./iterations/neb0_image06_iter72_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 2024.09.20 00:18:11
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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 25 2.34 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 2.38
6 0.103 0.537 0.307- 44 1.69 26 2.34 5 2.35 9 2.35
7 0.851 0.459 0.064- 13 2.34 9 2.35 30 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 0.458 0.192- 4 2.34 28 2.35 7 2.35 6 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 1.59 43 1.59 78 1.61 74 1.77
12 0.850 0.308 0.566- 2 2.35 34 2.36 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.100 0.309 0.693- 32 2.36 12 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 2.38
16 0.852 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37
17 0.107 0.541 0.828- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.851 0.463 0.564- 40 2.36 20 2.36 2 2.37 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.693- 18 2.36 38 2.37 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.36 38 2.38
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 2.34 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.34 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- 36 2.34 33 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 0.604 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 14 2.36 34 2.36 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 32 2.36 12 2.36 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.355 0.536 0.954- 47 1.69 17 2.34 37 2.34 28 2.34
37 0.600 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.349 0.464 0.565- 40 2.36 20 2.37 23 2.38 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 2.36 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 1.78
43 0.347 0.594 0.515- 11 1.59 26 1.68
44 0.110 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 0.366 0.589 0.048- 62 1.01 36 1.69
48 0.140 0.600 0.763- 63 0.97 17 1.67
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 0.591 0.534- 66 0.98 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 1.69
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 0.011 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 0.043 0.619 0.725- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.931 0.622 0.514- 51 0.98
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 0.96
74 0.480 0.686 0.614- 80 1.47 11 1.77 42 1.78
75 0.795 0.679 0.718- 42 1.59
76 0.322 0.682 0.389- 11 1.59
77 0.527 0.684 0.862- 42 1.59
78 0.129 0.669 0.575- 11 1.61
79 0.426 0.794 0.669- 73 0.96
80 0.612 0.697 0.519- 74 1.47
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)
0.849303730 0.307839860 0.063579050
0.849714070 0.385094570 0.444260890
0.099311940 0.307590970 0.192540350
0.099059090 0.383613180 0.318804190
0.856505450 0.539729490 0.436853940
0.102559400 0.537055060 0.307296690
0.851040640 0.459248510 0.063975800
0.845462730 0.229809980 0.442016880
0.099235840 0.458456730 0.191535870
0.095304180 0.229178890 0.314167440
0.319246660 0.655855210 0.521607960
0.849685010 0.307977800 0.565551510
0.850227520 0.384198110 0.937783470
0.099704150 0.309172470 0.693480450
0.100055170 0.387379390 0.812788240
0.852224270 0.538370060 0.947795410
0.107466820 0.541452280 0.828014000
0.850945710 0.463444630 0.564297920
0.845548550 0.229159640 0.942433070
0.099690170 0.466232180 0.693232020
0.095748040 0.230284580 0.815047380
0.349268400 0.307613200 0.063596400
0.349492700 0.385406970 0.443420630
0.599217050 0.307964630 0.192697890
0.600321010 0.384078520 0.318982250
0.353745110 0.537947500 0.430152670
0.607819650 0.538290110 0.309340000
0.352296690 0.457881480 0.069326050
0.345263290 0.229895410 0.441809420
0.603963890 0.459136030 0.192647390
0.595400300 0.229428150 0.314216400
0.348936110 0.308155480 0.564900650
0.349534330 0.384103100 0.938684300
0.598959580 0.308404670 0.692754570
0.599560870 0.386147630 0.813454780
0.354742690 0.536088290 0.953624690
0.600081410 0.539084050 0.824677660
0.349056170 0.463652070 0.564728900
0.345584680 0.229037810 0.942569720
0.600174400 0.464265580 0.691325840
0.595414040 0.229784450 0.814944380
0.600219330 0.658796020 0.738642880
0.347410180 0.593674430 0.514586120
0.110168100 0.590023800 0.212304550
0.334728790 0.178435420 0.540755900
0.084467350 0.177362740 0.216196280
0.365672020 0.589156000 0.047965460
0.140173750 0.600158850 0.762629540
0.334566910 0.177380880 0.040932620
0.084797910 0.179420850 0.714440590
0.858376280 0.591404680 0.533567170
0.613812790 0.590985450 0.213907590
0.834580370 0.178327450 0.540929400
0.584774730 0.177660390 0.216064860
0.859982520 0.590747320 0.044356370
0.591544960 0.595796140 0.742994460
0.834702470 0.177444590 0.040690620
0.584774970 0.178765150 0.714737590
0.011453340 0.593346620 0.151025860
