iterations/neb0_image06_iter43_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 17:52:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 3 2.36 24 2.37 13 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.34 25 2.34 12 2.36 18 2.38
3 0.099 0.308 0.192- 1 2.36 22 2.36 4 2.37 10 2.39
4 0.099 0.384 0.319- 2 2.34 23 2.34 9 2.35 3 2.37
5 0.856 0.540 0.437- 51 1.68 27 2.36 6 2.36 18 2.38
6 0.103 0.538 0.308- 44 1.69 26 2.33 5 2.36 9 2.36
7 0.851 0.459 0.066- 9 2.35 30 2.35 13 2.35 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.40
9 0.100 0.459 0.192- 28 2.34 7 2.35 4 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.314 0.655 0.520- 76 1.61 78 1.62 43 1.63 74 1.81
12 0.849 0.308 0.566- 34 2.36 14 2.36 2 2.36 8 2.40
13 0.849 0.384 0.938- 35 2.34 15 2.34 7 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.388 0.814- 13 2.34 33 2.35 14 2.38 20 2.41
16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.37 7 2.38
17 0.106 0.543 0.826- 48 1.70 36 2.32 16 2.37 20 2.42
18 0.851 0.464 0.565- 40 2.35 20 2.35 5 2.38 2 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.467 0.692- 18 2.35 38 2.36 15 2.41 17 2.42
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.064- 24 2.36 3 2.36 33 2.37 39 2.39
23 0.349 0.386 0.443- 4 2.34 25 2.35 32 2.37 38 2.39
24 0.599 0.308 0.192- 22 2.36 1 2.37 25 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.34 23 2.35 30 2.35 24 2.37
26 0.355 0.537 0.428- 43 1.71 6 2.33 27 2.33 38 2.35
27 0.608 0.539 0.308- 52 1.69 26 2.33 5 2.36 30 2.37
28 0.351 0.458 0.069- 9 2.34 30 2.34 36 2.34 33 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.193- 28 2.34 7 2.35 25 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- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 35 2.34 15 2.35 28 2.35 22 2.37
34 0.599 0.308 0.692- 12 2.36 32 2.36 35 2.37 41 2.40
35 0.599 0.386 0.814- 33 2.34 13 2.34 34 2.37 40 2.39
36 0.350 0.536 0.952- 47 1.69 17 2.32 37 2.33 28 2.34
37 0.597 0.538 0.826- 56 1.68 36 2.33 16 2.35 40 2.39
38 0.349 0.465 0.565- 40 2.35 26 2.35 20 2.36 23 2.39
39 0.346 0.229 0.942- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.690- 38 2.35 18 2.35 37 2.39 35 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.40
42 0.602 0.659 0.738- 77 1.59 75 1.61 56 1.64 74 1.82
43 0.358 0.592 0.520- 11 1.63 26 1.71
44 0.111 0.590 0.212- 59 1.02 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.01 10 1.69
47 0.365 0.589 0.046- 62 1.01 36 1.69
48 0.144 0.604 0.766- 63 0.92 17 1.70
49 0.334 0.177 0.041- 71 1.01 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.857 0.592 0.533- 66 0.97 5 1.68
52 0.614 0.592 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.01 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.594 0.743- 42 1.64 37 1.68
57 0.835 0.177 0.041- 64 1.01 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.02
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.01
62 0.264 0.594 0.105- 47 1.01
63 0.051 0.618 0.724- 48 0.92
64 0.933 0.174 0.101- 57 1.01
65 0.184 0.176 0.654- 50 1.01
66 0.938 0.621 0.517- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.01
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.01
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.754 0.658- 79 1.03
74 0.476 0.689 0.613- 80 1.39 11 1.81 42 1.82
75 0.796 0.680 0.715- 42 1.61
76 0.311 0.681 0.385- 11 1.61
77 0.537 0.683 0.865- 42 1.59
78 0.125 0.670 0.574- 11 1.62
79 0.429 0.794 0.667- 73 1.03
80 0.607 0.697 0.527- 74 1.39
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)
0.849196230 0.307654910 0.063878110
0.850090290 0.385142280 0.443510050
0.099139470 0.307507610 0.191809090
0.099226560 0.383628370 0.318736230
0.856055830 0.540315830 0.436923550
0.102953090 0.537748120 0.307510250
0.850762090 0.458948710 0.066180960
0.845333620 0.229701050 0.441899770
0.100176630 0.458740270 0.191812090
0.095171600 0.228960220 0.314148740
0.314423610 0.654875920 0.519837130
0.849401410 0.308012440 0.565942710
0.849495290 0.384118290 0.937761480
0.099454660 0.309046010 0.693017660
0.100180150 0.387583880 0.813928840
0.849656860 0.537948880 0.947825420
0.105549850 0.542842990 0.826209660
0.851029930 0.463725590 0.564620250
0.845288320 0.228956440 0.942334150
0.099768440 0.466843080 0.691515760
0.095542880 0.229950640 0.815325070
0.349175130 0.307701140 0.063910500
0.348746160 0.385950560 0.443243040
0.599112260 0.307704480 0.191825690
0.599826320 0.383882520 0.319294630
0.355220860 0.536865170 0.428186440
0.608272740 0.538621570 0.308349380
0.351237720 0.458365820 0.069168690
0.345264810 0.229618280 0.441654440
0.601869000 0.459361540 0.192951920
0.595375570 0.229263980 0.314253260
0.349001190 0.308271670 0.565418670
0.350051620 0.384354100 0.938619510
0.599070380 0.308414590 0.692493770
0.599327310 0.386257210 0.814042630
0.349752250 0.536269380 0.952256940
0.596604470 0.538414210 0.826067330
0.349408100 0.464600470 0.564855380
0.345569610 0.228923360 0.942459070
0.600214260 0.464376260 0.689536290
0.595329040 0.229643770 0.815012340
0.601706700 0.659085680 0.738130770
