iterations/neb0_image05_iter55_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 20:30:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.102 0.537 0.308- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.064- 13 2.34 30 2.36 9 2.36 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.330 0.655 0.517- 76 1.59 43 1.60 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 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 0.851 0.538 0.947- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.105 0.542 0.826- 48 1.68 36 2.33 16 2.35 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.693- 18 2.36 38 2.36 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.431- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.608 0.538 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.193- 25 2.34 28 2.35 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 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 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.351 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34
37 0.597 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.463 0.565- 40 2.36 20 2.36 23 2.36 26 2.37
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.608 0.658 0.736- 77 1.59 75 1.60 56 1.60 74 1.78
43 0.349 0.592 0.519- 11 1.60 26 1.68
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.137 0.600 0.758- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.594 0.529- 66 0.97 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.034 0.620 0.732- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.939 0.621 0.517- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.420 0.756 0.665- 79 0.94
74 0.483 0.686 0.614- 80 1.45 11 1.76 42 1.78
75 0.805 0.678 0.717- 42 1.60
76 0.344 0.680 0.383- 11 1.59
77 0.541 0.685 0.860- 42 1.59
78 0.138 0.671 0.561- 11 1.61
79 0.412 0.792 0.683- 73 0.94
80 0.609 0.713 0.536- 74 1.45
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)
0.848734270 0.307455050 0.063477200
0.849420560 0.385196700 0.444229410
0.098696010 0.307322220 0.192578060
0.098729100 0.383531230 0.318094870
0.855121350 0.540149970 0.436531320
0.101820700 0.537118140 0.307520460
0.849981880 0.459196470 0.064012870
0.845139490 0.229578950 0.442017060
0.098876500 0.458592840 0.191608890
0.095012980 0.228831510 0.314119990
0.329987900 0.654820360 0.516519580
0.849152110 0.307894660 0.565118960
0.849420720 0.383970200 0.938436540
0.099235650 0.308700460 0.693513640
0.099665960 0.386951470 0.812848770
0.850952630 0.538369560 0.946585490
0.104974650 0.541583750 0.825500520
0.850503110 0.463666340 0.563763560
0.845065620 0.228806330 0.942510220
0.099042380 0.465772670 0.692912340
0.095265490 0.229745460 0.815070130
0.348727830 0.307431270 0.063488160
0.348779080 0.385391770 0.443799300
0.598721200 0.307501940 0.192679370
0.599531520 0.383754390 0.318485180
0.353766370 0.537181100 0.430831000
0.607536090 0.538000050 0.308629430
0.350895600 0.458166450 0.067842750
0.345030070 0.229508640 0.441872130
0.602079700 0.459017000 0.192531100
0.595074320 0.229016970 0.314272360
0.348679100 0.307971670 0.564537750
0.349451610 0.383961090 0.938974900
0.598668270 0.308286240 0.692959770
0.599191380 0.386177880 0.812916410
0.350960690 0.536295600 0.951962640
0.597032500 0.539628550 0.823714220
0.348631630 0.463097320 0.564809890
0.345162550 0.228782710 0.942634920
0.599767570 0.464375800 0.691352500
0.595020980 0.229567030 0.814901180
0.608379840 0.658471300 0.736143390
0.348842160 0.591964900 0.518880900
0.110912880 0.590212060 0.212815230
0.334411980 0.178012900 0.540780210
0.084105020 0.176982170 0.216200840
0.363537380 0.589224960 0.046563330
0.136742180 0.600310770 0.757680900
0.334246000 0.177059190 0.040880300
0.084495200 0.178761680 0.714710750
0.851457370 0.593524760 0.528875460
0.613043010 0.590815280 0.213413710
0.834255470 0.178154830 0.541099440
0.584384670 0.177229880 0.216175790
0.860504120 0.590483040 0.044104890
0.590140000 0.595587850 0.740972890
0.834266890 0.177080540 0.040761560
0.584343720 0.178469550 0.714902910
0.012188670 0.593113810 0.151416030
0.933270740 0.175109230 0.601538410
0.182886780 0.173693600 0.155775590
0.263214340 0.593587530 0.105912880
0.033835580 0.619873830 0.731549040
0.933056290 0.173799340 0.101198760
0.183657540 0.175448870 0.654441390
0.939083780 0.620860830 0.516967230
0.513137250 0.593336510 0.152527900
0.433377470 0.174830730 0.601181730
0.683143600 0.173951410 0.155731010
0.761586450 0.593864370 0.105309720
0.433018290 0.173828570 0.101328260
0.683456540 0.175283510 0.654555110
0.419530040 0.756009050 0.665233630
0.483151620 0.685826010 0.613852850
0.804767360 0.677995600 0.716917940
