./iterations/neb0_image06_iter70_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 23:51:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 26 2.34 5 2.35 9 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 28 2.35 6 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.58 43 1.59 78 1.60 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.35 33 2.35 14 2.36 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.108 0.541 0.828- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.851 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.37
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- 38 2.37 18 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 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.350 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.34 27 2.35 38 2.39
27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 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 2.35 14 2.37 34 2.37 29 2.39
33 0.349 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 2.37 12 2.37 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 28 2.34 37 2.35
37 0.600 0.539 0.824- 56 1.69 36 2.35 16 2.35 40 2.38
38 0.349 0.463 0.565- 40 2.37 20 2.37 23 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.739- 77 1.59 56 1.59 75 1.59 74 1.77
43 0.346 0.594 0.514- 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 0.762- 63 0.98 17 1.66
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.859 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 0.591 0.596 0.743- 42 1.59 37 1.69
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.00 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 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.931 0.622 0.514- 51 0.98
67 0.513 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 1.00
73 0.429 0.757 0.657- 79 0.94
74 0.481 0.686 0.614- 80 1.47 11 1.76 42 1.77
75 0.795 0.679 0.718- 42 1.59
76 0.323 0.682 0.390- 11 1.58
77 0.526 0.684 0.862- 42 1.59
78 0.129 0.669 0.575- 11 1.60
79 0.425 0.793 0.669- 73 0.94
80 0.614 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)
0.849331800 0.307852010 0.063477830
0.849677180 0.385110300 0.444393340
0.099358710 0.307616550 0.192672700
0.099121680 0.383625160 0.318789690
0.856588940 0.539655490 0.436932210
0.102284520 0.537000290 0.307229170
0.851193030 0.459290520 0.063711340
0.845468220 0.229834070 0.442036530
0.099103960 0.458440960 0.191703170
0.095329440 0.229206080 0.314177690
0.319433550 0.656037510 0.522010720
0.849715990 0.307994770 0.565453960
0.850342150 0.384228840 0.937879830
0.099762250 0.309236740 0.693633460
0.100048210 0.387455080 0.812449590
0.852381990 0.538443720 0.947667840
0.107811260 0.541462780 0.828387850
0.850987110 0.463378730 0.564175740
0.845561350 0.229169930 0.942436330
0.099699100 0.466217200 0.693468110
0.095766460 0.230332130 0.814991770
0.349255280 0.307609490 0.063477980
0.349511480 0.385396870 0.443634630
0.599193010 0.308003930 0.192855130
0.600269990 0.384140460 0.318904020
0.353689140 0.538077600 0.430384410
0.608195540 0.538174880 0.309187410
0.352328220 0.457804120 0.069351210
0.345261350 0.229954370 0.441853580
0.604225850 0.459080900 0.192516050
0.595381640 0.229435880 0.314230190
0.348917790 0.308205920 0.564731390
0.349421900 0.384080680 0.938782330
0.598905010 0.308414900 0.692850320
0.599533490 0.386151400 0.813262890
0.355322240 0.536037180 0.953818340
0.600376390 0.539234590 0.824382860
0.348958250 0.463406980 0.564706540
0.345576130 0.229060490 0.942576580
0.600106890 0.464215610 0.691546470
0.595405170 0.229808420 0.814913300
0.599665910 0.658731710 0.738536950
0.346341230 0.593717010 0.514231320
0.110046010 0.590029370 0.212371460
0.334766580 0.178468270 0.540752380
0.084495870 0.177376760 0.216195700
0.365693890 0.589149370 0.048077520
0.140282170 0.599824430 0.762224240
0.334597740 0.177393610 0.040940540
0.084829870 0.179432960 0.714450220
0.858552770 0.591358070 0.533583190
0.613730650 0.590975530 0.213960000
0.834611400 0.178332700 0.540929200
0.584800630 0.177660670 0.216055650
0.859885970 0.590757660 0.044372550
0.591454380 0.595908190 0.742849810
0.834710140 0.177444630 0.040704030
0.584809490 0.178768090 0.714736970
0.011460200 0.593347620 0.151052970
0.933588490 0.175307940 0.601321740
0.183242080 0.173955020 0.155870720
0.263955240 0.593932590 0.105901910
0.042593700 0.618855350 0.725260000
0.933454360 0.174049760 0.101053460
0.184083550 0.175900670 0.654410310
0.930508390 0.622032000 0.513986780
0.513493440 0.593829100 0.153271810
0.433842990 0.175089080 0.600909050
0.683561440 0.174284370 0.155712700
0.760833360 0.594244740 0.105450600
0.433395720 0.174114390 0.101282780
0.683918050 0.175490570 0.654490680