0.933587910 0.175307170 0.601321110
0.183244390 0.173954750 0.155872530
0.263969900 0.593877820 0.105865410
0.043488690 0.618874170 0.724985550
0.933449420 0.174048970 0.101054970
0.184083700 0.175898020 0.654406360
0.931185800 0.621994570 0.514377030
0.513548350 0.593799800 0.153296470
0.433838030 0.175080510 0.600915580
0.683551340 0.174283080 0.155722910
0.760965630 0.594208020 0.105395740
0.433388220 0.174113600 0.101275020
0.683911530 0.175491560 0.654491200
0.429518180 0.756030870 0.656769910
0.480209700 0.686334440 0.613952080
0.795283040 0.678736750 0.718476140
0.322222810 0.682342190 0.388973720
0.526989710 0.684141340 0.862422920
0.128546820 0.669101630 0.574702890
0.425623350 0.793550060 0.669013220
0.612357960 0.696869450 0.519315590
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)
0.84930373 0.30783986 0.06357905
0.84971407 0.38509457 0.44426089
0.09931194 0.30759097 0.19254035
0.09905909 0.38361318 0.31880419
0.85650545 0.53972949 0.43685394
0.10255940 0.53705506 0.30729669
0.85104064 0.45924851 0.06397580
0.84546273 0.22980998 0.44201688
0.09923584 0.45845673 0.19153587
0.09530418 0.22917889 0.31416744
0.31924666 0.65585521 0.52160796
0.84968501 0.30797780 0.56555151
0.85022752 0.38419811 0.93778347
0.09970415 0.30917247 0.69348045
0.10005517 0.38737939 0.81278824
0.85222427 0.53837006 0.94779541
0.10746682 0.54145228 0.82801400
0.85094571 0.46344463 0.56429792
0.84554855 0.22915964 0.94243307
0.09969017 0.46623218 0.69323202
0.09574804 0.23028458 0.81504738
0.34926840 0.30761320 0.06359640
0.34949270 0.38540697 0.44342063
0.59921705 0.30796463 0.19269789
0.60032101 0.38407852 0.31898225
0.35374511 0.53794750 0.43015267
0.60781965 0.53829011 0.30934000
0.35229669 0.45788148 0.06932605
0.34526329 0.22989541 0.44180942
0.60396389 0.45913603 0.19264739
0.59540030 0.22942815 0.31421640
0.34893611 0.30815548 0.56490065
0.34953433 0.38410310 0.93868430
0.59895958 0.30840467 0.69275457
0.59956087 0.38614763 0.81345478
0.35474269 0.53608829 0.95362469
0.60008141 0.53908405 0.82467766
0.34905617 0.46365207 0.56472890
0.34558468 0.22903781 0.94256972
0.60017440 0.46426558 0.69132584
0.59541404 0.22978445 0.81494438
0.60021933 0.65879602 0.73864288
0.34741018 0.59367443 0.51458612
0.11016810 0.59002380 0.21230455
0.33472879 0.17843542 0.54075590
0.08446735 0.17736274 0.21619628
0.36567202 0.58915600 0.04796546
0.14017375 0.60015885 0.76262954
0.33456691 0.17738088 0.04093262
0.08479791 0.17942085 0.71444059
0.85837628 0.59140468 0.53356717
0.61381279 0.59098545 0.21390759
0.83458037 0.17832745 0.54092940
0.58477473 0.17766039 0.21606486
0.85998252 0.59074732 0.04435637
0.59154496 0.59579614 0.74299446
0.83470247 0.17744459 0.04069062
0.58477497 0.17876515 0.71473759
0.01145334 0.59334662 0.15102586
0.93358791 0.17530717 0.60132111
0.18324439 0.17395475 0.15587253
0.26396990 0.59387782 0.10586541
0.04348869 0.61887417 0.72498555
0.93344942 0.17404897 0.10105497
0.18408370 0.17589802 0.65440636
0.93118580 0.62199457 0.51437703
0.51354835 0.59379980 0.15329647
0.43383803 0.17508051 0.60091558
0.68355134 0.17428308 0.15572291
0.76096563 0.59420802 0.10539574
0.43338822 0.17411360 0.10127502
0.68391153 0.17549156 0.65449120
0.42951818 0.75603087 0.65676991
0.48020970 0.68633444 0.61395208
0.79528304 0.67873675 0.71847614
0.32222281 0.68234219 0.38897372
0.52698971 0.68414134 0.86242292
0.12854682 0.66910163 0.57470289
0.42562335 0.79355006 0.66901322
0.61235796 0.69686945 0.51931559
position of ions in cartesian coordinates (Angst):
6.50829941 7.79641386 0.68902270
6.51144389 9.75298210 4.81457077
0.76103733 7.79011042 2.08660983
0.75909971 9.71546412 3.45496390
6.56348691 13.66929701 4.73429973
0.78592294 13.60156386 3.33025413
6.52160953 11.63101961 0.69332238
6.47886545 5.82021352 4.79025185
0.76045417 11.61096684 2.07572402
0.73032546 5.80423040 3.40471423
2.44641908 16.61032022 5.65280108
6.51122120 7.79990736 6.12902876
6.51537851 9.73027817 10.16300329
0.76404287 7.83016381 7.51542794
0.76673277 9.81084791 8.80839748
6.53067980 13.63486781 10.27150528
0.82352899 13.71292873 8.97340300
6.52088207 11.73729139 6.11544328
6.47952309 5.80374287 10.21339221
0.76393574 11.80788944 7.51273564
0.73372681 5.83223333 8.83288037
2.67647868 7.79067343 0.68921072
2.67819751 9.76089400 4.80546466
4.59186018 7.79957381 2.08831714
4.60031993 9.72724941 3.45689358
2.71078415 13.62416597 4.66167632
4.65778276 13.63284298 3.35239801
2.69968477 11.59639794 0.75130443
2.64578712 5.82237713 4.78800355
4.62823569 11.62817092 2.08776985
4.56261204 5.81054321 3.40524482
2.67393230 7.80440732 6.12197522
2.67851652 9.72787193 10.17276582
4.58988716 7.81071835 7.50756139
4.59449490 9.77965211 8.81562095
2.71842871 13.57707925 10.33467871
4.59848385 13.65295047 8.93724622
