iterations/neb0_image05_iter58_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 21:10:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 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 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.332 0.655 0.516- 43 1.59 76 1.59 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.38
16 0.852 0.539 0.946- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.106 0.541 0.826- 48 1.68 36 2.34 16 2.34 20 2.40
18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.466 0.693- 38 2.36 18 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 0.353 0.537 0.431- 43 1.69 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 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 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 0.564- 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 0.352 0.536 0.952- 47 1.69 17 2.34 37 2.34 28 2.34
37 0.598 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 23 2.36 20 2.36 40 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 0.692- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.607 0.658 0.736- 77 1.59 56 1.60 75 1.61 74 1.78
43 0.347 0.592 0.518- 11 1.59 26 1.69
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 1.01 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.136 0.600 0.757- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.01 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.529- 66 0.97 5 1.68
52 0.613 0.591 0.214- 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 1.01 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.590 0.595 0.741- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.01 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.01
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.01
65 0.184 0.175 0.654- 50 1.01
66 0.938 0.621 0.516- 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 1.01
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.01
72 0.684 0.175 0.655- 58 1.01
73 0.416 0.757 0.668- 79 0.93
74 0.486 0.686 0.612- 80 1.43 11 1.77 42 1.78
75 0.805 0.678 0.717- 42 1.61
76 0.346 0.681 0.383- 11 1.59
77 0.539 0.686 0.859- 42 1.59
78 0.139 0.671 0.561- 11 1.61
79 0.410 0.793 0.685- 73 0.93
80 0.614 0.711 0.537- 74 1.43
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848786000 0.307508630 0.063466390
0.849398070 0.385208010 0.444284360
0.098737950 0.307358550 0.192670270
0.098669870 0.383594950 0.318107380
0.854970950 0.539916210 0.436535280
0.101422810 0.536940900 0.307480250
0.850205120 0.459363700 0.063381830
0.845151280 0.229612460 0.442002870
0.098470550 0.458591430 0.191414610
0.095041150 0.228878440 0.314171210
0.331524200 0.654696430 0.516004110
0.849219480 0.307907210 0.565116580
0.849528820 0.384029610 0.938348380
0.099367140 0.308776140 0.693546070
0.099608350 0.386960790 0.812681980
0.851692710 0.538540830 0.946365030
0.105663050 0.541252970 0.826305360
0.850442440 0.463560890 0.563954630
0.845083260 0.228853330 0.942474480
0.099017190 0.465666240 0.693185090
0.095311310 0.229823610 0.815040580
0.348733430 0.307434730 0.063469140
0.348773210 0.385359820 0.443746650
0.598745620 0.307567670 0.192829680
0.599588640 0.383888970 0.318465500
0.353423390 0.536832090 0.430564320
0.607575680 0.537733530 0.308597610
0.350971680 0.458033740 0.068038590
0.345032220 0.229586470 0.441873860
0.602657480 0.458940230 0.191972710
0.595063380 0.229044940 0.314327860
0.348704390 0.308009660 0.564422330
0.349279730 0.383929880 0.938859010
0.598638100 0.308324270 0.692948330
0.599182200 0.386182290 0.812935270
0.352327810 0.536239710 0.952331740
0.597987030 0.539406860 0.823827740
0.348394090 0.462818150 0.564987370
0.345158610 0.228816440 0.942604790
0.599601440 0.464297050 0.691592960
0.595009280 0.229621610 0.814897800
0.607317670 0.658328220 0.736072430
0.346733940 0.592150070 0.517672290
0.110660070 0.590178690 0.213133430
0.334444140 0.178089740 0.540754010
0.084149080 0.177029430 0.216249750
0.363764360 0.589241810 0.046795260
0.135560450 0.600008810 0.756686110
0.334295210 0.177094190 0.040840270
0.084550000 0.178801860 0.714792980
0.851117060 0.593447820 0.528709080
0.612908580 0.590762040 0.213787730
0.834310830 0.178180280 0.541051710
0.584408680 0.177255100 0.216231060
0.860250060 0.590635900 0.043998990
0.590459880 0.595418820 0.740906040
0.834280240 0.177116950 0.040705470
0.584406870 0.178503920 0.714967950
0.012033950 0.593148430 0.151597620
0.933340270 0.175128820 0.601565000
0.182943980 0.173717090 0.155751410
0.263147550 0.593664460 0.106089390