0.429097680 0.756571660 0.657016750
0.481247770 0.685990900 0.613971940
0.794780070 0.678670010 0.718049490
0.323052380 0.682476870 0.389646780
0.525948830 0.684310510 0.861971140
0.128743140 0.668839440 0.574724440
0.425429970 0.793376440 0.669094910
0.613735500 0.696552670 0.519184080
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)
0.84933180 0.30785201 0.06347783
0.84967718 0.38511030 0.44439334
0.09935871 0.30761655 0.19267270
0.09912168 0.38362516 0.31878969
0.85658894 0.53965549 0.43693221
0.10228452 0.53700029 0.30722917
0.85119303 0.45929052 0.06371134
0.84546822 0.22983407 0.44203653
0.09910396 0.45844096 0.19170317
0.09532944 0.22920608 0.31417769
0.31943355 0.65603751 0.52201072
0.84971599 0.30799477 0.56545396
0.85034215 0.38422884 0.93787983
0.09976225 0.30923674 0.69363346
0.10004821 0.38745508 0.81244959
0.85238199 0.53844372 0.94766784
0.10781126 0.54146278 0.82838785
0.85098711 0.46337873 0.56417574
0.84556135 0.22916993 0.94243633
0.09969910 0.46621720 0.69346811
0.09576646 0.23033213 0.81499177
0.34925528 0.30760949 0.06347798
0.34951148 0.38539687 0.44363463
0.59919301 0.30800393 0.19285513
0.60026999 0.38414046 0.31890402
0.35368914 0.53807760 0.43038441
0.60819554 0.53817488 0.30918741
0.35232822 0.45780412 0.06935121
0.34526135 0.22995437 0.44185358
0.60422585 0.45908090 0.19251605
0.59538164 0.22943588 0.31423019
0.34891779 0.30820592 0.56473139
0.34942190 0.38408068 0.93878233
0.59890501 0.30841490 0.69285032
0.59953349 0.38615140 0.81326289
0.35532224 0.53603718 0.95381834
0.60037639 0.53923459 0.82438286
0.34895825 0.46340698 0.56470654
0.34557613 0.22906049 0.94257658
0.60010689 0.46421561 0.69154647
0.59540517 0.22980842 0.81491330
0.59966591 0.65873171 0.73853695
0.34634123 0.59371701 0.51423132
0.11004601 0.59002937 0.21237146
0.33476658 0.17846827 0.54075238
0.08449587 0.17737676 0.21619570
0.36569389 0.58914937 0.04807752
0.14028217 0.59982443 0.76222424
0.33459774 0.17739361 0.04094054
0.08482987 0.17943296 0.71445022
0.85855277 0.59135807 0.53358319
0.61373065 0.59097553 0.21396000
0.83461140 0.17833270 0.54092920
0.58480063 0.17766067 0.21605565
0.85988597 0.59075766 0.04437255
0.59145438 0.59590819 0.74284981
0.83471014 0.17744463 0.04070403
0.58480949 0.17876809 0.71473697
0.01146020 0.59334762 0.15105297
0.93358849 0.17530794 0.60132174
0.18324208 0.17395502 0.15587072
0.26395524 0.59393259 0.10590191
0.04259370 0.61885535 0.72526000
0.93345436 0.17404976 0.10105346
0.18408355 0.17590067 0.65441031
0.93050839 0.62203200 0.51398678
0.51349344 0.59382910 0.15327181
0.43384299 0.17508908 0.60090905
0.68356144 0.17428437 0.15571270
0.76083336 0.59424474 0.10545060
0.43339572 0.17411439 0.10128278
0.68391805 0.17549057 0.65449068
0.42909768 0.75657166 0.65701675
0.48124777 0.68599090 0.61397194
0.79478007 0.67867001 0.71804949
0.32305238 0.68247687 0.38964678
0.52594883 0.68431051 0.86197114
0.12874314 0.66883944 0.57472444
0.42542997 0.79337644 0.66909491
0.61373550 0.69655267 0.51918408
position of ions in cartesian coordinates (Angst):
6.50851452 7.79672158 0.68792575
6.51116120 9.75338048 4.81600617
0.76139573 7.79075827 2.08804414
0.75957935 9.71576753 3.45480676
6.56412671 13.66742287 4.73514796
0.78381651 13.60017674 3.32952239
6.52277731 11.63208357 0.69045636
6.47890752 5.82082362 4.79046481
0.75944356 11.61056744 2.07753710
0.73051903 5.80491902 3.40482531
2.44785124 16.61493719 5.65716590
6.51145860 7.80033714 6.12797158
6.51625693 9.73105645 10.16404757
0.76448810 7.83179152 7.51708615
0.76667944 9.81276485 8.80472744
6.53188843 13.63673334 10.27012278
0.82616847 13.71319466 8.97745451
6.52119932 11.73562239 6.11411918
6.47962118 5.80400348 10.21342754
0.76400417 11.80751005 7.51529421
0.73386796 5.83343759 8.83227771
2.67637814 7.79057947 0.68792737
2.67834142 9.76063821 4.80778383
4.59167595 7.80056913 2.09002119
4.59992896 9.72881812 3.45604578
2.71035525 13.62746091 4.66418775
4.66066324 13.62992465 3.35074435
2.69992638 11.59443870 0.75157709
2.64577225 5.82387037 4.78848213
4.63024311 11.62677469 2.08634649
4.56246905 5.81073898 3.40539427
2.67379192 7.80568477 6.12014090
2.67765496 9.72730412 10.17382819
4.58946898 7.81097744 7.50859906
4.59428509 9.77974759 8.81354139
2.72286986 13.57578483 10.33677734
4.60074431 13.65676307 8.93405139
2.67410197 11.73633786 6.11987160
2.64818444 5.80123178 10.21494747
4.59867911 11.75681738 7.49446890
4.56264936 5.82017401 8.83142731
4.59529983 16.68317103 8.00371695
2.65404748 15.03659574 5.57285851
0.84329358 14.94320183 2.30152473
2.56534978 4.51992310 5.86027414
0.64750030 4.49227930 2.34296901
2.80234885 14.92091477 0.52102858
1.07499630 15.19127348 8.26042227
2.56405594 4.49270605 0.44368328