0.358409780 0.591833270 0.519601730
0.111218800 0.590225740 0.212085170
0.334646070 0.178105510 0.540507800
0.084268010 0.177122750 0.216252380
0.364586530 0.589126840 0.046139540
0.144355700 0.603596610 0.765747870
0.334402980 0.177272530 0.040821050
0.084618490 0.179168370 0.714472270
0.857321460 0.592303510 0.533436720
0.613634700 0.591572860 0.213955000
0.834366690 0.178243680 0.540815930
0.584621480 0.177531800 0.216145800
0.860604990 0.590455230 0.044157870
0.593570390 0.594293250 0.742597060
0.834534360 0.177301340 0.040647010
0.584536000 0.178656530 0.714795510
0.011942370 0.592981750 0.150317310
0.933498180 0.175296860 0.601354670
0.183170550 0.173884800 0.155747760
0.264220450 0.593648110 0.105366840
0.051175900 0.617807670 0.724054180
0.933404760 0.174002150 0.101143370
0.184012920 0.175782360 0.654260520
0.937730850 0.620980540 0.517450380
0.513399500 0.593495850 0.152905300
0.433736350 0.174916570 0.600995480
0.683507450 0.174248130 0.155667970
0.761627060 0.594073380 0.105143650
0.433290800 0.174080460 0.101315050
0.683775140 0.175483940 0.654381740
0.429006990 0.753563570 0.658482260
0.475751870 0.688512530 0.613375860
0.796311590 0.680339860 0.715035540
0.310868790 0.681430960 0.384780590
0.536642790 0.683363780 0.864984510
0.124772860 0.670396780 0.574288320
0.429101570 0.794112290 0.667305090
0.607365210 0.697024830 0.527258560
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)
0.84919623 0.30765491 0.06387811
0.85009029 0.38514228 0.44351005
0.09913947 0.30750761 0.19180909
0.09922656 0.38362837 0.31873623
0.85605583 0.54031583 0.43692355
0.10295309 0.53774812 0.30751025
0.85076209 0.45894871 0.06618096
0.84533362 0.22970105 0.44189977
0.10017663 0.45874027 0.19181209
0.09517160 0.22896022 0.31414874
0.31442361 0.65487592 0.51983713
0.84940141 0.30801244 0.56594271
0.84949529 0.38411829 0.93776148
0.09945466 0.30904601 0.69301766
0.10018015 0.38758388 0.81392884
0.84965686 0.53794888 0.94782542
0.10554985 0.54284299 0.82620966
0.85102993 0.46372559 0.56462025
0.84528832 0.22895644 0.94233415
0.09976844 0.46684308 0.69151576
0.09554288 0.22995064 0.81532507
0.34917513 0.30770114 0.06391050
0.34874616 0.38595056 0.44324304
0.59911226 0.30770448 0.19182569
0.59982632 0.38388252 0.31929463
0.35522086 0.53686517 0.42818644
0.60827274 0.53862157 0.30834938
0.35123772 0.45836582 0.06916869
0.34526481 0.22961828 0.44165444
0.60186900 0.45936154 0.19295192
0.59537557 0.22926398 0.31425326
0.34900119 0.30827167 0.56541867
0.35005162 0.38435410 0.93861951
0.59907038 0.30841459 0.69249377
0.59932731 0.38625721 0.81404263
0.34975225 0.53626938 0.95225694
0.59660447 0.53841421 0.82606733
0.34940810 0.46460047 0.56485538
0.34556961 0.22892336 0.94245907
0.60021426 0.46437626 0.68953629
0.59532904 0.22964377 0.81501234
0.60170670 0.65908568 0.73813077
0.35840978 0.59183327 0.51960173
0.11121880 0.59022574 0.21208517
0.33464607 0.17810551 0.54050780
0.08426801 0.17712275 0.21625238
0.36458653 0.58912684 0.04613954
0.14435570 0.60359661 0.76574787
0.33440298 0.17727253 0.04082105
0.08461849 0.17916837 0.71447227
0.85732146 0.59230351 0.53343672
0.61363470 0.59157286 0.21395500
0.83436669 0.17824368 0.54081593
0.58462148 0.17753180 0.21614580
0.86060499 0.59045523 0.04415787
0.59357039 0.59429325 0.74259706
0.83453436 0.17730134 0.04064701
0.58453600 0.17865653 0.71479551
0.01194237 0.59298175 0.15031731
0.93349818 0.17529686 0.60135467
0.18317055 0.17388480 0.15574776
0.26422045 0.59364811 0.10536684
0.05117590 0.61780767 0.72405418
0.93340476 0.17400215 0.10114337
0.18401292 0.17578236 0.65426052
0.93773085 0.62098054 0.51745038
0.51339950 0.59349585 0.15290530
0.43373635 0.17491657 0.60099548
0.68350745 0.17424813 0.15566797
0.76162706 0.59407338 0.10514365
0.43329080 0.17408046 0.10131505
0.68377514 0.17548394 0.65438174
0.42900699 0.75356357 0.65848226
0.47575187 0.68851253 0.61337586
0.79631159 0.68033986 0.71503554
0.31086879 0.68143096 0.38478059
0.53664279 0.68336378 0.86498451
0.12477286 0.67039678 0.57428832
0.42910157 0.79411229 0.66730509
0.60736521 0.69702483 0.52725856
position of ions in cartesian coordinates (Angst):
6.50747563 7.79172978 0.69226369
6.51432690 9.75419041 4.80643372
0.75971567 7.78799923 2.07868498
0.76038305 9.71584882 3.45422740
6.56004143 13.68414677 4.73505411
0.78893982 13.61911644 3.33256853
6.51947497 11.62342682 0.71722027
6.47787606 5.81745473 4.78898270
0.76766353 11.61814783 2.07871749
0.72930949 5.79869232 3.40451157
2.40945957 16.58551853 5.63361014
6.50904794 7.80078466 6.13326829
6.50976736 9.72825664 10.16276498
0.76213101 7.82696106 7.51041257
0.76769051 9.81602686 8.82075846
6.51100548 13.62420092 10.27183051
0.80883906 13.74815013 8.95384890
6.52152746 11.74440704 6.11893645
6.47752892 5.79859659 10.21232019
0.76453553 11.82336121 7.49413609
0.73215464 5.82377590 8.83588977
2.67576394 7.79290061 0.69261471
2.67247670 9.77466107 4.80354007
4.59105716 7.79298520 2.07886488
4.59652907 9.72228548 3.46027892
2.72209297 13.59675467 4.64036778
4.66125483 13.64123761 3.34166240