2.67485234 11.74254506 6.12011392
2.64824996 5.80065738 10.21487312
4.59919644 11.75808293 7.49207787
4.56271733 5.81956694 8.83176413
4.59954075 16.68479976 8.00486494
2.66223895 15.03551735 5.57670357
0.84422917 14.94306076 2.30079961
2.56506019 4.51909113 5.86031228
0.64728175 4.49192423 2.34297530
2.80218126 14.92108269 0.51981416
1.07416546 15.19974307 8.26481461
2.56381969 4.49238364 0.44359745
0.64981486 4.54404833 7.74257843
6.57782327 14.97803321 5.78240615
4.70370879 14.96741570 2.31817217
6.39547283 4.51635666 5.86219255
4.48118723 4.49946257 2.34155106
6.59013205 14.96138478 0.48070151
4.53306818 15.08925220 8.05202414
6.39640850 4.49399718 0.44097483
4.48118907 4.52744194 7.74579709
0.08776809 15.02721517 1.63670651
7.15417751 4.43986445 6.51667321
1.40422009 4.40561279 1.68923113
2.02282774 15.04066844 1.14729097
0.33325818 15.67373100 7.85685690
7.15311625 4.40799902 1.09515898
1.41065180 4.45482843 7.09197187
7.13576990 15.75275888 5.57443761
3.93537236 15.03869249 1.66131370
3.32454421 4.43412401 6.51227838
5.23812227 4.41392814 1.68760966
5.83135572 15.04903116 1.14220104
3.32109727 4.40963586 1.09754372
5.24088245 4.44453435 7.09289130
3.29144077 19.14738902 7.11758627
3.67989495 17.38224329 6.65355832
6.09433346 17.18982268 7.78631273
2.46922562 17.28113477 4.21540934
4.03837485 17.32670041 9.34630141
0.98506714 16.94580170 6.22820464
3.26159429 20.09760753 7.25027021
4.69256028 17.64905506 5.62795807
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2351
Maximum index for augmentation-charges 4208 (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) : 0.2102060E+04 (-0.1160595E+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 = 23478.34026275
-Hartree energ DENC = -37652.25895903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47931555
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02352805
eigenvalues EBANDS = -534.56445872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.05998538 eV
energy without entropy = 2102.08351343 energy(sigma->0) = 2102.06782806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2241832E+04 (-0.2154659E+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 = 23478.34026275
-Hartree energ DENC = -37652.25895903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47931555
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00648687
eigenvalues EBANDS = -2776.42687236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.77241334 eV
energy without entropy = -139.77890021 energy(sigma->0) = -139.77457563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3228426E+03 (-0.3196744E+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 = 23478.34026275
-Hartree energ DENC = -37652.25895903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47931555
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340226
eigenvalues EBANDS = -3099.26634012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.61496571 eV
energy without entropy = -462.61836797 energy(sigma->0) = -462.61609980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1238891E+02 (-0.1233058E+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 = 23478.34026275
-Hartree energ DENC = -37652.25895903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47931555
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00356623
eigenvalues EBANDS = -3111.65541343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.00387504 eV
energy without entropy = -475.00744128 energy(sigma->0) = -475.00506379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4425177E+00 (-0.4420549E+00)
number of electron 326.0000102 magnetization
augmentation part 11.8296642 magnetization
Broyden mixing:
rms(total) = 0.42217E+01 rms(broyden)= 0.42175E+01
rms(prec ) = 0.43756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -37652.25895903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47931555
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357382
eigenvalues EBANDS = -3112.09793867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.44639270 eV
energy without entropy = -475.44996652 energy(sigma->0) = -475.44758397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2935288E+02 (-0.1259105E+02)
number of electron 326.0000096 magnetization
augmentation part 9.4962047 magnetization
Broyden mixing:
rms(total) = 0.24881E+01 rms(broyden)= 0.24872E+01
rms(prec ) = 0.25146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38045.86032712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38028792
PAW double counting = 19923.94128180 -19254.50960665
entropy T*S EENTRO = 0.00410847
eigenvalues EBANDS = -2708.27139570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09351433 eV