0.65005978 4.54435503 7.74268279
6.57917573 14.97685275 5.78257976
4.70307934 14.96716447 2.31874015
6.39571062 4.51648963 5.86219038
4.48138571 4.49946966 2.34145125
6.58939218 14.96164665 0.48087686
4.53237406 15.09209000 8.05045653
6.39646727 4.49399819 0.44112016
4.48145360 4.52751640 7.74579038
0.08782066 15.02724049 1.63700031
7.15418196 4.43988395 6.51668004
1.40420238 4.40561963 1.68921152
2.02271540 15.04205556 1.14768653
0.32639978 15.67325437 7.85983119
7.15315411 4.40801903 1.09514262
1.41065065 4.45489555 7.09201468
7.13057884 15.75370684 5.57020837
3.93495158 15.03943455 1.66104646
3.32458222 4.43434106 6.51220761
5.23819967 4.41396081 1.68749902
5.83034212 15.04996113 1.14279557
3.32115474 4.40965586 1.09762782
5.24093241 4.44450927 7.09288567
3.28821843 19.16108518 7.12026134
3.68784979 17.37354273 6.65377355
6.09047915 17.18813241 7.78168902
2.47558269 17.28454570 4.22270346
4.03039848 17.33098484 9.34140536
0.98657156 16.93916143 6.22843818
3.26011240 20.09321039 7.25115550
4.70311651 17.64103223 5.62653286
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2361
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) : 0.2102998E+04 (-0.1160684E+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 = 23502.54104730
-Hartree energ DENC = -37674.73062280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54027132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02297134
eigenvalues EBANDS = -535.41661100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.99846636 eV
energy without entropy = 2103.02143770 energy(sigma->0) = 2103.00612347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2242713E+04 (-0.2155493E+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 = 23502.54104730
-Hartree energ DENC = -37674.73062280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54027132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00648172
eigenvalues EBANDS = -2778.15923870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.71470829 eV
energy without entropy = -139.72119001 energy(sigma->0) = -139.71686886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3229334E+03 (-0.3197584E+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 = 23502.54104730
-Hartree energ DENC = -37674.73062280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54027132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00335695
eigenvalues EBANDS = -3101.08955082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.64814517 eV
energy without entropy = -462.65150212 energy(sigma->0) = -462.64926415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1236299E+02 (-0.1230470E+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 = 23502.54104730
-Hartree energ DENC = -37674.73062280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54027132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00351293
eigenvalues EBANDS = -3113.45269686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.01113523 eV
energy without entropy = -475.01464816 energy(sigma->0) = -475.01230621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4478553E+00 (-0.4474058E+00)
number of electron 326.0000101 magnetization
augmentation part 11.8344735 magnetization
Broyden mixing:
rms(total) = 0.42271E+01 rms(broyden)= 0.42228E+01
rms(prec ) = 0.43808E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -37674.73062280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54027132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352005
eigenvalues EBANDS = -3113.90055926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.45899051 eV
energy without entropy = -475.46251057 energy(sigma->0) = -475.46016386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2937253E+02 (-0.1258767E+02)
number of electron 326.0000092 magnetization
augmentation part 9.5034926 magnetization
Broyden mixing:
rms(total) = 0.24886E+01 rms(broyden)= 0.24877E+01
rms(prec ) = 0.25152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38069.12024454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45209478
PAW double counting = 19938.41062542 -19268.99241905
entropy T*S EENTRO = 0.00399959
eigenvalues EBANDS = -2709.26343782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08646012 eV
energy without entropy = -446.09045970 energy(sigma->0) = -446.08779331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1602338E+00 (-0.1591330E+01)
number of electron 326.0000093 magnetization
augmentation part 8.9426709 magnetization
Broyden mixing:
rms(total) = 0.10506E+01 rms(broyden)= 0.10504E+01
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.1982 1.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38139.06450486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38212109