2.69156977 11.60866443 0.74959908
2.64579877 5.81535848 4.78632400
4.61218233 11.63388223 2.09107012
4.56242253 5.80638541 3.40564428
2.67443102 7.80734997 6.12758914
2.68248057 9.73422881 10.17206367
4.59073623 7.81096959 7.50473503
4.59270511 9.78242735 8.82199163
2.68018647 13.58166557 10.31985605
4.57183971 13.63598597 8.95230643
2.67754921 11.76656442 6.12148462
2.64813448 5.79775880 10.21367398
4.59950190 11.76088604 7.47268405
4.56206597 5.81600405 8.83250063
4.61093861 16.69213575 7.99931507
2.74652999 14.98888776 5.63105904
0.85228079 14.94817514 2.29842213
2.56442630 4.51073577 5.85762356
0.64575419 4.48584619 2.34358327
2.79386304 14.92034418 0.50002619
1.10621216 15.28680846 8.29860876
2.56256348 4.48963955 0.44238833
0.64843995 4.53765397 7.74292175
6.56974008 15.00079715 5.78099243
4.70234407 14.98229257 2.31868596
6.39383538 4.51423509 5.86096285
4.48001286 4.49620587 2.34242823
6.59490210 14.95398725 0.47855032
4.54858926 15.05118971 8.04771741
6.39512025 4.49036920 0.44050222
4.47935782 4.52469101 7.74642479
0.09151558 15.01797440 1.62902777
7.15348990 4.43960334 6.51703691
1.40365424 4.40384122 1.68787897
2.02474773 15.03485076 1.14188784
0.39216604 15.64672061 7.84676340
7.15277402 4.40681325 1.09611700
1.41010941 4.45189921 7.09039136
7.18592528 15.72707735 5.60774431
3.93423171 15.03099460 1.65707449
3.32376502 4.42997204 6.51314428
5.23778594 4.41304299 1.68701426
5.83642432 15.04562124 1.13946907
3.32035073 4.40879655 1.09797754
5.23983728 4.44434136 7.09170506
3.28752347 19.08490169 7.13614346
3.64573415 17.43740604 6.64731367
6.10221535 17.23042336 7.74902606
2.38221862 17.25805678 4.16996730
4.11234736 17.30700777 9.37406203
0.95614690 16.97860293 6.22371184
3.28824824 20.11184668 7.23175876
4.65430034 17.65299025 5.71403810
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2357
Maximum index for augmentation-charges 4217 (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) : 0.2097861E+04 (-0.1160112E+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 = 23367.12711571
-Hartree energ DENC = -37549.45866912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24384827
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02434784
eigenvalues EBANDS = -530.11422366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.86107625 eV
energy without entropy = 2097.88542409 energy(sigma->0) = 2097.86919220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2234931E+04 (-0.2146238E+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 = 23367.12711571
-Hartree energ DENC = -37549.45866912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24384827
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00684478
eigenvalues EBANDS = -2765.07670421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.07021168 eV
energy without entropy = -137.07705646 energy(sigma->0) = -137.07249327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3247131E+03 (-0.3214370E+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 = 23367.12711571
-Hartree energ DENC = -37549.45866912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24384827
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348792
eigenvalues EBANDS = -3089.78640350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.78326782 eV
energy without entropy = -461.78675574 energy(sigma->0) = -461.78443046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1258226E+02 (-0.1253307E+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 = 23367.12711571
-Hartree energ DENC = -37549.45866912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24384827
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00372760
eigenvalues EBANDS = -3102.36889987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.36552451 eV
energy without entropy = -474.36925211 energy(sigma->0) = -474.36676704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.4838287E+00 (-0.4832869E+00)
number of electron 326.0000143 magnetization
augmentation part 11.8239926 magnetization
Broyden mixing:
rms(total) = 0.41772E+01 rms(broyden)= 0.41731E+01
rms(prec ) = 0.43334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -37549.45866912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24384827
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00373876
eigenvalues EBANDS = -3102.85273977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.84935326 eV
energy without entropy = -474.85309201 energy(sigma->0) = -474.85059951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2932369E+02 (-0.1267250E+02)
number of electron 326.0000128 magnetization
augmentation part 9.4512911 magnetization
Broyden mixing:
rms(total) = 0.24692E+01 rms(broyden)= 0.24683E+01
rms(prec ) = 0.24960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -37939.27162042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12421242
PAW double counting = 19798.60247334 -19129.12240511
entropy T*S EENTRO = 0.00459616
eigenvalues EBANDS = -2702.87191193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52566562 eV