energy without entropy = -446.09762280 energy(sigma->0) = -446.09488382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1622489E+00 (-0.1590933E+01)
number of electron 326.0000098 magnetization
augmentation part 8.9360980 magnetization
Broyden mixing:
rms(total) = 0.10503E+01 rms(broyden)= 0.10500E+01
rms(prec ) = 0.10752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.1972 1.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38115.04056716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28291690
PAW double counting = 28331.19209919 -27661.83969831
entropy T*S EENTRO = 0.00342477
eigenvalues EBANDS = -2645.07607561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25576326 eV
energy without entropy = -446.25918803 energy(sigma->0) = -446.25690485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.5042285E+00 (-0.1815642E+00)
number of electron 326.0000097 magnetization
augmentation part 9.1563869 magnetization
Broyden mixing:
rms(total) = 0.44968E+00 rms(broyden)= 0.44964E+00
rms(prec ) = 0.46307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
1.0402 1.0402 2.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38130.18408133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21202509
PAW double counting = 31679.04101143 -31009.45908556
entropy T*S EENTRO = 0.00325130
eigenvalues EBANDS = -2631.58679262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75153474 eV
energy without entropy = -445.75478604 energy(sigma->0) = -445.75261851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4993824E-01 (-0.5198360E-01)
number of electron 326.0000097 magnetization
augmentation part 9.2159838 magnetization
Broyden mixing:
rms(total) = 0.85362E-01 rms(broyden)= 0.85329E-01
rms(prec ) = 0.90641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
2.5012 1.0956 1.0956 1.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38177.53644416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36759384
PAW double counting = 34745.14482862 -34075.77475334
entropy T*S EENTRO = 0.00327839
eigenvalues EBANDS = -2588.12823680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70159650 eV
energy without entropy = -445.70487489 energy(sigma->0) = -445.70268929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8525363E-02 (-0.1280749E-01)
number of electron 326.0000097 magnetization
augmentation part 9.1721342 magnetization
Broyden mixing:
rms(total) = 0.50100E-01 rms(broyden)= 0.50057E-01
rms(prec ) = 0.53703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.3928 1.7671 0.9863 1.0771 1.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38188.70627355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12902819
PAW double counting = 35133.67846841 -34464.26529493
entropy T*S EENTRO = 0.00326931
eigenvalues EBANDS = -2577.77145624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71012186 eV
energy without entropy = -445.71339117 energy(sigma->0) = -445.71121163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4306247E-02 (-0.1996027E-02)
number of electron 326.0000097 magnetization
augmentation part 9.1861663 magnetization
Broyden mixing:
rms(total) = 0.18277E-01 rms(broyden)= 0.18261E-01
rms(prec ) = 0.21934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
2.5258 1.9745 1.0528 1.0528 1.1240 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38187.75566573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99620928
PAW double counting = 34985.52929520 -34315.99060382
entropy T*S EENTRO = 0.00325219
eigenvalues EBANDS = -2578.71905217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71442811 eV
energy without entropy = -445.71768030 energy(sigma->0) = -445.71551217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2417751E-02 (-0.5642341E-03)
number of electron 326.0000097 magnetization
augmentation part 9.1893535 magnetization
Broyden mixing:
rms(total) = 0.11486E-01 rms(broyden)= 0.11482E-01
rms(prec ) = 0.14603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
2.7707 2.4415 0.9395 1.1109 1.1109 1.0542 1.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38190.52160411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16241570
PAW double counting = 34988.07340976 -34318.53578134
entropy T*S EENTRO = 0.00325056
eigenvalues EBANDS = -2576.12067338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71684586 eV
energy without entropy = -445.72009641 energy(sigma->0) = -445.71792938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2381419E-02 (-0.3378663E-03)
number of electron 326.0000097 magnetization
augmentation part 9.1827302 magnetization
Broyden mixing:
rms(total) = 0.68768E-02 rms(broyden)= 0.68691E-02
rms(prec ) = 0.91406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
2.6907 2.3349 1.0325 1.0325 1.0760 1.0760 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.68035522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27261163