PAW double counting = 28369.89601727 -27700.57252749
entropy T*S EENTRO = 0.00337591
eigenvalues EBANDS = -2645.31409731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24669388 eV
energy without entropy = -446.25006979 energy(sigma->0) = -446.24781918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.5036809E+00 (-0.1821372E+00)
number of electron 326.0000092 magnetization
augmentation part 9.1625470 magnetization
Broyden mixing:
rms(total) = 0.44978E+00 rms(broyden)= 0.44974E+00
rms(prec ) = 0.46311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
1.0405 1.0405 2.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38154.65892400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.31985541
PAW double counting = 31732.95752121 -31063.40841793
entropy T*S EENTRO = 0.00321694
eigenvalues EBANDS = -2631.37918611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74301297 eV
energy without entropy = -445.74622991 energy(sigma->0) = -445.74408528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4939022E-01 (-0.5222489E-01)
number of electron 326.0000093 magnetization
augmentation part 9.2220485 magnetization
Broyden mixing:
rms(total) = 0.85302E-01 rms(broyden)= 0.85268E-01
rms(prec ) = 0.90523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
2.4974 1.0949 1.0949 1.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38202.43948823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47483675
PAW double counting = 34804.66234331 -34135.32792590
entropy T*S EENTRO = 0.00324163
eigenvalues EBANDS = -2587.48955181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69362275 eV
energy without entropy = -445.69686438 energy(sigma->0) = -445.69470330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8470157E-02 (-0.1269882E-01)
number of electron 326.0000092 magnetization
augmentation part 9.1794745 magnetization
Broyden mixing:
rms(total) = 0.49888E-01 rms(broyden)= 0.49846E-01
rms(prec ) = 0.53445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.3877 1.7793 0.9944 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38213.67903790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22820186
PAW double counting = 35187.43661433 -34518.05668925
entropy T*S EENTRO = 0.00323354
eigenvalues EBANDS = -2577.05733699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70209291 eV
energy without entropy = -445.70532645 energy(sigma->0) = -445.70317076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4406449E-02 (-0.2038394E-02)
number of electron 326.0000092 magnetization
augmentation part 9.1932023 magnetization
Broyden mixing:
rms(total) = 0.18348E-01 rms(broyden)= 0.18332E-01
rms(prec ) = 0.21872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
2.5334 1.9844 1.1091 0.9814 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38212.97016578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10131426
PAW double counting = 35039.76147315 -34370.25849299
entropy T*S EENTRO = 0.00321759
eigenvalues EBANDS = -2577.76676711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70649936 eV
energy without entropy = -445.70971695 energy(sigma->0) = -445.70757189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2295067E-02 (-0.5608901E-03)
number of electron 326.0000092 magnetization
augmentation part 9.1960939 magnetization
Broyden mixing:
rms(total) = 0.11349E-01 rms(broyden)= 0.11344E-01
rms(prec ) = 0.14352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
2.7980 2.4766 0.9575 1.1276 1.1276 1.0571 1.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38215.97952716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27638626
PAW double counting = 35046.65947667 -34377.15730462
entropy T*S EENTRO = 0.00321633
eigenvalues EBANDS = -2574.93396342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70879443 eV
energy without entropy = -445.71201076 energy(sigma->0) = -445.70986654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2501132E-02 (-0.3728005E-03)
number of electron 326.0000092 magnetization
augmentation part 9.1890926 magnetization
Broyden mixing:
rms(total) = 0.73107E-02 rms(broyden)= 0.73028E-02
rms(prec ) = 0.93119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
2.6849 2.3016 1.0567 1.0567 1.1090 1.1090 0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.31756939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38603024
PAW double counting = 35028.31026702 -34358.80437923
entropy T*S EENTRO = 0.00321168
eigenvalues EBANDS = -2572.71177737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71129556 eV
energy without entropy = -445.71450724 energy(sigma->0) = -445.71236612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.6675848E-03 (-0.6227901E-04)