energy without entropy = -445.53026178 energy(sigma->0) = -445.52719767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1821699E+00 (-0.1610159E+01)
number of electron 326.0000126 magnetization
augmentation part 8.8986115 magnetization
Broyden mixing:
rms(total) = 0.10502E+01 rms(broyden)= 0.10500E+01
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.1921 1.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38003.40139477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79696587
PAW double counting = 27949.44710580 -27279.91407392
entropy T*S EENTRO = 0.00361378
eigenvalues EBANDS = -2644.64904224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70783556 eV
energy without entropy = -445.71144933 energy(sigma->0) = -445.70904015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5113733E+00 (-0.1879345E+00)
number of electron 326.0000128 magnetization
augmentation part 9.1312264 magnetization
Broyden mixing:
rms(total) = 0.44960E+00 rms(broyden)= 0.44955E+00
rms(prec ) = 0.46343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
1.0361 1.0361 2.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38015.87079467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.66282359
PAW double counting = 31205.81796971 -30536.01889728
entropy T*S EENTRO = 0.00336867
eigenvalues EBANDS = -2633.79992217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19646224 eV
energy without entropy = -445.19983090 energy(sigma->0) = -445.19758513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5722064E-01 (-0.5293638E-01)
number of electron 326.0000128 magnetization
augmentation part 9.1823055 magnetization
Broyden mixing:
rms(total) = 0.84937E-01 rms(broyden)= 0.84913E-01
rms(prec ) = 0.90510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
2.5167 1.0907 1.0907 1.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38062.06816277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88647632
PAW double counting = 34230.76181616 -33561.19151987
entropy T*S EENTRO = 0.00340579
eigenvalues EBANDS = -2591.54024715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13924160 eV
energy without entropy = -445.14264739 energy(sigma->0) = -445.14037686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9750071E-02 (-0.1379387E-01)
number of electron 326.0000127 magnetization
augmentation part 9.1363837 magnetization
Broyden mixing:
rms(total) = 0.51554E-01 rms(broyden)= 0.51503E-01
rms(prec ) = 0.55466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
2.4226 1.6400 0.9823 1.0597 1.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38072.20122665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63808076
PAW double counting = 34632.14246950 -33962.51369940
entropy T*S EENTRO = 0.00339324
eigenvalues EBANDS = -2582.22699905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14899167 eV
energy without entropy = -445.15238491 energy(sigma->0) = -445.15012275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3110513E-02 (-0.1780912E-02)
number of electron 326.0000127 magnetization
augmentation part 9.1519042 magnetization
Broyden mixing:
rms(total) = 0.18722E-01 rms(broyden)= 0.18711E-01
rms(prec ) = 0.23066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.5574 1.9670 1.2011 0.9489 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38070.21555154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48345122
PAW double counting = 34479.22314068 -33809.48231788
entropy T*S EENTRO = 0.00337321
eigenvalues EBANDS = -2584.17318779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15210218 eV
energy without entropy = -445.15547539 energy(sigma->0) = -445.15322659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3293444E-02 (-0.7700807E-03)
number of electron 326.0000127 magnetization
augmentation part 9.1559605 magnetization
Broyden mixing:
rms(total) = 0.12118E-01 rms(broyden)= 0.12110E-01
rms(prec ) = 0.15582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
2.6771 2.3365 1.0228 1.0228 0.8832 1.0402 1.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38072.27917831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64025435
PAW double counting = 34468.42542088 -33798.67789410
entropy T*S EENTRO = 0.00336879
eigenvalues EBANDS = -2582.27635715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15539563 eV
energy without entropy = -445.15876441 energy(sigma->0) = -445.15651856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1707207E-02 (-0.1630000E-03)
number of electron 326.0000127 magnetization
augmentation part 9.1528404 magnetization
Broyden mixing:
rms(total) = 0.59745E-02 rms(broyden)= 0.59704E-02
rms(prec ) = 0.93734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
2.7167 2.2278 1.3806 0.9724 1.0896 1.0896 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38073.24683502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71305995
PAW double counting = 34461.20019765 -33791.44110643
entropy T*S EENTRO = 0.00336453
eigenvalues EBANDS = -2581.39477342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15710284 eV
