 -0.156059
4.64758 13.64560 3.35701 0.009260 -0.037635 -0.076335
2.69188 11.61365 0.73250 -0.013094 -0.030306 -0.002771
2.64393 5.80679 4.78786 0.000566 0.000574 0.004008
4.60359 11.62991 2.10610 0.010438 0.015046 -0.007717
4.56051 5.79930 3.40425 -0.002613 -0.012212 -0.000080
2.67049 7.79032 6.12251 0.007123 0.041559 -0.007610
2.68108 9.72612 10.17825 -0.002949 -0.006900 0.000320
4.58818 7.80209 7.50986 -0.000942 0.021787 -0.004174
4.59353 9.77786 8.80926 -0.007302 0.005879 0.000714
2.66356 13.59144 10.29991 0.122277 0.012214 0.078416
4.56880 13.67079 8.93115 0.007744 0.052522 -0.013441
2.68038 11.74494 6.10955 -0.018374 -0.023517 0.037832
2.64482 5.79207 10.21543 0.001637 -0.007485 0.006487
4.60230 11.76604 7.49261 -0.027433 -0.018030 -0.055320
4.56005 5.81063 8.83257 -0.001291 -0.002886 -0.008049
4.65892 16.69783 8.00736 -0.292254 0.330813 -0.448926
2.72705 15.04208 5.62185 -0.171435 -0.364326 0.223897
0.85701 14.94214 2.29275 -0.019214 -0.000384 0.057604
2.56032 4.50462 5.86269 -0.005033 0.012402 -0.025912
0.64221 4.48148 2.34024 -0.004282 0.006291 0.028572
2.78559 14.91908 0.50248 -0.036246 -0.025068 -0.037661
1.04714 15.22787 8.24206 -0.039169 -0.242677 0.015502
2.55897 4.48367 0.44529 -0.003830 0.007993 -0.026504
0.64478 4.52773 7.74196 -0.003321 0.003762 0.029864
6.54217 15.04399 5.73554 -0.141133 -0.236729 -0.064800
4.70312 14.95822 2.29810 0.000802 0.020541 0.025464
6.39051 4.51185 5.86661 -0.004825 0.006234 -0.027292
4.47635 4.48834 2.33986 -0.005246 0.006736 0.027778
6.60462 14.93798 0.47921 -0.031319 0.040456 -0.011181
4.53144 15.10956 8.04776 -0.096010 -0.518431 -0.045074
6.39142 4.48468 0.44439 -0.004828 0.005650 -0.028080
4.47511 4.51988 7.74443 -0.003505 0.006592 0.028927
0.09427 15.02793 1.63408 0.001443 -0.026887 0.017206
7.15114 4.43147 6.51849 0.011926 0.009700 0.011088
1.40119 4.39561 1.68879 0.010928 0.009770 -0.010933
2.01412 15.03001 1.14429 0.018147 0.008417 0.013317
0.32040 15.75794 7.86995 -0.147701 -0.046077 0.079567
7.14991 4.39855 1.09657 0.010956 0.009752 0.010289
1.40695 4.44050 7.09275 0.012478 0.008161 -0.012039
7.23161 15.72606 5.65404 0.021009 0.071357 -0.123177
3.93503 15.03634 1.64180 -0.003829 -0.033822 0.026391
3.32000 4.42228 6.51510 0.013044 0.013865 0.010203
5.23463 4.40137 1.68768 0.011102 0.012077 -0.009451
5.84311 15.03866 1.13614 -0.010970 -0.010830 0.010520
3.31788 4.39902 1.09698 0.011083 0.010035 0.012044
5.23674 4.43647 7.09383 0.011700 0.008776 -0.010440
3.30841 19.07767 7.11166 0.061201 -2.542966 -0.453383
3.69478 17.41593 6.65465 -0.474079 -0.916741 0.712470
6.16092 17.16285 7.80098 0.291819 0.147622 -0.132120
2.62455 17.16553 4.16964 -0.023309 0.441747 -0.540872
4.20614 17.25918 9.42087 -0.213837 0.288598 -0.114271
0.99492 16.95763 6.10200 -0.066374 0.138203 0.035714
3.22161 19.95201 7.33032 -0.378129 3.003767 0.806302
4.46780 18.19559 5.73551 0.886147 0.137614 -0.270221
-----------------------------------------------------------------------------------
total drift: 0.022196 -0.035905 -0.001009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4466079410 eV
energy without entropy= -445.4497729925 energy(sigma->0) = -445.44766296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.921 0.153 1.778
6 0.707 0.928 0.149 1.785
7 0.724 0.940 0.060 1.724
8 0.706 0.915 0.147 1.768
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.147 1.770
11 0.632 0.969 0.502 2.103
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.921 0.060 1.703
16 0.709 0.925 0.149 1.783
17 0.705 0.920 0.154 1.778
18 0.723 0.926 0.057 1.705
19 0.706 0.917 0.148 1.771
20 0.724 0.917 0.055 1.695
21 0.706 0.915 0.147 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.708
25 0.722 0.935 0.063 1.720
26 0.707 0.917 0.156 1.780
27 0.708 0.928 0.150 1.786
28 0.723 0.946 0.060 1.730
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.707
36 0.708 0.933 0.150 1.791
37 0.706 0.905 0.148 1.759
38 0.722 0.923 0.056 1.702
39 0.706 0.917 0.148 1.771
40 0.722 0.922 0.056 1.700
41 0.706 0.915 0.147 1.768
42 0.625 0.952 0.491 2.068
43 1.238 2.982 0.006 4.226
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.247 2.934 0.010 4.190
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.937 0.010 4.192
52 1.247 2.933 0.009 4.189
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 4.190
56 1.236 2.975 0.005 4.216
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
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 0.157 0.009 0.001 0.167
74 0.980 2.066 0.021 3.067
75 1.473 3.756 0.006 5.235
76 1.475 3.757 0.006 5.238
77 1.476 3.748 0.006 5.230
78 1.473 3.756 0.005 5.235
79 1.471 3.777 0.009 5.257
80 1.493 3.644 0.011 5.149
--------------------------------------------------
tot 61.80 110.54 5.01 177.35
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 731.680
User time (sec): 730.092
System time (sec): 1.588
Elapsed time (sec): 731.778
Maximum memory used (kb): 1578760.
Average memory used (kb): N/A
Minor page faults: 158438
Major page faults: 0
Voluntary context switches: 8050