0.343681510 0.680390210 0.382833840
0.541044690 0.684814960 0.860419030
0.137578370 0.671234760 0.561328630
0.412472040 0.792360830 0.683447740
0.609328610 0.712507260 0.535657260
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)
0.84873427 0.30745505 0.06347720
0.84942056 0.38519670 0.44422941
0.09869601 0.30732222 0.19257806
0.09872910 0.38353123 0.31809487
0.85512135 0.54014997 0.43653132
0.10182070 0.53711814 0.30752046
0.84998188 0.45919647 0.06401287
0.84513949 0.22957895 0.44201706
0.09887650 0.45859284 0.19160889
0.09501298 0.22883151 0.31411999
0.32998790 0.65482036 0.51651958
0.84915211 0.30789466 0.56511896
0.84942072 0.38397020 0.93843654
0.09923565 0.30870046 0.69351364
0.09966596 0.38695147 0.81284877
0.85095263 0.53836956 0.94658549
0.10497465 0.54158375 0.82550052
0.85050311 0.46366634 0.56376356
0.84506562 0.22880633 0.94251022
0.09904238 0.46577267 0.69291234
0.09526549 0.22974546 0.81507013
0.34872783 0.30743127 0.06348816
0.34877908 0.38539177 0.44379930
0.59872120 0.30750194 0.19267937
0.59953152 0.38375439 0.31848518
0.35376637 0.53718110 0.43083100
0.60753609 0.53800005 0.30862943
0.35089560 0.45816645 0.06784275
0.34503007 0.22950864 0.44187213
0.60207970 0.45901700 0.19253110
0.59507432 0.22901697 0.31427236
0.34867910 0.30797167 0.56453775
0.34945161 0.38396109 0.93897490
0.59866827 0.30828624 0.69295977
0.59919138 0.38617788 0.81291641
0.35096069 0.53629560 0.95196264
0.59703250 0.53962855 0.82371422
0.34863163 0.46309732 0.56480989
0.34516255 0.22878271 0.94263492
0.59976757 0.46437580 0.69135250
0.59502098 0.22956703 0.81490118
0.60837984 0.65847130 0.73614339
0.34884216 0.59196490 0.51888090
0.11091288 0.59021206 0.21281523
0.33441198 0.17801290 0.54078021
0.08410502 0.17698217 0.21620084
0.36353738 0.58922496 0.04656333
0.13674218 0.60031077 0.75768090
0.33424600 0.17705919 0.04088030
0.08449520 0.17876168 0.71471075
0.85145737 0.59352476 0.52887546
0.61304301 0.59081528 0.21341371
0.83425547 0.17815483 0.54109944
0.58438467 0.17722988 0.21617579
0.86050412 0.59048304 0.04410489
0.59014000 0.59558785 0.74097289
0.83426689 0.17708054 0.04076156
0.58434372 0.17846955 0.71490291
0.01218867 0.59311381 0.15141603
0.93327074 0.17510923 0.60153841
0.18288678 0.17369360 0.15577559
0.26321434 0.59358753 0.10591288
0.03383558 0.61987383 0.73154904
0.93305629 0.17379934 0.10119876
0.18365754 0.17544887 0.65444139
0.93908378 0.62086083 0.51696723
0.51313725 0.59333651 0.15252790
0.43337747 0.17483073 0.60118173
0.68314360 0.17395141 0.15573101
0.76158645 0.59386437 0.10530972
0.43301829 0.17382857 0.10132826
0.68345654 0.17528351 0.65455511
0.41953004 0.75600905 0.66523363
0.48315162 0.68582601 0.61385285
0.80476736 0.67799560 0.71691794
0.34368151 0.68039021 0.38283384
0.54104469 0.68481496 0.86041903
0.13757837 0.67123476 0.56132863
0.41247204 0.79236083 0.68344774
0.60932861 0.71250726 0.53565726
position of ions in cartesian coordinates (Angst):
6.50393558 7.78666809 0.68791892
6.50919469 9.75556866 4.81422962
0.75631739 7.78330401 2.08701851
0.75657097 9.71338864 3.44727681
6.55288042 13.67994617 4.73080341
0.78026221 13.60316144 3.33267918
6.51349614 11.62970164 0.69372412
6.47638843 5.81436240 4.79025380
0.75770051 11.61441398 2.07651536
0.72809397 5.79543259 3.40420000
2.52873028 16.58411140 5.59765698
6.50713753 7.79780174 6.12434110
6.50919592 9.72450608 10.17008078
0.76045271 7.81820959 7.51578763
0.76375022 9.80001032 8.80905346
6.52093510 13.63485515 10.25839307
0.80443124 13.71625837 8.94616377
6.51749038 11.74290646 6.10965228
6.47582235 5.79479487 10.21422831
0.75897166 11.79625179 7.50927119
0.73002898 5.81857947 8.83312692
2.67233623 7.78606583 0.68803770
2.67272897 9.76050905 4.80956840
4.58806043 7.78785563 2.08811643
4.59426999 9.71904043 3.45150670
2.71094707 13.60475597 4.66902756
4.65560981 13.62549687 3.34469738
2.68894807 11.60361515 0.73522952
2.64399993 5.81258172 4.78868316
4.61379695 11.62515635 2.08650959
4.56011402 5.80012959 3.40585128
2.67196281 7.79975211 6.11804238
2.67788263 9.72427536 10.17591512
4.58765482 7.80771897 7.50978520
4.59166346 9.78041822 8.80978649
2.68944686 13.58232962 10.31666664
4.57511975 13.66674058 8.92680517
2.67159904 11.72849535 6.12099163
2.64501514 5.79419667 10.21557971
4.59607887 11.76087439 7.49236679
4.55970527 5.81406052 8.83129596
4.66207555 16.67657584 7.97777731
2.67321236 14.99222145 5.62324722
0.84993649 14.94782867 2.30633398
2.56263244 4.50839031 5.86057574
0.64450518 4.48228583 2.34302472
2.78582330 14.92282918 0.50461891
1.04786900 15.20359062 8.21118491
2.56136052 4.48423646 0.44303044
0.64749517 4.52735406 7.74550622
6.52480297 15.03172678 5.73156087