energy without entropy = -445.16046736 energy(sigma->0) = -445.15822434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2176168E-02 (-0.1101403E-03)
number of electron 326.0000127 magnetization
augmentation part 9.1517179 magnetization
Broyden mixing:
rms(total) = 0.55693E-02 rms(broyden)= 0.55659E-02
rms(prec ) = 0.78574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
2.9772 2.1967 2.1967 0.9944 0.8787 1.0606 1.0606 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38073.44051680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74637616
PAW double counting = 34456.03288584 -33786.28112735
entropy T*S EENTRO = 0.00336373
eigenvalues EBANDS = -2581.22925051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15927900 eV
energy without entropy = -445.16264273 energy(sigma->0) = -445.16040025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2475626E-02 (-0.5094302E-04)
number of electron 326.0000127 magnetization
augmentation part 9.1512063 magnetization
Broyden mixing:
rms(total) = 0.36718E-02 rms(broyden)= 0.36706E-02
rms(prec ) = 0.50314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
3.4227 2.4744 2.4744 1.0428 1.0428 1.2287 1.0502 1.0502 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38073.44093601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77329479
PAW double counting = 34441.60716229 -33771.86477258
entropy T*S EENTRO = 0.00336180
eigenvalues EBANDS = -2581.24885484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16175463 eV
energy without entropy = -445.16511642 energy(sigma->0) = -445.16287523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1925636E-02 (-0.6987379E-04)
number of electron 326.0000127 magnetization
augmentation part 9.1539287 magnetization
Broyden mixing:
rms(total) = 0.30884E-02 rms(broyden)= 0.30846E-02
rms(prec ) = 0.36647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
3.9877 2.4429 2.4429 1.1935 1.1935 1.0435 0.8888 0.9985 0.9985 0.9788
0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38072.75338202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75510860
PAW double counting = 34431.01637980 -33761.27346683
entropy T*S EENTRO = 0.00336060
eigenvalues EBANDS = -2581.92067033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16368027 eV
energy without entropy = -445.16704086 energy(sigma->0) = -445.16480046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.7070034E-03 (-0.1849074E-04)
number of electron 326.0000127 magnetization
augmentation part 9.1539237 magnetization
Broyden mixing:
rms(total) = 0.21077E-02 rms(broyden)= 0.21067E-02
rms(prec ) = 0.24832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
4.4067 2.6215 2.0045 2.0045 1.0374 1.0374 1.0858 1.0858 0.9306 0.9306
0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38072.53981269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75946914
PAW double counting = 34438.54746473 -33768.80398915
entropy T*S EENTRO = 0.00336114
eigenvalues EBANDS = -2582.13987035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16438727 eV
energy without entropy = -445.16774841 energy(sigma->0) = -445.16550765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4551519E-03 (-0.9386097E-05)
number of electron 326.0000127 magnetization
augmentation part 9.1538123 magnetization
Broyden mixing:
rms(total) = 0.12566E-02 rms(broyden)= 0.12555E-02
rms(prec ) = 0.15220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
5.9065 2.7453 2.1876 2.1876 0.9674 0.9674 1.2613 1.0246 1.0246 1.0716
1.0716 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38072.16073645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75214003
PAW double counting = 34445.13703555 -33775.38984041
entropy T*S EENTRO = 0.00336130
eigenvalues EBANDS = -2582.51579237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16484242 eV
energy without entropy = -445.16820372 energy(sigma->0) = -445.16596285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2611047E-03 (-0.3812226E-05)
number of electron 326.0000127 magnetization
augmentation part 9.1535000 magnetization
Broyden mixing:
rms(total) = 0.77051E-03 rms(broyden)= 0.77008E-03
rms(prec ) = 0.92741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7527
6.7318 3.0054 2.4748 2.1577 1.0500 1.0500 1.0582 1.0582 1.2104 1.0686
1.0686 0.8951 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38071.91126892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75228383
PAW double counting = 34449.24493398 -33779.49898874
entropy T*S EENTRO = 0.00336147
eigenvalues EBANDS = -2582.76441506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16510353 eV
energy without entropy = -445.16846499 energy(sigma->0) = -445.16622401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1103066E-03 (-0.2642684E-05)
number of electron 326.0000127 magnetization
augmentation part 9.1533468 magnetization
Broyden mixing:
rms(total) = 0.50935E-03 rms(broyden)= 0.50852E-03
rms(prec ) = 0.60018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
6.9060 3.0346 2.4587 2.1629 1.1329 1.1329 0.9561 0.9561 1.0671 1.0671