PAW double counting = 34973.28600361 -34303.74451755
entropy T*S EENTRO = 0.00324590
eigenvalues EBANDS = -2574.07835259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71922728 eV
energy without entropy = -445.72247318 energy(sigma->0) = -445.72030924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8216189E-03 (-0.5646898E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1851651 magnetization
Broyden mixing:
rms(total) = 0.50131E-02 rms(broyden)= 0.50110E-02
rms(prec ) = 0.73528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
2.7766 2.1994 1.6030 1.1188 1.1188 1.0144 1.0144 0.9741 0.7540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.54813782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26362112
PAW double counting = 34965.54679343 -34296.00646611
entropy T*S EENTRO = 0.00324591
eigenvalues EBANDS = -2574.20124238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72004890 eV
energy without entropy = -445.72329481 energy(sigma->0) = -445.72113087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1790362E-02 (-0.4170484E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1853888 magnetization
Broyden mixing:
rms(total) = 0.29384E-02 rms(broyden)= 0.29360E-02
rms(prec ) = 0.49156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
3.3826 2.4059 2.2527 0.9979 0.9979 1.0683 1.0683 1.1531 0.8773 0.7639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38193.02859120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28944074
PAW double counting = 34957.04188343 -34287.51201093
entropy T*S EENTRO = 0.00324576
eigenvalues EBANDS = -2573.73794402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72183926 eV
energy without entropy = -445.72508502 energy(sigma->0) = -445.72292118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2472800E-02 (-0.4173657E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1859930 magnetization
Broyden mixing:
rms(total) = 0.26551E-02 rms(broyden)= 0.26539E-02
rms(prec ) = 0.33882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
3.9287 2.6381 2.3533 1.0002 1.0002 1.0719 1.0719 1.1398 1.1398 0.9135
0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38193.29431222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29860000
PAW double counting = 34943.12891411 -34273.59994839
entropy T*S EENTRO = 0.00324409
eigenvalues EBANDS = -2573.48294660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72431206 eV
energy without entropy = -445.72755615 energy(sigma->0) = -445.72539342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1165556E-02 (-0.3239532E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1878327 magnetization
Broyden mixing:
rms(total) = 0.21403E-02 rms(broyden)= 0.21385E-02
rms(prec ) = 0.24802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
4.2988 2.6063 2.3782 1.0357 1.0357 1.2200 1.2200 1.0563 1.0563 0.9699
0.8300 0.8300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38193.10063402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29231546
PAW double counting = 34947.24213614 -34277.71061647
entropy T*S EENTRO = 0.00324386
eigenvalues EBANDS = -2573.67405953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72547761 eV
energy without entropy = -445.72872147 energy(sigma->0) = -445.72655890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4215150E-03 (-0.1062509E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1871910 magnetization
Broyden mixing:
rms(total) = 0.17680E-02 rms(broyden)= 0.17663E-02
rms(prec ) = 0.19870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
5.1233 2.7233 2.2259 2.2259 1.0172 1.0172 1.0206 1.0206 1.0771 1.0771
1.0415 0.8599 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38193.02591784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29698759
PAW double counting = 34957.63934320 -34288.10843730
entropy T*S EENTRO = 0.00324400
eigenvalues EBANDS = -2573.75325574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72589913 eV
energy without entropy = -445.72914313 energy(sigma->0) = -445.72698046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2793187E-03 (-0.4241363E-05)
number of electron 326.0000097 magnetization
augmentation part 9.1868290 magnetization
Broyden mixing:
rms(total) = 0.11783E-02 rms(broyden)= 0.11779E-02
rms(prec ) = 0.13085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
6.4545 2.9672 2.3587 2.3587 1.0491 1.0491 0.9283 0.9283 1.0124 1.0124
1.0834 0.9192 0.9192 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.85213236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29442657
PAW double counting = 34962.51732356 -34292.98611182
entropy T*S EENTRO = 0.00324421