number of electron 326.0000092 magnetization
augmentation part 9.1920508 magnetization
Broyden mixing:
rms(total) = 0.50704E-02 rms(broyden)= 0.50683E-02
rms(prec ) = 0.72872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.7704 2.2706 1.4447 1.1121 1.1121 0.9973 0.9973 0.9832 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.12393900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37383752
PAW double counting = 35023.26397656 -34353.75946173
entropy T*S EENTRO = 0.00321198
eigenvalues EBANDS = -2572.89250998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71196314 eV
energy without entropy = -445.71517513 energy(sigma->0) = -445.71303380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1564972E-02 (-0.3924366E-04)
number of electron 326.0000092 magnetization
augmentation part 9.1922070 magnetization
Broyden mixing:
rms(total) = 0.29888E-02 rms(broyden)= 0.29865E-02
rms(prec ) = 0.49424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
3.3213 2.4064 2.2185 1.0028 1.0028 1.0748 1.0748 1.1295 0.8738 0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.65895265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39781864
PAW double counting = 35014.68434813 -34345.18840161
entropy T*S EENTRO = 0.00321176
eigenvalues EBANDS = -2572.37447389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71352811 eV
energy without entropy = -445.71673987 energy(sigma->0) = -445.71459870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2536199E-02 (-0.4025492E-04)
number of electron 326.0000092 magnetization
augmentation part 9.1927666 magnetization
Broyden mixing:
rms(total) = 0.27749E-02 rms(broyden)= 0.27737E-02
rms(prec ) = 0.34936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
3.9142 2.6037 2.3406 0.9808 0.9808 1.0556 1.0556 1.0944 1.0944 0.9120
0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38219.08689153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40985500
PAW double counting = 35002.08411330 -34332.59144210
entropy T*S EENTRO = 0.00321042
eigenvalues EBANDS = -2571.95783091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71606431 eV
energy without entropy = -445.71927473 energy(sigma->0) = -445.71713445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1128003E-02 (-0.2862952E-04)
number of electron 326.0000092 magnetization
augmentation part 9.1944742 magnetization
Broyden mixing:
rms(total) = 0.21738E-02 rms(broyden)= 0.21722E-02
rms(prec ) = 0.25307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
4.1625 2.5941 2.3913 1.0721 1.0721 1.1126 1.1126 1.0494 1.0494 1.0218
0.7871 0.7871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38219.00323822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40544669
PAW double counting = 35004.30650586 -34334.81193900
entropy T*S EENTRO = 0.00321017
eigenvalues EBANDS = -2572.04009932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71719232 eV
energy without entropy = -445.72040248 energy(sigma->0) = -445.71826237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4367496E-03 (-0.1119306E-04)
number of electron 326.0000092 magnetization
augmentation part 9.1943121 magnetization
Broyden mixing:
rms(total) = 0.17074E-02 rms(broyden)= 0.17057E-02
rms(prec ) = 0.19453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
4.8500 2.6832 2.2803 1.6947 1.0224 1.0224 1.3208 0.9921 0.9921 1.0077
1.0077 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.91392416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40688178
PAW double counting = 35013.91337278 -34344.41803912
entropy T*S EENTRO = 0.00321022
eigenvalues EBANDS = -2572.13205207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71762907 eV
energy without entropy = -445.72083929 energy(sigma->0) = -445.71869914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.3032767E-03 (-0.4058596E-05)
number of electron 326.0000092 magnetization
augmentation part 9.1937664 magnetization
Broyden mixing:
rms(total) = 0.13073E-02 rms(broyden)= 0.13070E-02
rms(prec ) = 0.14521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
6.2942 3.0021 2.3696 2.3696 1.0514 1.0514 0.9997 0.9997 1.0113 1.0113
0.9514 0.9514 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.81845209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40716081
PAW double counting = 35019.36502622 -34349.86997667
entropy T*S EENTRO = 0.00321040
eigenvalues EBANDS = -2572.22782251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71793234 eV
energy without entropy = -445.72114274 energy(sigma->0) = -445.71900248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1449892E-03 (-0.2982621E-05)
number of electron 326.0000092 magnetization
augmentation part 9.1935950 magnetization