4.69780989 14.96310594 2.31281986
6.39298309 4.51198486 5.86403532
4.47819816 4.48855939 2.34275324
6.59412912 14.95469157 0.47797616
4.52230183 15.08397701 8.03011586
6.39307060 4.48477717 0.44174362
4.47788436 4.51995552 7.74758871
0.09340300 15.02131897 1.64093489
7.15174701 4.43485138 6.51902815
1.40147968 4.39899885 1.68818057
2.01703781 15.03331650 1.14780542
0.25928543 15.69904859 7.92798715
7.15010366 4.40167684 1.09671727
1.40738609 4.44345317 7.09235150
7.19629291 15.72404555 5.60250828
3.93222206 15.02695912 1.65298451
3.32101489 4.42779803 6.51516272
5.23499772 4.40552820 1.68769745
5.83611312 15.04032781 1.14126882
3.31826246 4.40241713 1.09812070
5.23739581 4.43926523 7.09358391
3.21490065 19.14683640 7.20930981
3.70243918 17.36936669 6.65248294
6.16701276 17.17105216 7.76942611
2.63366578 17.23169854 4.14886986
4.14607956 17.34376064 9.32458474
1.05427681 16.99982578 6.08326431
3.16081449 20.06748885 7.40670085
4.66934607 18.04510137 5.80505700
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2359
Maximum index for augmentation-charges 4207 (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) : 0.2100462E+04 (-0.1160501E+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 = 23135.35272337
-Hartree energ DENC = -37311.07477968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32414578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02515035
eigenvalues EBANDS = -534.20199541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.46229660 eV
energy without entropy = 2100.48744695 energy(sigma->0) = 2100.47068005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239439E+04 (-0.2150029E+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 = 23135.35272337
-Hartree energ DENC = -37311.07477968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32414578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00328530
eigenvalues EBANDS = -2773.66895523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.97622757 eV
energy without entropy = -138.97951287 energy(sigma->0) = -138.97732267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3235487E+03 (-0.3203354E+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 = 23135.35272337
-Hartree energ DENC = -37311.07477968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32414578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00316640
eigenvalues EBANDS = -3097.21756440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.52495564 eV
energy without entropy = -462.52812204 energy(sigma->0) = -462.52601110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1238580E+02 (-0.1231855E+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 = 23135.35272337
-Hartree energ DENC = -37311.07477968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32414578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345459
eigenvalues EBANDS = -3109.60365081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.91075386 eV
energy without entropy = -474.91420845 energy(sigma->0) = -474.91190539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.4713633E+00 (-0.4708581E+00)
number of electron 326.0000006 magnetization
augmentation part 11.8344484 magnetization
Broyden mixing:
rms(total) = 0.42153E+01 rms(broyden)= 0.42113E+01
rms(prec ) = 0.43697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37311.07477968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32414578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345858
eigenvalues EBANDS = -3110.07501808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38211715 eV
energy without entropy = -475.38557572 energy(sigma->0) = -475.38327001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2928822E+02 (-0.1263398E+02)
number of electron 325.9999996 magnetization
augmentation part 9.4929489 magnetization
Broyden mixing:
rms(total) = 0.24887E+01 rms(broyden)= 0.24878E+01
rms(prec ) = 0.25152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37704.32017908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23002006
PAW double counting = 19897.82153958 -19228.38014097
entropy T*S EENTRO = 0.00382713
eigenvalues EBANDS = -2706.68356336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09389905 eV
energy without entropy = -446.09772618 energy(sigma->0) = -446.09517476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1471780E+00 (-0.1563326E+01)
number of electron 325.9999993 magnetization
augmentation part 8.9365309 magnetization
Broyden mixing:
rms(total) = 0.10515E+01 rms(broyden)= 0.10513E+01
rms(prec ) = 0.10764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