1.0941 0.9572 0.9572 0.8587 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38071.69969805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74968339
PAW double counting = 34449.86387253 -33780.11848386
entropy T*S EENTRO = 0.00336147
eigenvalues EBANDS = -2582.97293922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16521383 eV
energy without entropy = -445.16857530 energy(sigma->0) = -445.16633432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3278231E-04 (-0.1096740E-05)
number of electron 326.0000127 magnetization
augmentation part 9.1533136 magnetization
Broyden mixing:
rms(total) = 0.57878E-03 rms(broyden)= 0.57853E-03
rms(prec ) = 0.64532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7389
7.2455 3.1221 2.3464 2.3464 1.4685 1.4685 1.0522 1.0522 1.0032 1.0032
1.0303 1.0303 1.0370 0.8984 0.8984 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38071.61606099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74821316
PAW double counting = 34448.55331290 -33778.80779250
entropy T*S EENTRO = 0.00336146
eigenvalues EBANDS = -2583.05527056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16524661 eV
energy without entropy = -445.16860808 energy(sigma->0) = -445.16636710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4389466E-04 (-0.6364050E-06)
number of electron 326.0000127 magnetization
augmentation part 9.1534514 magnetization
Broyden mixing:
rms(total) = 0.32665E-03 rms(broyden)= 0.32648E-03
rms(prec ) = 0.37568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
7.5224 3.4115 2.6643 2.4081 2.1933 1.0559 1.0559 0.9255 0.9255 1.0219
1.0219 1.1441 1.0412 1.0412 0.9429 0.8777 0.8156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38071.48161451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74656319
PAW double counting = 34447.57175196 -33777.82512275
entropy T*S EENTRO = 0.00336145
eigenvalues EBANDS = -2583.18921977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16529051 eV
energy without entropy = -445.16865196 energy(sigma->0) = -445.16641099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2902924E-04 (-0.4371528E-06)
number of electron 326.0000127 magnetization
augmentation part 9.1533830 magnetization
Broyden mixing:
rms(total) = 0.29663E-03 rms(broyden)= 0.29649E-03
rms(prec ) = 0.32184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
7.8047 3.7676 2.7324 2.2821 2.2821 1.0495 1.0495 1.0390 1.0390 1.0389
1.0389 1.0530 1.0530 1.1434 0.9647 0.9647 0.7977 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38071.39806187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74751160
PAW double counting = 34447.43438494 -33777.68784553
entropy T*S EENTRO = 0.00336141
eigenvalues EBANDS = -2583.27366001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16531954 eV
energy without entropy = -445.16868095 energy(sigma->0) = -445.16644001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.7953124E-05 (-0.1508502E-06)
number of electron 326.0000127 magnetization
augmentation part 9.1533830 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23367.12711571
-Hartree energ DENC = -38071.36820129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74784784
PAW double counting = 34447.78207600 -33778.03589930
entropy T*S EENTRO = 0.00336138
eigenvalues EBANDS = -2583.30350205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16532749 eV
energy without entropy = -445.16868887 energy(sigma->0) = -445.16644795
--------------------------------------------------------------------------------------------------------
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 -89.3491 2 -89.3892 3 -89.3459 4 -89.3611 5 -89.7143
6 -89.6691 7 -89.2584 8 -89.6920 9 -89.2590 10 -89.6878
11 -91.6917 12 -89.3035 13 -89.3661 14 -89.3222 15 -89.4411
16 -89.6377 17 -89.6659 18 -89.3995 19 -89.6818 20 -89.4432
21 -89.6944 22 -89.3418 23 -89.4038 24 -89.3501 25 -89.3713
26 -89.8600 27 -89.6510 28 -89.2262 29 -89.6946 30 -89.2612
31 -89.6856 32 -89.3083 33 -89.3708 34 -89.3104 35 -89.4148
36 -89.5428 37 -89.8129 38 -89.4316 39 -89.6803 40 -89.4406
41 -89.6883 42 -91.4555 43 -76.9882 44 -76.5633 45 -76.4962
46 -76.5015 47 -76.4913 48 -76.4662 49 -76.5009 50 -76.5027
51 -76.5370 52 -76.5361 53 -76.4911 54 -76.5011 55 -76.5283
56 -76.7921 57 -76.5022 58 -76.4909 59 -39.7160 60 -39.7958
61 -39.8275 62 -39.7513 63 -41.2832 64 -39.8288 65 -39.7985
66 -40.7229 67 -39.6826 68 -39.8011 69 -39.8288 70 -39.7399
71 -39.8295 72 -39.7912 73 -38.3018 74 -71.1311 75 -81.4142
76 -81.4196 77 -81.3372 78 -81.9623 79 -78.6372 80 -82.1222
E-fermi : -0.1727 XC(G=0): -5.5295 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1037 2.00000
2 -26.1936 2.00000
3 -25.7849 2.00000
4 -25.4299 2.00000
5 -25.3041 2.00000
6 -22.6448 2.00000
7 -21.3206 2.00000
8 -21.2253 2.00000
9 -21.1823 2.00000
10 -21.0404 2.00000
11 -20.9332 2.00000
12 -20.8521 2.00000
13 -20.7531 2.00000
14 -20.7290 2.00000
15 -20.7182 2.00000
16 -20.6991 2.00000
17 -20.6983 2.00000
18 -20.6921 2.00000
19 -20.6879 2.00000
20 -20.2611 2.00000
21 -20.1984 2.00000