Broyden mixing:
rms(total) = 0.77648E-03 rms(broyden)= 0.77609E-03
rms(prec ) = 0.85480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6760
6.5572 3.0654 2.4298 2.2877 1.0687 1.0687 0.9669 0.9669 1.0015 1.0015
1.0402 1.0402 0.9539 0.9539 0.7379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.66586588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40441458
PAW double counting = 35021.41145869 -34351.91603773
entropy T*S EENTRO = 0.00321060
eigenvalues EBANDS = -2572.37817910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71807733 eV
energy without entropy = -445.72128793 energy(sigma->0) = -445.71914753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4059422E-04 (-0.1164163E-05)
number of electron 326.0000092 magnetization
augmentation part 9.1935280 magnetization
Broyden mixing:
rms(total) = 0.43697E-03 rms(broyden)= 0.43660E-03
rms(prec ) = 0.50656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
6.7586 3.0877 2.3707 2.3707 1.1031 1.1031 1.2400 1.2400 1.0169 1.0169
0.9354 0.9354 0.9201 0.9201 0.8273 0.8273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.58629146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40294688
PAW double counting = 35019.63575623 -34350.14025168
entropy T*S EENTRO = 0.00321065
eigenvalues EBANDS = -2572.45641005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71811793 eV
energy without entropy = -445.72132857 energy(sigma->0) = -445.71918814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3811755E-04 (-0.4954006E-06)
number of electron 326.0000092 magnetization
augmentation part 9.1936217 magnetization
Broyden mixing:
rms(total) = 0.30919E-03 rms(broyden)= 0.30907E-03
rms(prec ) = 0.36968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
7.2935 3.1574 2.3962 2.3626 2.0347 1.0381 1.0381 0.9840 0.9840 1.0611
1.0611 1.0896 1.0896 0.8966 0.8966 0.8917 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.50554433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40181833
PAW double counting = 35017.51440780 -34348.01847620
entropy T*S EENTRO = 0.00321062
eigenvalues EBANDS = -2572.53649376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71815604 eV
energy without entropy = -445.72136667 energy(sigma->0) = -445.71922625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3798784E-04 (-0.2763809E-06)
number of electron 326.0000092 magnetization
augmentation part 9.1936268 magnetization
Broyden mixing:
rms(total) = 0.29392E-03 rms(broyden)= 0.29385E-03
rms(prec ) = 0.32593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
7.4580 3.5304 2.6657 2.2947 2.2947 1.1028 1.1028 1.1606 1.1606 0.9961
0.9961 0.9423 0.9423 0.9733 0.9733 0.9816 0.8391 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.42057368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40196896
PAW double counting = 35016.17220197 -34346.67662963
entropy T*S EENTRO = 0.00321059
eigenvalues EBANDS = -2572.62129374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71819403 eV
energy without entropy = -445.72140462 energy(sigma->0) = -445.71926423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1744259E-04 (-0.2431211E-06)
number of electron 326.0000092 magnetization
augmentation part 9.1935598 magnetization
Broyden mixing:
rms(total) = 0.16106E-03 rms(broyden)= 0.16095E-03
rms(prec ) = 0.17980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
7.5517 3.6801 2.7816 2.2826 2.2826 1.0933 1.0933 1.1934 1.1934 0.9950
0.9950 0.9018 0.9018 0.9972 0.9972 0.8995 0.8995 0.7664 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.36826661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40220288
PAW double counting = 35016.49990514 -34347.00473347
entropy T*S EENTRO = 0.00321055
eigenvalues EBANDS = -2572.67345146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71821147 eV
energy without entropy = -445.72142202 energy(sigma->0) = -445.71928166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.7192721E-05 (-0.1730434E-06)
number of electron 326.0000092 magnetization
augmentation part 9.1935598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23502.54104730
-Hartree energ DENC = -38218.34146104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40212017
PAW double counting = 35016.67868444 -34347.18335239
entropy T*S EENTRO = 0.00321053
eigenvalues EBANDS = -2572.70034187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71821867 eV
energy without entropy = -445.72142919 energy(sigma->0) = -445.71928884
--------------------------------------------------------------------------------------------------------
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 -89.2758 2 -89.3110 3 -89.2675 4 -89.2965 5 -89.5979