1.1952 1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37772.14087619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.06847210
PAW double counting = 28249.47130055 -27580.09389968
entropy T*S EENTRO = 0.00328388
eigenvalues EBANDS = -2644.78395526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24107702 eV
energy without entropy = -446.24436090 energy(sigma->0) = -446.24217165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4961877E+00 (-0.1817356E+00)
number of electron 325.9999994 magnetization
augmentation part 9.1575749 magnetization
Broyden mixing:
rms(total) = 0.44998E+00 rms(broyden)= 0.44993E+00
rms(prec ) = 0.46331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
1.0386 1.0386 2.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37787.40324502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03161066
PAW double counting = 31610.52337149 -30940.90981346
entropy T*S EENTRO = 0.00315828
eigenvalues EBANDS = -2631.22456882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74488930 eV
energy without entropy = -445.74804757 energy(sigma->0) = -445.74594205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4656353E-01 (-0.5158436E-01)
number of electron 325.9999995 magnetization
augmentation part 9.2119558 magnetization
Broyden mixing:
rms(total) = 0.83927E-01 rms(broyden)= 0.83898E-01
rms(prec ) = 0.89078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
2.5024 1.0924 1.0924 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37834.78610748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19964399
PAW double counting = 34663.91808706 -33994.51695718
entropy T*S EENTRO = 0.00318098
eigenvalues EBANDS = -2587.75077071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69832577 eV
energy without entropy = -445.70150675 energy(sigma->0) = -445.69938609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9350978E-02 (-0.1249891E-01)
number of electron 325.9999994 magnetization
augmentation part 9.1688435 magnetization
Broyden mixing:
rms(total) = 0.49479E-01 rms(broyden)= 0.49435E-01
rms(prec ) = 0.53060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.3848 1.7827 0.9998 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37845.58300960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94351344
PAW double counting = 35043.49581690 -34374.03863839
entropy T*S EENTRO = 0.00317260
eigenvalues EBANDS = -2577.76312928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70767674 eV
energy without entropy = -445.71084935 energy(sigma->0) = -445.70873428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3859879E-02 (-0.2000443E-02)
number of electron 325.9999994 magnetization
augmentation part 9.1846062 magnetization
Broyden mixing:
rms(total) = 0.17932E-01 rms(broyden)= 0.17918E-01
rms(prec ) = 0.21544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.5424 1.9669 1.1579 0.9836 1.0506 1.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37844.37284951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79836612
PAW double counting = 34882.13608875 -34212.55425225
entropy T*S EENTRO = 0.00315989
eigenvalues EBANDS = -2578.95664720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71153662 eV
energy without entropy = -445.71469652 energy(sigma->0) = -445.71258992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2300729E-02 (-0.5888055E-03)
number of electron 325.9999994 magnetization
augmentation part 9.1866313 magnetization
Broyden mixing:
rms(total) = 0.10874E-01 rms(broyden)= 0.10870E-01
rms(prec ) = 0.14002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.7946 2.4399 0.9497 1.1144 1.1144 1.0532 1.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37847.30405715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97855490
PAW double counting = 34890.24350229 -34220.66309674
entropy T*S EENTRO = 0.00315906
eigenvalues EBANDS = -2576.20649729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71383735 eV
energy without entropy = -445.71699641 energy(sigma->0) = -445.71489037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2182031E-02 (-0.3030873E-03)
number of electron 325.9999994 magnetization
augmentation part 9.1804864 magnetization
Broyden mixing:
rms(total) = 0.65855E-02 rms(broyden)= 0.65797E-02
rms(prec ) = 0.88857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
2.6797 2.2775 1.1557 1.0134 1.1093 1.1093 1.0037 1.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.22428578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07458564
PAW double counting = 34874.38141564 -34204.79220470
entropy T*S EENTRO = 0.00315518
eigenvalues EBANDS = -2574.39328296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71601938 eV