eigenvalues EBANDS = -2573.92506556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72617845 eV
energy without entropy = -445.72942266 energy(sigma->0) = -445.72725985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1040787E-03 (-0.3300706E-05)
number of electron 326.0000097 magnetization
augmentation part 9.1866155 magnetization
Broyden mixing:
rms(total) = 0.68525E-03 rms(broyden)= 0.68456E-03
rms(prec ) = 0.76382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6760
6.5861 3.0326 2.3658 2.3658 1.0599 1.0599 0.9979 0.9979 1.0434 1.0434
1.0296 1.0296 0.9112 0.9112 0.7055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.72545049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29281712
PAW double counting = 34963.27440365 -34293.74346869
entropy T*S EENTRO = 0.00324442
eigenvalues EBANDS = -2574.04996549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72628253 eV
energy without entropy = -445.72952695 energy(sigma->0) = -445.72736400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4271862E-04 (-0.8257852E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1866290 magnetization
Broyden mixing:
rms(total) = 0.43261E-03 rms(broyden)= 0.43239E-03
rms(prec ) = 0.50350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
7.0600 3.0537 2.3539 2.3539 1.3313 1.3313 1.0326 1.0326 1.0214 1.0214
0.9309 0.9309 0.9256 0.9256 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.63388036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29096524
PAW double counting = 34961.45451704 -34291.92289445
entropy T*S EENTRO = 0.00324443
eigenvalues EBANDS = -2574.14041409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72632525 eV
energy without entropy = -445.72956967 energy(sigma->0) = -445.72740672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4271161E-04 (-0.3833055E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1867012 magnetization
Broyden mixing:
rms(total) = 0.33830E-03 rms(broyden)= 0.33821E-03
rms(prec ) = 0.39306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
7.3317 3.2137 2.5069 2.2671 2.2671 1.0254 1.0254 1.0139 1.0139 1.0708
1.0708 1.0258 1.0258 0.9423 0.9423 0.8381 0.8381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.54649010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29037886
PAW double counting = 34959.44747110 -34289.91573314
entropy T*S EENTRO = 0.00324440
eigenvalues EBANDS = -2574.22737603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72636796 eV
energy without entropy = -445.72961236 energy(sigma->0) = -445.72744943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3572419E-04 (-0.2209649E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1866750 magnetization
Broyden mixing:
rms(total) = 0.22911E-03 rms(broyden)= 0.22906E-03
rms(prec ) = 0.25988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
7.5950 3.6713 2.7120 2.2347 2.2347 1.0533 1.0533 1.2368 1.2368 0.9681
0.9681 0.9781 0.9781 1.0921 0.9656 0.9656 0.8171 0.8171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.45675221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29051645
PAW double counting = 34958.57987704 -34289.04858234
entropy T*S EENTRO = 0.00324434
eigenvalues EBANDS = -2574.31684392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72640368 eV
energy without entropy = -445.72964802 energy(sigma->0) = -445.72748513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1556362E-04 (-0.3682669E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1866334 magnetization
Broyden mixing:
rms(total) = 0.18040E-03 rms(broyden)= 0.18014E-03
rms(prec ) = 0.19677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
7.6296 3.7423 2.7414 2.2497 2.2497 1.0461 1.0461 1.2035 1.2035 0.9678
0.9678 0.9741 0.9741 1.0245 0.9682 0.9682 0.7817 0.7817 0.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.39875903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29031203
PAW double counting = 34958.97876835 -34289.44765760
entropy T*S EENTRO = 0.00324430
eigenvalues EBANDS = -2574.37446423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72641925 eV
energy without entropy = -445.72966354 energy(sigma->0) = -445.72750068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3697332E-05 (-0.8970975E-07)
number of electron 326.0000097 magnetization
augmentation part 9.1866334 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23478.34026275
-Hartree energ DENC = -38192.38349767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29011844
PAW double counting = 34958.78480371 -34289.25349751
entropy T*S EENTRO = 0.00324430
eigenvalues EBANDS = -2574.38973117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72642294 eV
energy without entropy = -445.72966724 energy(sigma->0) = -445.72750438
--------------------------------------------------------------------------------------------------------