6 -89.5501 7 -89.1978 8 -89.6288 9 -89.1859 10 -89.6201
11 -91.4348 12 -89.2335 13 -89.2863 14 -89.2525 15 -89.3322
16 -89.5765 17 -89.5439 18 -89.3135 19 -89.6260 20 -89.3173
21 -89.6330 22 -89.2660 23 -89.3448 24 -89.2731 25 -89.2911
26 -89.7857 27 -89.5557 28 -89.1527 29 -89.6313 30 -89.1825
31 -89.6250 32 -89.2483 33 -89.2893 34 -89.2508 35 -89.3402
36 -89.5084 37 -89.8376 38 -89.3529 39 -89.6174 40 -89.3763
41 -89.6333 42 -91.3005 43 -76.9451 44 -76.4636 45 -76.4429
46 -76.4424 47 -76.4413 48 -76.3795 49 -76.4420 50 -76.4453
51 -76.4541 52 -76.4183 53 -76.4346 54 -76.4451 55 -76.4688
56 -76.9193 57 -76.4501 58 -76.4395 59 -39.6906 60 -39.7594
61 -39.7884 62 -39.6963 63 -40.3695 64 -39.7924 65 -39.7608
66 -40.5468 67 -39.5780 68 -39.7705 69 -39.7897 70 -39.6621
71 -39.7874 72 -39.7566 73 -39.7679 74 -71.0554 75 -81.4806
76 -81.3807 77 -81.3420 78 -81.9199 79 -79.2951 80 -81.9220
E-fermi : -0.0446 XC(G=0): -5.5263 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3529 2.00000
2 -26.1609 2.00000
3 -25.8150 2.00000
4 -25.4787 2.00000
5 -25.3531 2.00000
6 -23.7377 2.00000
7 -21.2436 2.00000
8 -21.1761 2.00000
9 -21.1328 2.00000
10 -21.0707 2.00000
11 -20.9618 2.00000
12 -20.7500 2.00000
13 -20.6694 2.00000
14 -20.6550 2.00000
15 -20.6479 2.00000
16 -20.6451 2.00000
17 -20.6442 2.00000
18 -20.6430 2.00000
19 -20.6394 2.00000
20 -20.2086 2.00000
21 -20.1479 2.00000
22 -20.0978 2.00000
23 -16.5440 2.00000
24 -11.8671 2.00000
25 -11.2566 2.00000
26 -11.1036 2.00000
27 -10.7999 2.00000
28 -10.7656 2.00000
29 -10.6197 2.00000
30 -10.3537 2.00000
31 -10.3003 2.00000
32 -10.1942 2.00000
33 -10.0619 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.126 26.688 0.002 0.001 0.000 0.003 0.001 0.000
26.688 37.244 0.002 0.001 0.000 0.004 0.002 0.000
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0.003 0.004 7.991 -0.001 -0.000 14.910 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
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 29738.51382-35149.79158 28913.75315 51.72708 -36.24911 -70.25345
Hartree 34127.14015-28847.84289 32938.93281 10.64802 2.93361 7.73557
E(xc) -1329.19120 -1330.38511 -1327.97669 0.18964 -0.08726 -0.24850
Local -68123.31857 59729.64008-66080.67828 -62.22255 23.83611 39.88662
n-local 904.76868 904.92683 906.04885 0.09110 -1.93566 -1.46557
augment -25.20642 -19.44281 -23.18199 -0.23942 0.74360 3.28849
Kinetic 4564.06146 4552.24630 4509.17545 -0.50327 10.02276 20.71644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3245702 -16.0925313 -19.3700288 -0.3093884 -0.7359560 -0.3404001
in kB 1.0090009 -12.2586015 -14.7552588 -0.2356788 -0.5606197 -0.2593022
external PRESSURE = -8.6682865 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)
-----------------------------------------------------------------------------------
6.50851 7.79672 0.68793 -0.002167 0.007049 0.019810
6.51116 9.75338 4.81601 0.010089 -0.011767 0.014802
0.76140 7.79076 2.08804 -0.005633 0.001938 -0.017783
0.75958 9.71577 3.45481 -0.012306 0.000396 -0.026718
6.56413 13.66742 4.73515 -0.019489 -0.017263 -0.013001
0.78382 13.60018 3.32952 0.005743 -0.010666 -0.052362
6.52278 11.63208 0.69046 -0.018165 -0.024436 0.022047
6.47891 5.82082 4.79046 0.000013 -0.011461 0.007866
0.75944 11.61057 2.07754 0.027386 -0.001620 -0.035612
0.73052 5.80492 3.40483 -0.005300 -0.007955 -0.011234
2.44785 16.61494 5.65717 0.032408 0.111717 -0.108002
6.51146 7.80034 6.12797 -0.005044 -0.011516 0.007332
6.51626 9.73106 10.16405 -0.017662 -0.024309 -0.004904
0.76449 7.83179 7.51709 -0.008760 -0.037417 -0.025463
0.76668 9.81276 8.80473 0.013073 -0.067426 0.049946
6.53189 13.63673 10.27012 0.067605 0.013758 0.059845
0.82617 13.71319 8.97745 -0.037334 -0.195779 0.006931
6.52120 11.73562 6.11412 -0.005282 0.009960 0.044009
6.47962 5.80400 10.21343 0.001874 0.013137 0.011327
0.76400 11.80751 7.51529 0.002534 -0.034140 -0.026178
0.73387 5.83344 8.83228 0.000489 -0.014297 0.005006
2.67638 7.79058 0.68793 0.007586 0.009936 0.022739
2.67834 9.76064 4.80778 0.005799 0.030266 -0.017417
4.59168 7.80057 2.09002 0.011996 -0.008985 -0.023450
4.59993 9.72882 3.45605 0.023603 -0.029458 -0.013749
2.71036 13.62746 4.66419 -0.028443 -0.119773 -0.042112
4.66066 13.62992 3.35074 -0.048025 0.033742 0.009571
2.69993 11.59444 0.75158 0.013379 0.003383 -0.022574
2.64577 5.82387 4.78848 0.003666 -0.028580 -0.004976
4.63024 11.62677 2.08635 -0.022425 0.026837 0.051918
4.56247 5.81074 3.40539 0.009950 0.003368 -0.010456
2.67379 7.80568 6.12014 0.009204 -0.018222 0.024560
2.67765 9.72730 10.17383 0.018607 -0.000945 0.003832
4.58947 7.81098 7.50860 0.017897 -0.001404 -0.010262
4.59429 9.77975 8.81354 0.000013 -0.010528 0.020607
2.72287 13.57578 10.33678 -0.051861 0.021762 0.029879