energy without entropy = -445.71917457 energy(sigma->0) = -445.71707111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7995501E-03 (-0.4181840E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1829015 magnetization
Broyden mixing:
rms(total) = 0.43957E-02 rms(broyden)= 0.43938E-02
rms(prec ) = 0.69090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.8387 2.2694 1.6101 1.0367 1.0367 1.1283 1.1283 0.9786 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.07076555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06555804
PAW double counting = 34867.87017599 -34198.28401905
entropy T*S EENTRO = 0.00315541
eigenvalues EBANDS = -2574.53552135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71681893 eV
energy without entropy = -445.71997434 energy(sigma->0) = -445.71787073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2267895E-02 (-0.5219714E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1826015 magnetization
Broyden mixing:
rms(total) = 0.29934E-02 rms(broyden)= 0.29910E-02
rms(prec ) = 0.45995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
3.3688 2.3592 2.3592 1.0107 1.0107 1.0699 1.0699 1.1060 0.8802 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.72787787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09927826
PAW double counting = 34855.43555231 -34185.85833231
entropy T*S EENTRO = 0.00315482
eigenvalues EBANDS = -2573.90545961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71908683 eV
energy without entropy = -445.72224164 energy(sigma->0) = -445.72013843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1935382E-02 (-0.3498510E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1834779 magnetization
Broyden mixing:
rms(total) = 0.27334E-02 rms(broyden)= 0.27323E-02
rms(prec ) = 0.34326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
3.8509 2.5554 2.3376 1.0161 1.0161 1.0486 1.0486 1.1533 0.8538 0.9593
0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.85670201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10319462
PAW double counting = 34846.99946269 -34177.42361028
entropy T*S EENTRO = 0.00315396
eigenvalues EBANDS = -2573.78111877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72102221 eV
energy without entropy = -445.72417617 energy(sigma->0) = -445.72207353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9959616E-03 (-0.2290493E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1848069 magnetization
Broyden mixing:
rms(total) = 0.18508E-02 rms(broyden)= 0.18492E-02
rms(prec ) = 0.22572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
4.3023 2.5870 2.3198 1.2890 1.2890 1.0184 1.0184 1.0001 1.0001 0.9253
0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.68977482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09778823
PAW double counting = 34851.31625961 -34181.73720192
entropy T*S EENTRO = 0.00315383
eigenvalues EBANDS = -2573.94684069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72201817 eV
energy without entropy = -445.72517201 energy(sigma->0) = -445.72306945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5452432E-03 (-0.1043714E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1841538 magnetization
Broyden mixing:
rms(total) = 0.17664E-02 rms(broyden)= 0.17654E-02
rms(prec ) = 0.19922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
5.3511 2.8382 2.3320 2.1600 1.0082 1.0082 1.0044 1.0044 1.0463 1.0463
0.9569 0.9569 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.59108985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09969132
PAW double counting = 34860.20745607 -34190.62917856
entropy T*S EENTRO = 0.00315386
eigenvalues EBANDS = -2574.04719384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72256341 eV
energy without entropy = -445.72571728 energy(sigma->0) = -445.72361470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3138682E-03 (-0.4843545E-05)
number of electron 325.9999994 magnetization
augmentation part 9.1842227 magnetization
Broyden mixing:
rms(total) = 0.99084E-03 rms(broyden)= 0.99027E-03
rms(prec ) = 0.11142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6895
6.1003 2.9460 2.3185 2.3185 1.0759 1.0759 0.9945 0.9945 1.0002 1.0002
1.0729 0.8691 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.36580441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09385240
PAW double counting = 34863.93545835 -34194.35640205
entropy T*S EENTRO = 0.00315411
eigenvalues EBANDS = -2574.26773325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72287728 eV
energy without entropy = -445.72603139 energy(sigma->0) = -445.72392865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.8807817E-04 (-0.4098257E-05)