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 -89.2904 2 -89.3257 3 -89.2820 4 -89.3091 5 -89.6159
6 -89.5721 7 -89.2105 8 -89.6413 9 -89.1993 10 -89.6332
11 -91.4417 12 -89.2474 13 -89.3042 14 -89.2662 15 -89.3528
16 -89.5858 17 -89.5604 18 -89.3286 19 -89.6371 20 -89.3384
21 -89.6445 22 -89.2807 23 -89.3594 24 -89.2872 25 -89.3045
26 -89.8089 27 -89.5741 28 -89.1653 29 -89.6443 30 -89.1969
31 -89.6374 32 -89.2617 33 -89.3053 34 -89.2637 35 -89.3568
36 -89.5169 37 -89.8392 38 -89.3728 39 -89.6299 40 -89.3908
41 -89.6445 42 -91.3207 43 -76.9680 44 -76.4772 45 -76.4553
46 -76.4548 47 -76.4484 48 -76.3789 49 -76.4543 50 -76.4567
51 -76.4658 52 -76.4372 53 -76.4465 54 -76.4570 55 -76.4790
56 -76.8976 57 -76.4609 58 -76.4507 59 -39.6979 60 -39.7693
61 -39.7992 62 -39.7026 63 -40.4465 64 -39.8022 65 -39.7708
66 -40.5437 67 -39.5989 68 -39.7807 69 -39.8007 70 -39.6792
71 -39.7984 72 -39.7662 73 -39.4297 74 -71.0611 75 -81.4968
76 -81.3679 77 -81.3352 78 -81.8949 79 -79.1750 80 -81.9220
E-fermi : -0.0706 XC(G=0): -5.5265 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3588 2.00000
2 -26.1393 2.00000
3 -25.8269 2.00000
4 -25.4552 2.00000
5 -25.3551 2.00000
6 -23.5165 2.00000
7 -21.2568 2.00000
8 -21.1880 2.00000
9 -21.1447 2.00000
10 -21.0823 2.00000
11 -20.9339 2.00000
12 -20.7583 2.00000
13 -20.6810 2.00000
14 -20.6718 2.00000
15 -20.6598 2.00000
16 -20.6597 2.00000
17 -20.6574 2.00000
18 -20.6565 2.00000
19 -20.6509 2.00000
20 -20.2208 2.00000
21 -20.1598 2.00000
22 -20.1123 2.00000
23 -16.5067 2.00000
24 -11.8807 2.00000
25 -11.2709 2.00000
26 -11.1027 2.00000
27 -10.8123 2.00000
28 -10.7730 2.00000
29 -10.6259 2.00000
30 -10.3617 2.00000
31 -10.3094 2.00000
32 -10.2078 2.00000
33 -10.0755 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
19.127 26.690 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.248 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
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 29718.53485-35138.63259 28898.37236 53.71654 -35.15308 -69.17727
Hartree 34101.90660-28829.12727 32919.48924 11.78223 3.25467 7.90308
E(xc) -1329.09152 -1330.22092 -1327.84319 0.19548 -0.08379 -0.24369
Local -68077.48678 59698.32408-66045.42178 -65.19775 22.30332 38.99982
n-local 905.39800 904.52743 906.05358 0.09936 -1.85963 -1.50906
augment -25.29035 -19.38107 -23.26920 -0.24448 0.75831 3.25353
Kinetic 4563.18705 4552.11251 4508.40009 -0.70887 10.02614 20.25020
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7145148 -17.8411668 -19.6622430 -0.3574904 -0.7540606 -0.5233989
in kB 1.3060440 -13.5906371 -14.9778551 -0.2723209 -0.5744111 -0.3987029
external PRESSURE = -9.0874827 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)
-----------------------------------------------------------------------------------
6.50830 7.79641 0.68902 -0.002064 0.004047 -0.009569
6.51144 9.75298 4.81457 0.006986 0.002114 0.052106
0.76104 7.79011 2.08661 -0.002360 0.008848 0.010355
0.75910 9.71546 3.45496 -0.007702 0.003006 -0.054982
6.56349 13.66930 4.73430 -0.014617 -0.030323 0.001275
0.78592 13.60156 3.33025 -0.041820 -0.021740 -0.084223
6.52161 11.63102 0.69332 -0.017626 -0.023494 0.003283
6.47887 5.82021 4.79025 -0.000533 -0.002446 0.013203
0.76045 11.61097 2.07572 0.017539 -0.008489 0.004755
0.73033 5.80423 3.40471 -0.003998 0.000629 -0.011775
2.44642 16.61032 5.65280 -0.040624 0.327453 -0.078724
6.51122 7.79991 6.12903 -0.001920 -0.004005 -0.021546
6.51538 9.73028 10.16300 -0.011806 -0.011003 0.040702
0.76404 7.83016 7.51543 -0.004408 -0.022940 0.014495
0.76673 9.81085 8.80840 0.015738 -0.047393 -0.016752
6.53068 13.63487 10.27151 0.077180 0.017607 0.051148
0.82353 13.71293 8.97340 -0.031106 -0.086994 -0.007752
6.52088 11.73729 6.11544 0.001012 -0.008781 -0.006294
6.47952 5.80374 10.21339 0.002057 0.016833 0.015038
0.76394 11.80789 7.51274 0.006605 -0.052549 0.006852
0.73373 5.83223 8.83288 -0.000184 -0.003568 -0.004924
2.67648 7.79067 0.68921 0.005234 0.010634 -0.010382
2.67820 9.76089 4.80546 0.002240 0.036274 0.034290
4.59186 7.79957 2.08832 0.009495 0.000462 0.006716
4.60032 9.72725 3.45689 0.015246 -0.017091 -0.044545
2.71078 13.62417 4.66168 -0.031949 -0.012974 0.028767
4.65778 13.63284 3.35240 0.009122 0.000319 -0.025369
2.69968 11.59640 0.75130 0.014082 -0.003192 -0.045633
2.64579 5.82238 4.78800 0.004723 -0.012259 0.003115
4.62824 11.62817 2.08777 -0.011631 0.017721 0.068675
4.56261 5.81054 3.40524 0.009690 0.005122 -0.009899
2.67393 7.80441 6.12198 0.009398 0.001675 -0.017260
2.67852 9.72787 10.17277 0.013089 -0.004124 0.047771
4.58989 7.81072 7.50756 0.013445 0.001565 0.024594
4.59449 9.77965 8.81562 -0.008277 -0.004745 -0.039180
2.71843 13.57708 10.33468 -0.038107 0.015014 0.042518