22 -20.1943 2.00000
23 -16.1780 2.00000
24 -11.9307 2.00000
25 -11.3135 2.00000
26 -11.0666 2.00000
27 -10.8655 2.00000
28 -10.7847 2.00000
29 -10.6371 2.00000
30 -10.4146 2.00000
31 -10.3502 2.00000
32 -10.2549 2.00000
33 -10.1281 2.00000
34 -9.9390 2.00000
35 -9.9213 2.00000
36 -9.7866 2.00000
37 -9.7726 2.00000
38 -9.7149 2.00000
39 -9.6605 2.00000
40 -9.6534 2.00000
41 -9.5625 2.00000
42 -9.4247 2.00000
43 -9.2206 2.00000
44 -9.2085 2.00000
45 -9.1581 2.00000
46 -9.1145 2.00000
47 -8.9851 2.00000
48 -8.9439 2.00000
49 -8.8946 2.00000
50 -8.7082 2.00000
51 -8.6829 2.00000
52 -8.6591 2.00000
53 -8.3977 2.00000
54 -8.3728 2.00000
55 -8.2578 2.00000
56 -8.1831 2.00000
57 -8.1553 2.00000
58 -8.0020 2.00000
59 -7.8605 2.00000
60 -7.7960 2.00000
61 -7.7221 2.00000
62 -7.5400 2.00000
63 -7.4620 2.00000
64 -7.4545 2.00000
65 -7.3947 2.00000
66 -7.3437 2.00000
67 -7.2264 2.00000
68 -7.1829 2.00000
69 -7.1473 2.00000
70 -6.8512 2.00000
71 -6.7676 2.00000
72 -6.6705 2.00000
73 -6.6380 2.00000
74 -6.5905 2.00000
75 -6.5051 2.00000
76 -6.4443 2.00000
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203 4.2131 -0.00000
204 4.2237 -0.00000
--------------------------------------------------------------------------------------------------------
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
19.135 26.700 0.002 0.001 0.000 0.003 0.002 0.000
26.700 37.262 0.002 0.001 0.000 0.004 0.003 0.000
0.002 0.002 4.287 -0.000 -0.000 7.993 -0.001 -0.000
0.001 0.001 -0.000 4.287 -0.000 -0.001 7.994 -0.000
0.000 0.000 -0.000 -0.000 4.287 -0.000 -0.000 7.993
0.003 0.004 7.993 -0.001 -0.000 14.915 -0.001 -0.000
0.002 0.003 -0.001 7.994 -0.000 -0.001 14.915 -0.000
0.000 0.000 -0.000 -0.000 7.993 -0.000 -0.000 14.915
total augmentation occupancy for first ion, spin component: 1
5.548 -2.072 -0.009 0.055 -0.005 0.007 -0.017 0.002
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-0.009 -0.013 2.944 0.010 0.006 -0.657 0.002 -0.002
0.055 -0.043 0.010 2.896 0.007 0.002 -0.650 -0.002
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-0.017 0.011 0.002 -0.650 -0.002 -0.001 0.154 0.001
0.002 -0.001 -0.002 -0.002 -0.653 0.001 0.001 0.154
------------------------ 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 29654.71987-35091.17122 28803.51288 61.31879 -32.70675 -55.93251
Hartree 34001.05330-28725.67242 32795.81371 8.79222 6.64816 16.28035
E(xc) -1328.46713 -1329.35433 -1327.07786 0.28770 -0.03022 -0.24690
Local -67905.74926 59538.28329-65823.58107 -66.50321 16.29098 19.39280
n-local 907.72606 901.22675 905.41815 -0.37075 -1.99315 -0.92789
augment -26.03432 -19.10955 -23.53527 -0.42507 0.80041 2.94692
Kinetic 4556.40512 4553.44467 4505.63235 -3.97844 9.28123 16.37687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2102885 -27.7961558 -19.2604338 -0.8787672 -1.7093299 -2.1103620
in kB 3.2072175 -21.1739217 -14.6717740 -0.6694072 -1.3020943 -1.6075835
external PRESSURE = -10.8794927 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)
-----------------------------------------------------------------------------------
6.50748 7.79173 0.69226 0.001332 0.012540 -0.138744
6.51433 9.75419 4.80643 -0.033151 0.028956 0.161917
0.75972 7.78800 2.07868 0.010165 0.016555 0.146378
0.76038 9.71585 3.45423 -0.001318 0.003933 -0.137499
6.56004 13.68415 4.73505 0.006736 -0.013517 0.089688
0.78894 13.61912 3.33257 -0.120838 -0.177162 -0.054906
6.51947 11.62343 0.71722 -0.017823 0.001242 -0.195969
6.47788 5.81745 4.78898 0.004560 0.033776 0.043322
0.76766 11.61815 2.07872 -0.072797 -0.040766 0.125368
0.72931 5.79869 3.40451 0.005954 0.038023 -0.034639
2.40946 16.58552 5.63361 0.400663 0.186543 0.072438
6.50905 7.80078 6.13327 0.014823 0.006984 -0.139554
6.50977 9.72826 10.16276 0.043420 0.049591 0.176865
0.76213 7.82696 7.51041 0.009259 0.033778 0.165432
0.76769 9.81603 8.82076 -0.004243 -0.018175 -0.222706
6.51101 13.62420 10.27183 0.213163 0.025365 0.039219
0.80884 13.74815 8.95385 0.032972 0.206519 -0.112351
6.52153 11.74441 6.11894 0.005725 -0.041303 -0.242742
6.47753 5.79860 10.21232 0.010130 0.031246 0.037586
0.76454 11.82336 7.49414 0.017333 -0.025188 0.253505
0.73215 5.82378 8.83589 0.005739 0.060299 -0.065080
2.67576 7.79290 0.69261 -0.008868 -0.008902 -0.143330
2.67248 9.77466 4.80354 0.048069 -0.050181 0.191292
4.59106 7.79299 2.07886 0.003544 0.058276 0.154690
4.59653 9.72229 3.46028 -0.000037 0.015249 -0.133368
2.72209 13.59675 4.64037 -0.009038 0.430240 0.303828
4.66125 13.64124 3.34166 0.082860 -0.060421 0.000647
2.69157 11.60866 0.74960 0.016336 -0.037914 -0.133461
2.64580 5.81536 4.78632 -0.000203 0.059067 0.060517
4.61218 11.63388 2.09107 0.103304 -0.039674 0.071915
4.56242 5.80639 3.40564 -0.003752 0.030335 -0.030504
2.67443 7.80735 6.12759 -0.004312 0.006978 -0.172377
2.68248 9.73423 10.17206 -0.032540 -0.022589 0.172148
4.59074 7.81097 7.50474 -0.015142 0.008256 0.156904
4.59271 9.78243 8.82199 0.006169 0.015864 -0.255628
2.68019 13.58167 10.31986 0.097327 -0.094128 0.107501
4.57184 13.63599 8.95231 0.111743 0.085493 -0.204001