number of electron 325.9999994 magnetization
augmentation part 9.1839318 magnetization
Broyden mixing:
rms(total) = 0.79323E-03 rms(broyden)= 0.79225E-03
rms(prec ) = 0.87409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
6.3350 3.0423 2.3427 2.3427 1.0130 1.0130 1.0430 1.0430 1.0380 1.0380
0.9676 0.9676 0.9340 0.9340 0.7042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.27254768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09307102
PAW double counting = 34863.57788327 -34193.99895522
entropy T*S EENTRO = 0.00315423
eigenvalues EBANDS = -2574.36016856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72296536 eV
energy without entropy = -445.72611959 energy(sigma->0) = -445.72401677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4119546E-04 (-0.5282063E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1839277 magnetization
Broyden mixing:
rms(total) = 0.57395E-03 rms(broyden)= 0.57387E-03
rms(prec ) = 0.64247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
6.9428 3.0226 2.3419 2.3419 1.0207 1.0207 1.3225 1.3225 0.9491 0.9491
1.0208 1.0208 1.0959 0.8330 0.8819 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.20418637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09197747
PAW double counting = 34863.46556634 -34193.88585088
entropy T*S EENTRO = 0.00315421
eigenvalues EBANDS = -2574.42826491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72300656 eV
energy without entropy = -445.72616077 energy(sigma->0) = -445.72405796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4944420E-04 (-0.5510704E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1838654 magnetization
Broyden mixing:
rms(total) = 0.30361E-03 rms(broyden)= 0.30336E-03
rms(prec ) = 0.35989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
7.2748 3.2024 2.4138 2.1155 2.1155 1.0174 1.0174 1.0030 1.0030 1.0697
1.0697 1.1043 1.1043 0.9165 0.9165 0.8858 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.13193957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09229223
PAW double counting = 34862.40604078 -34192.82617435
entropy T*S EENTRO = 0.00315417
eigenvalues EBANDS = -2574.50102685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72305600 eV
energy without entropy = -445.72621017 energy(sigma->0) = -445.72410739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3474084E-04 (-0.3672275E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1838316 magnetization
Broyden mixing:
rms(total) = 0.26813E-03 rms(broyden)= 0.26796E-03
rms(prec ) = 0.30018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
7.5678 3.3954 2.6579 2.1069 2.1069 1.0390 1.0390 1.3553 1.3553 0.9755
0.9755 1.0425 1.0425 0.9557 0.9557 0.8536 0.7994 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37849.04634038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09160602
PAW double counting = 34861.56449286 -34191.98469861
entropy T*S EENTRO = 0.00315414
eigenvalues EBANDS = -2574.58590237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72309074 eV
energy without entropy = -445.72624488 energy(sigma->0) = -445.72414212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1744119E-04 (-0.2366478E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1838248 magnetization
Broyden mixing:
rms(total) = 0.19791E-03 rms(broyden)= 0.19781E-03
rms(prec ) = 0.21808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
7.7649 3.6553 2.7645 2.2683 2.2683 1.0759 1.0759 1.0481 1.0481 0.9546
0.9546 1.1786 1.1786 0.9677 0.9677 0.9612 0.9053 0.9053 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37848.99227045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09134588
PAW double counting = 34860.96555809 -34191.38597307
entropy T*S EENTRO = 0.00315414
eigenvalues EBANDS = -2574.63952035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72310818 eV
energy without entropy = -445.72626232 energy(sigma->0) = -445.72415956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.9468364E-05 (-0.1238324E-06)
number of electron 325.9999994 magnetization
augmentation part 9.1838248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23135.35272337
-Hartree energ DENC = -37848.95289791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09078232
PAW double counting = 34860.57988843 -34191.00011480
entropy T*S EENTRO = 0.00315413
eigenvalues EBANDS = -2574.67852741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72311765 eV
energy without entropy = -445.72627178 energy(sigma->0) = -445.72416903
--------------------------------------------------------------------------------------------------------