0.031784640 0.619560780 0.732711360
0.933098550 0.173818310 0.101208360
0.183714820 0.175470780 0.654436280
0.937612610 0.620931450 0.515732210
0.512971660 0.593324770 0.152758200
0.433455380 0.174882120 0.601199430
0.683200000 0.173977910 0.155716400
0.761306040 0.593904820 0.105390720
0.433080790 0.173850050 0.101367550
0.683531280 0.175299510 0.654542630
0.416322260 0.756953800 0.667694750
0.486045090 0.686010320 0.612383720
0.805000530 0.677592800 0.716531050
0.345817780 0.680711080 0.382727460
0.539016330 0.685575030 0.859095730
0.138680240 0.671439000 0.561008820
0.410464450 0.792907000 0.684894030
0.613698110 0.711212840 0.536664630
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)
0.84878600 0.30750863 0.06346639
0.84939807 0.38520801 0.44428436
0.09873795 0.30735855 0.19267027
0.09866987 0.38359495 0.31810738
0.85497095 0.53991621 0.43653528
0.10142281 0.53694090 0.30748025
0.85020512 0.45936370 0.06338183
0.84515128 0.22961246 0.44200287
0.09847055 0.45859143 0.19141461
0.09504115 0.22887844 0.31417121
0.33152420 0.65469643 0.51600411
0.84921948 0.30790721 0.56511658
0.84952882 0.38402961 0.93834838
0.09936714 0.30877614 0.69354607
0.09960835 0.38696079 0.81268198
0.85169271 0.53854083 0.94636503
0.10566305 0.54125297 0.82630536
0.85044244 0.46356089 0.56395463
0.84508326 0.22885333 0.94247448
0.09901719 0.46566624 0.69318509
0.09531131 0.22982361 0.81504058
0.34873343 0.30743473 0.06346914
0.34877321 0.38535982 0.44374665
0.59874562 0.30756767 0.19282968
0.59958864 0.38388897 0.31846550
0.35342339 0.53683209 0.43056432
0.60757568 0.53773353 0.30859761
0.35097168 0.45803374 0.06803859
0.34503222 0.22958647 0.44187386
0.60265748 0.45894023 0.19197271
0.59506338 0.22904494 0.31432786
0.34870439 0.30800966 0.56442233
0.34927973 0.38392988 0.93885901
0.59863810 0.30832427 0.69294833
0.59918220 0.38618229 0.81293527
0.35232781 0.53623971 0.95233174
0.59798703 0.53940686 0.82382774
0.34839409 0.46281815 0.56498737
0.34515861 0.22881644 0.94260479
0.59960144 0.46429705 0.69159296
0.59500928 0.22962161 0.81489780
0.60731767 0.65832822 0.73607243
0.34673394 0.59215007 0.51767229
0.11066007 0.59017869 0.21313343
0.33444414 0.17808974 0.54075401
0.08414908 0.17702943 0.21624975
0.36376436 0.58924181 0.04679526
0.13556045 0.60000881 0.75668611
0.33429521 0.17709419 0.04084027
0.08455000 0.17880186 0.71479298
0.85111706 0.59344782 0.52870908
0.61290858 0.59076204 0.21378773
0.83431083 0.17818028 0.54105171
0.58440868 0.17725510 0.21623106
0.86025006 0.59063590 0.04399899
0.59045988 0.59541882 0.74090604
0.83428024 0.17711695 0.04070547
0.58440687 0.17850392 0.71496795
0.01203395 0.59314843 0.15159762
0.93334027 0.17512882 0.60156500
0.18294398 0.17371709 0.15575141
0.26314755 0.59366446 0.10608939
0.03178464 0.61956078 0.73271136
0.93309855 0.17381831 0.10120836
0.18371482 0.17547078 0.65443628
0.93761261 0.62093145 0.51573221
0.51297166 0.59332477 0.15275820
0.43345538 0.17488212 0.60119943
0.68320000 0.17397791 0.15571640
0.76130604 0.59390482 0.10539072
0.43308079 0.17385005 0.10136755
0.68353128 0.17529951 0.65454263
0.41632226 0.75695380 0.66769475
0.48604509 0.68601032 0.61238372
0.80500053 0.67759280 0.71653105
0.34581778 0.68071108 0.38272746
0.53901633 0.68557503 0.85909573
0.13868024 0.67143900 0.56100882
0.41046445 0.79290700 0.68489403
0.61369811 0.71121284 0.53666463
position of ions in cartesian coordinates (Angst):
6.50433200 7.78802507 0.68780177
6.50902235 9.75585510 4.81482512
0.75663878 7.78422411 2.08801781
0.75611708 9.71500242 3.44741238
6.55172789 13.67402592 4.73084633
0.77721314 13.59867262 3.33224341
6.51520686 11.63393694 0.68688537
6.47647877 5.81521108 4.79010002
0.75458967 11.61437827 2.07440990
0.72830984 5.79662115 3.40475509
2.54050310 16.58097273 5.59207070
6.50765380 7.79811958 6.12431531
6.51002430 9.72601071 10.16912536
0.76146033 7.82012628 7.51613908
0.76330875 9.80024636 8.80724591
6.52660641 13.63919277 10.25600389
0.80970652 13.70788097 8.95488603
6.51702546 11.74023581 6.11172295
6.47595753 5.79598521 10.21384098
0.75877863 11.79355633 7.51222705
0.73038010 5.82055871 8.83280668
2.67237915 7.78615346 0.68783157
2.67268399 9.75969987 4.80899782
4.58824756 7.78952032 2.08974538
4.59470771 9.72244883 3.45129342
2.70831878 13.59591688 4.66613748
4.65591319 13.61874693 3.34435253
2.68953108 11.60025411 0.73735189
2.64401641 5.81455286 4.78870191
4.61822453 11.62321205 2.08045817
4.56003019 5.80083796 3.40645274
2.67215661 7.80071425 6.11679154
2.67656550 9.72348493 10.17465919
4.58742362 7.80868213 7.50966122