2.67755 11.76656 6.12148 -0.026914 -0.334906 -0.165555
2.64813 5.79776 10.21367 -0.005688 0.034816 0.043572
4.59950 11.76089 7.47268 0.003990 -0.068635 0.328535
4.56207 5.81600 8.83250 0.001964 0.040434 -0.055531
4.61094 16.69214 7.99932 -0.111491 -0.660116 -0.126398
2.74653 14.98889 5.63106 -0.523491 0.894877 -0.371273
0.85228 14.94818 2.29842 -0.094630 0.046633 -0.118899
2.56443 4.51074 5.85762 0.035143 0.017815 0.036988
0.64575 4.48585 2.34358 0.032558 0.012689 -0.037280
2.79386 14.92034 0.50003 0.016653 0.047494 0.132320
1.10621 15.28681 8.29861 2.187458 -2.112372 1.755298
2.56256 4.48964 0.44239 0.029728 0.004140 0.036145
0.64844 4.53765 7.74292 0.030652 0.011452 -0.030050
6.56974 15.00080 5.78099 -0.176088 -0.383856 -0.020605
4.70234 14.98229 2.31869 -0.092203 -0.068852 -0.053063
6.39384 4.51424 5.86096 0.034257 0.000573 0.036490
4.48001 4.49621 2.34243 0.031591 -0.004360 -0.039988
6.59490 14.95399 0.47855 -0.032047 -0.028063 0.013828
4.54859 15.05119 8.04772 0.049477 1.232352 -0.053816
6.39512 4.49037 0.44050 0.026620 -0.001539 0.039723
4.47936 4.52469 7.74642 0.034422 -0.004377 -0.035530
0.09152 15.01797 1.62903 0.069098 0.035443 0.078625
7.15349 4.43960 6.51704 -0.028993 -0.003781 -0.025434
1.40365 4.40384 1.68788 -0.029614 -0.000668 0.028600
2.02475 15.03485 1.14189 -0.000413 0.032399 -0.002828
0.39217 15.64672 7.84676 -2.599655 1.563389 -1.649866
7.15277 4.40681 1.09612 -0.026629 -0.001079 -0.025812
1.41011 4.45190 7.09039 -0.027621 0.003871 0.029187
7.18593 15.72708 5.60774 0.091750 0.350040 -0.088246
3.93423 15.03099 1.65707 0.059001 0.061540 0.022868
3.32377 4.42997 6.51314 -0.032355 0.006931 -0.029684
5.23779 4.41304 1.68701 -0.026058 -0.003958 0.022834
5.83642 15.04562 1.13947 0.005511 0.032715 -0.001279
3.32035 4.40880 1.09798 -0.024163 -0.002955 -0.022810
5.23984 4.44434 7.09171 -0.028999 -0.001960 0.029903
3.28752 19.08490 7.13614 0.060844 2.311047 0.044307
3.64573 17.43741 6.64731 -1.599378 -1.046440 1.713725
6.10222 17.23042 7.74903 -0.373903 -0.333932 0.245557
2.38222 17.25806 4.16997 0.237454 -0.466803 0.737461
4.11235 17.30701 9.37406 -0.130510 -0.017025 -0.063382
0.95615 16.97860 6.22371 0.349133 -0.302173 -0.204256
3.28825 20.11185 7.23176 -0.063376 -2.395516 -0.147701
4.65430 17.65299 5.71404 1.739653 0.687532 -2.120983
-----------------------------------------------------------------------------------
total drift: 0.041700 0.051642 0.018583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1653274914 eV
energy without entropy= -445.1686888736 energy(sigma->0) = -445.16644795
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.927 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.708
4 0.722 0.936 0.063 1.721
5 0.705 0.920 0.153 1.778
6 0.707 0.935 0.153 1.795
7 0.724 0.941 0.060 1.724
8 0.706 0.915 0.147 1.768
9 0.723 0.947 0.061 1.731
10 0.706 0.916 0.147 1.770
11 0.625 0.910 0.442 1.977
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.063 1.718
14 0.724 0.924 0.057 1.705
15 0.723 0.919 0.060 1.701
16 0.709 0.923 0.147 1.779
17 0.707 0.914 0.145 1.766
18 0.722 0.930 0.058 1.710
19 0.706 0.917 0.148 1.771
20 0.724 0.918 0.056 1.697
21 0.706 0.914 0.147 1.767
22 0.723 0.927 0.057 1.708
23 0.722 0.926 0.061 1.709
24 0.723 0.926 0.057 1.707
25 0.722 0.932 0.062 1.716
26 0.711 0.915 0.143 1.769
27 0.708 0.931 0.151 1.791
28 0.723 0.952 0.062 1.737
29 0.706 0.914 0.147 1.767
30 0.723 0.944 0.060 1.728
31 0.706 0.917 0.148 1.771
32 0.724 0.927 0.057 1.708
33 0.722 0.935 0.063 1.719
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.709 0.944 0.153 1.805
37 0.707 0.913 0.153 1.773
38 0.722 0.934 0.059 1.715
39 0.706 0.917 0.148 1.771
40 0.722 0.927 0.057 1.706
41 0.706 0.915 0.148 1.769
42 0.623 0.918 0.453 1.994
43 1.242 2.940 0.006 4.188
44 1.247 2.931 0.009 4.188
45 1.247 2.930 0.009 4.186
46 1.247 2.930 0.009 4.186
47 1.247 2.935 0.009 4.192
48 1.252 2.951 0.012 4.216
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.187
51 1.247 2.937 0.010 4.194
52 1.248 2.929 0.009 4.187
53 1.247 2.930 0.009 4.187
54 1.247 2.930 0.009 4.187
55 1.248 2.931 0.009 4.188
56 1.236 2.955 0.005 4.196
57 1.247 2.930 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.136 0.006 0.000 0.142
60 0.138 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 0.171 0.008 0.001 0.179
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.144
66 0.153 0.006 0.000 0.159
67 0.136 0.006 0.000 0.142
68 0.138 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.144
73 0.121 0.005 0.000 0.126
74 0.997 2.041 0.026 3.064
75 1.475 3.745 0.006 5.226
76 1.476 3.736 0.006 5.218
77 1.476 3.746 0.006 5.228
78 1.475 3.747 0.005 5.227
79 1.473 3.714 0.006 5.193
80 1.490 3.672 0.013 5.176
--------------------------------------------------
tot 61.82 110.34 4.91 177.07
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 695.596
User time (sec): 694.016
System time (sec): 1.580
Elapsed time (sec): 695.628
Maximum memory used (kb): 1569316.
Average memory used (kb): N/A
Minor page faults: 156710
Major page faults: 0
Voluntary context switches: 7557