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 -89.3081 2 -89.3497 3 -89.3055 4 -89.3313 5 -89.6461
6 -89.6045 7 -89.2308 8 -89.6608 9 -89.2259 10 -89.6556
11 -91.3765 12 -89.2684 13 -89.3154 14 -89.2824 15 -89.3713
16 -89.6218 17 -89.5966 18 -89.3502 19 -89.6552 20 -89.3622
21 -89.6642 22 -89.3026 23 -89.3678 24 -89.3065 25 -89.3280
26 -89.8146 27 -89.5930 28 -89.1953 29 -89.6618 30 -89.2183
31 -89.6534 32 -89.2753 33 -89.3236 34 -89.2823 35 -89.3731
36 -89.5360 37 -89.8540 38 -89.3765 39 -89.6498 40 -89.4037
41 -89.6643 42 -91.2974 43 -76.9821 44 -76.5076 45 -76.4717
46 -76.4765 47 -76.4434 48 -76.3896 49 -76.4740 50 -76.4756
51 -76.4588 52 -76.4652 53 -76.4670 54 -76.4733 55 -76.4877
56 -76.9734 57 -76.4778 58 -76.4709 59 -39.7268 60 -39.7832
61 -39.8136 62 -39.6938 63 -40.4228 64 -39.8132 65 -39.7839
66 -40.5457 67 -39.6332 68 -39.7912 69 -39.8114 70 -39.6873
71 -39.8118 72 -39.7809 73 -39.7769 74 -70.9093 75 -81.5399
76 -81.3605 77 -81.2018 78 -81.6862 79 -79.2790 80 -81.7529
E-fermi : -0.0696 XC(G=0): -5.5312 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2382 2.00000
2 -25.9860 2.00000
3 -25.7980 2.00000
4 -25.3855 2.00000
5 -25.2675 2.00000
6 -23.7058 2.00000
7 -21.2635 2.00000
8 -21.2043 2.00000
9 -21.1611 2.00000
10 -21.1116 2.00000
11 -21.0044 2.00000
12 -20.7538 2.00000
13 -20.6901 2.00000
14 -20.6754 2.00000
15 -20.6745 2.00000
16 -20.6732 2.00000
17 -20.6719 2.00000
18 -20.6684 2.00000
19 -20.6580 2.00000
20 -20.2373 2.00000
21 -20.1764 2.00000
22 -20.1320 2.00000
23 -16.3379 2.00000
24 -11.8890 2.00000
25 -11.2777 2.00000
26 -11.0698 2.00000
27 -10.8238 2.00000
28 -10.7608 2.00000
29 -10.6286 2.00000
30 -10.3583 2.00000
31 -10.3116 2.00000
32 -10.2033 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
19.130 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.252 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
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 29309.65364-34657.79645 28483.42990 84.33741 -28.17751 -59.13931
Hartree 33708.76704-28398.52920 32538.62342 16.17830 15.69670 4.55512
E(xc) -1328.77971 -1329.97718 -1327.71282 0.28441 -0.08211 -0.23673
Local -67274.13417 58795.18159-65258.18165 -91.76872 1.23095 35.78008
n-local 903.29060 906.66958 904.13209 1.86155 -3.20531 -0.24840
augment -25.27825 -20.51728 -22.22153 -1.20789 1.11837 2.74522
Kinetic 4562.06396 4542.11414 4517.04372 -10.05518 13.15764 15.53205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1397639 -18.2981415 -20.3302217 -0.3701144 -0.2612638 -1.0119532
in kB 0.1064662 -13.9387409 -15.4866926 -0.2819373 -0.1990196 -0.7708626
external PRESSURE = -9.7729891 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)
-----------------------------------------------------------------------------------
6.50394 7.78667 0.68792 0.002440 0.017624 0.015835
6.50919 9.75557 4.81423 -0.011463 -0.011625 -0.026504
0.75632 7.78330 2.08702 0.001021 0.001120 -0.010249
0.75657 9.71339 3.44728 -0.016789 0.003849 0.021277
6.55288 13.67995 4.73080 -0.008710 0.086151 0.047882
0.78026 13.60316 3.33268 0.033180 0.009626 -0.008321
6.51350 11.62970 0.69372 -0.010126 0.001558 -0.011205
6.47639 5.81436 4.79025 0.003277 -0.004046 -0.002241
0.75770 11.61441 2.07652 -0.018516 -0.021938 -0.062595
0.72809 5.79543 3.40420 0.001644 0.004780 0.005599
2.52873 16.58411 5.59766 -0.059168 0.544431 -0.043048
6.50714 7.79780 6.12434 0.004526 -0.004039 0.022597
6.50920 9.72451 10.17008 0.004377 0.000515 -0.035310
0.76045 7.81821 7.51579 -0.002060 -0.012426 -0.025840
0.76375 9.80001 8.80905 -0.009236 -0.044156 0.037313
6.52094 13.63486 10.25839 -0.003719 0.007801 0.094982
0.80443 13.71626 8.94616 0.017399 0.064486 -0.051219
6.51749 11.74291 6.10965 -0.013798 -0.000380 0.026752
6.47582 5.79479 10.21423 0.004443 0.004397 -0.004960
0.75897 11.79625 7.50927 -0.009207 -0.049515 -0.006412
0.73003 5.81858 8.83313 0.006112 0.011636 -0.002732
2.67234 7.78607 0.68804 0.006132 -0.006438 0.017929
2.67273 9.76051 4.80957 0.010521 -0.061620 -0.073646
4.58806 7.78786 2.08812 0.002737 0.016259 -0.000968
4.59427 9.71904 3.45151 0.022215 0.006438 0.020905
2.71095 13.60476 4.66903 -0.029828 -0.031639 -0.041683
4.65561 13.62550 3.34470 -0.065780 0.018790 0.023174
2.68895 11.60362 0.73523 0.024695 -0.013913 0.036212
2.64400 5.81258 4.78868 -0.000093 -0.002248 -0.002757
4.61380 11.62516 2.08651 0.011042 -0.002860 -0.023817
4.56011 5.80013 3.40585 0.001935 0.007224 -0.003724
2.67196 7.79975 6.11804 -0.000646 -0.027573 0.026707
2.67788 9.72428 10.17592 -0.005378 -0.005568 -0.030344
4.58765 7.80772 7.50979 0.002206 -0.004379 -0.029100
4.59166 9.78042 8.80979 0.010552 -0.019492 0.041111
2.68945 13.58233 10.31667 0.047399 0.072280 0.045417