4.60074 13.65676 8.93405 -0.021493 0.062554 -0.023336
2.67410 11.73634 6.11987 0.006080 0.102401 0.004577
2.64818 5.80123 10.21495 0.006637 -0.007273 0.013057
4.59868 11.75682 7.49447 0.003483 0.005804 -0.040209
4.56265 5.82017 8.83143 0.006878 -0.006854 -0.002231
4.59530 16.68317 8.00372 0.142209 0.381685 0.088007
2.65405 15.03660 5.57286 0.043391 -0.222843 -0.004442
0.84329 14.94320 2.30152 0.044202 -0.023471 0.046186
2.56535 4.51992 5.86027 -0.016174 -0.002068 -0.006099
0.64750 4.49228 2.34297 -0.011283 0.005095 0.013713
2.80235 14.92091 0.52103 0.045149 -0.016515 -0.033394
1.07500 15.19127 8.26042 -0.091390 0.162503 -0.106523
2.56406 4.49271 0.44368 -0.012814 -0.003527 -0.014498
0.65006 4.54436 7.74268 -0.013051 0.006925 0.010957
6.57918 14.97685 5.78258 0.024873 0.029846 -0.007381
4.70308 14.96716 2.31874 0.046416 -0.029792 0.042010
6.39571 4.51649 5.86219 -0.010972 0.000103 -0.013007
4.48139 4.49947 2.34145 -0.013179 0.011473 0.016302
6.58939 14.96165 0.48088 0.010005 0.015026 -0.036593
4.53237 15.09209 8.05046 -0.056716 -0.493579 0.158423
6.39647 4.49400 0.44112 -0.006140 0.014942 -0.019312
4.48145 4.52752 7.74579 -0.012055 0.007692 0.017162
0.08782 15.02724 1.63700 -0.046346 0.007040 0.006696
7.15418 4.43988 6.51668 0.013283 0.006147 0.006997
1.40420 4.40562 1.68921 0.014311 0.011738 -0.003734
2.02272 15.04206 1.14769 -0.016405 -0.029758 0.024533
0.32640 15.67325 7.85983 0.019256 -0.067895 0.044507
7.15315 4.40802 1.09514 0.011692 0.009248 0.005178
1.41065 4.45490 7.09201 0.013201 0.014485 -0.004552
7.13058 15.75371 5.57021 -0.114884 -0.024290 -0.023347
3.93495 15.03943 1.66105 -0.009640 -0.017763 0.024922
3.32458 4.43434 6.51221 0.014101 0.013949 0.009282
5.23820 4.41396 1.68750 0.010427 0.008923 -0.002646
5.83034 15.04996 1.14280 -0.005335 -0.019151 0.012196
3.32115 4.40966 1.09763 0.011279 0.007008 0.005042
5.24093 4.44451 7.09289 0.014858 0.005797 -0.004679
3.28822 19.16109 7.12026 0.085859 -0.587480 -0.149922
3.68785 17.37354 6.65377 -0.217152 0.142760 -0.107570
6.09048 17.18813 7.78169 0.065813 -0.043554 0.248540
2.47558 17.28455 4.22270 0.034236 0.111027 -0.092832
4.03040 17.33098 9.34141 -0.032241 -0.048804 -0.114469
0.98657 16.93916 6.22844 0.012584 0.209877 0.046115
3.26011 20.09321 7.25116 -0.077579 0.596965 0.111133
4.70312 17.64103 5.62653 0.089612 0.094301 -0.090531
-----------------------------------------------------------------------------------
total drift: 0.053428 0.017238 0.032206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7182186667 eV
energy without entropy= -445.7214291949 energy(sigma->0) = -445.71928884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.705
2 0.722 0.933 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 1.786
6 0.708 0.934 0.150 1.791
7 0.724 0.944 0.060 1.728
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.631 0.962 0.496 2.089
12 0.724 0.930 0.058 1.712
13 0.722 0.935 0.063 1.719
14 0.724 0.927 0.057 1.708
15 0.722 0.927 0.061 1.710
16 0.708 0.929 0.150 1.787
17 0.707 0.929 0.161 1.797
18 0.723 0.929 0.057 1.709
19 0.706 0.916 0.147 1.770
20 0.724 0.922 0.056 1.702
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.930 0.062 1.714
24 0.723 0.925 0.057 1.706
25 0.722 0.935 0.063 1.720
26 0.708 0.913 0.153 1.774
27 0.708 0.926 0.149 1.784
28 0.723 0.950 0.061 1.734
29 0.706 0.916 0.148 1.770
30 0.723 0.945 0.060 1.728
31 0.706 0.916 0.147 1.769
32 0.724 0.930 0.058 1.712
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 1.711
36 0.708 0.936 0.150 1.795
37 0.706 0.909 0.149 1.765
38 0.722 0.926 0.057 1.705
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.147 1.769
42 0.629 0.963 0.496 2.088
43 1.236 2.980 0.005 4.222
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 1.246 2.936 0.009 4.191
48 1.247 2.939 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.246 2.932 0.009 4.188
51 1.246 2.936 0.010 4.192
52 1.247 2.932 0.009 4.188
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.975 0.005 4.217
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 0.150 0.006 0.000 0.156
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 0.144 0.008 0.001 0.152
74 0.997 2.048 0.019 3.065
75 1.474 3.753 0.006 5.232
76 1.475 3.751 0.006 5.232
77 1.476 3.746 0.006 5.227
78 1.473 3.756 0.005 5.235
79 1.472 3.753 0.008 5.232
80 1.494 3.635 0.009 5.139
--------------------------------------------------
tot 61.81 110.56 5.02 177.39
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 709.232
User time (sec): 707.628
System time (sec): 1.604
Elapsed time (sec): 709.335
Maximum memory used (kb): 1576304.
Average memory used (kb): N/A
Minor page faults: 159821
Major page faults: 0
Voluntary context switches: 7626