4.59848 13.65295 8.93725 -0.008117 0.122438 -0.067468
2.67485 11.74255 6.12011 0.003228 0.007192 -0.021446
2.64825 5.80066 10.21487 0.005651 0.003435 0.017956
4.59920 11.75808 7.49208 -0.000896 -0.017065 0.008854
4.56272 5.81957 8.83176 0.006626 0.001393 -0.010639
4.59954 16.68480 8.00486 0.008230 0.256309 0.021899
2.66224 15.03552 5.57670 0.024683 -0.340312 -0.058900
0.84423 14.94306 2.30080 0.040840 -0.020733 0.045038
2.56506 4.51909 5.86031 -0.010618 -0.004055 -0.003300
0.64728 4.49192 2.34298 -0.007637 0.000186 0.006674
2.80218 14.92108 0.51981 0.033952 -0.023284 -0.031497
1.07417 15.19974 8.26481 0.138601 -0.115632 0.065250
2.56382 4.49238 0.44360 -0.008451 -0.005560 -0.008147
0.64981 4.54405 7.74258 -0.010106 0.001662 0.007030
6.57782 14.97803 5.78241 0.057339 0.073232 -0.016445
4.70371 14.96742 2.31817 0.036710 -0.026562 0.052539
6.39547 4.51636 5.86219 -0.006852 -0.003213 -0.008096
4.48119 4.49946 2.34155 -0.009153 0.006214 0.009215
6.59013 14.96138 0.48070 0.018876 0.002300 -0.045802
4.53307 15.08925 8.05202 -0.041204 -0.350866 0.140532
6.39641 4.49400 0.44097 -0.003795 0.010153 -0.010968
4.48119 4.52744 7.74580 -0.007302 0.003738 0.011658
0.08777 15.02722 1.63671 -0.036695 0.004580 0.011957
7.15418 4.43986 6.51667 0.009205 0.004909 0.004657
1.40422 4.40561 1.68923 0.010258 0.009629 -0.001763
2.02283 15.04067 1.14729 -0.014289 -0.019947 0.023201
0.33326 15.67373 7.85686 -0.231828 0.098823 -0.085600
7.15312 4.40800 1.09516 0.008313 0.008157 0.002254
1.41065 4.45483 7.09197 0.009761 0.012788 -0.002204
7.13577 15.75276 5.57444 -0.142016 -0.054397 -0.013428
3.93537 15.03869 1.66131 -0.016052 -0.007991 0.010340
3.32454 4.43412 6.51228 0.010180 0.011889 0.007408
5.23812 4.41393 1.68761 0.007571 0.007272 -0.001250
5.83136 15.04903 1.14220 -0.013995 -0.012108 0.019475
3.32110 4.40964 1.09754 0.007854 0.005010 0.003319
5.24088 4.44453 7.09289 0.010460 0.004689 -0.001499
3.29144 19.14739 7.11759 0.053260 0.233289 -0.041049
3.67989 17.38224 6.65356 -0.166530 0.040606 0.055648
6.09433 17.18982 7.78631 0.054981 -0.042247 0.205764
2.46923 17.28113 4.21541 0.042140 0.044920 0.002627
4.03837 17.32670 9.34630 -0.043728 -0.029108 -0.111838
0.98507 16.94580 6.22820 0.090562 0.132650 -0.009844
3.26159 20.09761 7.25027 -0.048779 -0.245337 -0.003768
4.69256 17.64906 5.62796 0.176614 0.119745 -0.159198
-----------------------------------------------------------------------------------
total drift: 0.056831 0.024934 0.023735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7264229424 eV
energy without entropy= -445.7296672417 energy(sigma->0) = -445.72750438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.706
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.708
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.155 1.785
6 0.708 0.934 0.150 1.791
7 0.724 0.944 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.730
10 0.706 0.917 0.148 1.771
11 0.630 0.960 0.493 2.083
12 0.724 0.930 0.058 1.712
13 0.722 0.935 0.063 1.720
14 0.724 0.927 0.057 1.708
15 0.722 0.926 0.061 1.709
16 0.708 0.928 0.149 1.786
17 0.706 0.927 0.159 1.793
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.770
20 0.724 0.922 0.056 1.702
21 0.706 0.915 0.148 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.929 0.061 1.712
24 0.723 0.926 0.057 1.706
25 0.722 0.935 0.063 1.720
26 0.708 0.914 0.151 1.773
27 0.708 0.927 0.150 1.785
28 0.723 0.950 0.061 1.734
29 0.706 0.916 0.148 1.769
30 0.723 0.944 0.060 1.728
31 0.706 0.916 0.147 1.770
32 0.724 0.930 0.058 1.711
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 0.150 1.795
37 0.706 0.909 0.149 1.764
38 0.722 0.926 0.057 1.706
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 0.957 0.492 2.077
43 1.237 2.979 0.005 4.221
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 1.247 2.941 0.010 4.198
49 1.247 2.931 0.009 4.187
50 1.246 2.932 0.009 4.188
51 1.246 2.935 0.010 4.191
52 1.247 2.932 0.009 4.189
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 2.973 0.005 4.214
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 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
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 0.139 0.007 0.001 0.146
74 0.998 2.044 0.019 3.061
75 1.474 3.752 0.006 5.232
76 1.475 3.749 0.006 5.231
77 1.476 3.746 0.006 5.227
78 1.473 3.755 0.005 5.234
79 1.472 3.744 0.007 5.223
80 1.494 3.637 0.010 5.140
--------------------------------------------------
tot 61.80 110.53 5.01 177.35
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 711.816
User time (sec): 710.152
System time (sec): 1.664
Elapsed time (sec): 711.873
Maximum memory used (kb): 1594984.
Average memory used (kb): N/A
Minor page faults: 162389
Major page faults: 0
Voluntary context switches: 7430