4.57512 13.66674 8.92681 0.091183 -0.141649 0.087321
2.67160 11.72850 6.12099 0.011010 0.032882 0.020463
2.64502 5.79420 10.21558 0.001175 -0.003364 -0.002166
4.59608 11.76087 7.49237 0.006581 -0.014570 -0.008920
4.55971 5.81406 8.83130 0.000929 -0.002344 0.005991
4.66208 16.67658 7.97778 -0.184704 0.451290 -0.118102
2.67321 14.99222 5.62325 0.000854 -0.055010 -0.166084
0.84994 14.94783 2.30633 -0.002361 -0.075529 0.033775
2.56263 4.50839 5.86058 -0.000534 0.020874 0.007902
0.64451 4.48229 2.34302 0.003631 0.021643 -0.005042
2.78582 14.92283 0.50462 0.024416 -0.050670 0.001635
1.04787 15.20359 8.21118 -0.096242 -0.224501 0.068533
2.56136 4.48424 0.44303 0.003487 0.016591 0.003935
0.64750 4.52735 7.74551 0.002441 0.025599 -0.003167
6.52480 15.03173 5.73156 -0.089952 -0.207462 -0.065782
4.69781 14.96311 2.31282 0.016185 -0.075511 0.032363
6.39298 4.51198 5.86404 0.003166 0.013636 0.005246
4.47820 4.48856 2.34275 0.002574 0.016687 -0.003002
6.59413 14.95469 0.47798 0.007817 -0.024443 -0.043790
4.52230 15.08398 8.03012 0.026856 -0.093957 0.069077
6.39307 4.48478 0.44174 0.003387 0.023493 0.000538
4.47788 4.51996 7.74759 0.002768 0.020368 -0.004600
0.09340 15.02132 1.64093 -0.024465 0.043991 0.004414
7.15175 4.43485 6.51903 0.002062 -0.001538 -0.002957
1.40148 4.39900 1.68818 0.000715 0.001258 0.004604
2.01704 15.03332 1.14781 -0.003727 0.008281 0.005415
0.25929 15.69905 7.92799 -0.065583 0.120339 -0.052433
7.15010 4.40168 1.09672 -0.001774 0.000065 -0.005959
1.40739 4.44345 7.09235 0.000547 0.002245 0.006623
7.19629 15.72405 5.60251 0.051890 0.144309 -0.046939
3.93222 15.02696 1.65298 -0.009108 0.024853 0.012647
3.32101 4.42780 6.51516 0.002287 0.003965 -0.002196
5.23500 4.40553 1.68770 -0.000498 -0.000590 0.004140
5.83611 15.04033 1.14127 -0.007816 0.005090 -0.009081
3.31826 4.40242 1.09812 0.000409 0.000549 -0.004533
5.23740 4.43927 7.09358 0.002397 -0.000442 0.004411
3.21490 19.14684 7.20931 -0.025212 -0.386004 -0.046806
3.70244 17.36937 6.65248 0.145784 -0.149265 0.198737
6.16701 17.17105 7.76943 -0.036179 -0.247166 0.127594
2.63367 17.23170 4.14887 0.206318 -0.162180 0.083935
4.14608 17.34376 9.32458 -0.011852 -0.084755 0.054242
1.05428 16.99983 6.08326 -0.020164 -0.083877 0.033792
3.16081 20.06749 7.40670 -0.066228 0.388023 0.105817
4.66935 18.04510 5.80506 0.072191 0.143689 -0.378612
-----------------------------------------------------------------------------------
total drift: 0.026507 0.016709 0.042624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7231176505 eV
energy without entropy= -445.7262717835 energy(sigma->0) = -445.72416903
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.923 0.153 1.780
6 0.708 0.932 0.149 1.789
7 0.724 0.940 0.059 1.723
8 0.706 0.915 0.147 1.769
9 0.723 0.945 0.060 1.729
10 0.706 0.916 0.147 1.770
11 0.630 0.956 0.486 2.072
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.924 0.061 1.707
16 0.708 0.924 0.148 1.780
17 0.706 0.925 0.155 1.786
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.770
20 0.724 0.922 0.056 1.702
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.930 0.061 1.713
24 0.723 0.926 0.057 1.706
25 0.722 0.933 0.062 1.717
26 0.709 0.914 0.150 1.773
27 0.708 0.928 0.150 1.786
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.769
30 0.723 0.943 0.060 1.726
31 0.706 0.917 0.147 1.770
32 0.724 0.928 0.057 1.710
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.926 0.061 1.709
36 0.708 0.937 0.151 1.796
37 0.706 0.912 0.152 1.770
38 0.722 0.931 0.058 1.711
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.147 1.768
42 0.627 0.954 0.488 2.069
43 1.239 2.970 0.006 4.215
44 1.248 2.931 0.009 4.187
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.249 2.931 0.010 4.190
49 1.247 2.931 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.935 0.010 4.191
52 1.248 2.931 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.931 0.009 4.188
56 1.237 2.974 0.005 4.217
57 1.247 2.930 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
67 0.136 0.006 0.000 0.143
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 0.007 0.001 0.152
74 0.989 2.059 0.020 3.068
75 1.474 3.750 0.006 5.230
76 1.475 3.747 0.006 5.228
77 1.475 3.748 0.006 5.229
78 1.473 3.754 0.005 5.232
79 1.472 3.750 0.008 5.230
80 1.493 3.638 0.010 5.142
--------------------------------------------------
tot 61.81 110.49 4.99 177.28
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 714.001
User time (sec): 712.262
System time (sec): 1.740
Elapsed time (sec): 714.092
Maximum memory used (kb): 1574876.
Average memory used (kb): N/A
Minor page faults: 166132
Major page faults: 0
Voluntary context switches: 7468