4.59159312 9.78052991 8.80999088
2.69992324 13.58091414 10.32066667
4.58243441 13.66112602 8.92803541
2.66977875 11.72142503 6.12291503
2.64498494 5.79505092 10.21525319
4.59480579 11.75887995 7.49497272
4.55961561 5.81544282 8.83125933
4.65393604 16.67295217 7.97700830
2.65705686 14.99691110 5.61014920
0.84799918 14.94698354 2.30978240
2.56287889 4.51033637 5.86029180
0.64484281 4.48348275 2.34355477
2.78756267 14.92325593 0.50713240
1.03881328 15.19594312 8.20040411
2.56173762 4.48512287 0.44259662
0.64791511 4.52837167 7.74639737
6.52219514 15.02977818 5.72975776
4.69677974 14.96175758 2.31687321
6.39340732 4.51262941 5.86351805
4.47838216 4.48919811 2.34335222
6.59218223 14.95856293 0.47682849
4.52475311 15.07969612 8.02939139
6.39317291 4.48569930 0.44113576
4.47836829 4.52082598 7.74829357
0.09221736 15.02219577 1.64290282
7.15227982 4.43534752 6.51931631
1.40191801 4.39959376 1.68791853
2.01652599 15.03526485 1.14971830
0.24356887 15.69112023 7.94058351
7.15042750 4.40215728 1.09682131
1.40782504 4.44400807 7.09229612
7.18501919 15.72583409 5.58912405
3.93095313 15.02666179 1.65548033
3.32161192 4.42909955 6.51535453
5.23542992 4.40619934 1.68753911
5.83396432 15.04135225 1.14214663
3.31874140 4.40296114 1.09854649
5.23796855 4.43967045 7.09344866
3.19031911 19.17076333 7.23598161
3.72461213 17.37403457 6.63656159
6.16879956 17.16085077 7.76523329
2.65003623 17.23982495 4.14771699
4.13053604 17.36301032 9.31024379
1.06272055 17.00499840 6.07979844
3.14543013 20.08132126 7.42237468
4.70282999 18.01231863 5.81597413
--------------------------------------------------------------------------------------------------------
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 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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 2343
Maximum index for augmentation-charges 4212 (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) : 0.2100630E+04 (-0.1160540E+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 = 23148.69018464
-Hartree energ DENC = -37323.86038165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37809976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02337401
eigenvalues EBANDS = -534.64177552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.63010611 eV
energy without entropy = 2100.65348012 energy(sigma->0) = 2100.63789744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2239022E+04 (-0.2150330E+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 = 23148.69018464
-Hartree energ DENC = -37323.86038165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37809976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00317343
eigenvalues EBANDS = -2773.69045265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.39202358 eV
energy without entropy = -138.39519701 energy(sigma->0) = -138.39308139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3240618E+03 (-0.3208033E+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 = 23148.69018464
-Hartree energ DENC = -37323.86038165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37809976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00314339
eigenvalues EBANDS = -3097.75218213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.45378310 eV
energy without entropy = -462.45692649 energy(sigma->0) = -462.45483090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1243574E+02 (-0.1237097E+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 = 23148.69018464
-Hartree energ DENC = -37323.86038165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37809976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341841
eigenvalues EBANDS = -3110.18819506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.88952101 eV
energy without entropy = -474.89293942 energy(sigma->0) = -474.89066048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.4788136E+00 (-0.4781917E+00)
number of electron 326.0000162 magnetization
augmentation part 11.8412693 magnetization
Broyden mixing:
rms(total) = 0.42138E+01 rms(broyden)= 0.42098E+01
rms(prec ) = 0.43683E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37323.86038165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37809976
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342238
eigenvalues EBANDS = -3110.66701259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36833456 eV
energy without entropy = -475.37175695 energy(sigma->0) = -475.36947536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2931168E+02 (-0.1262830E+02)
number of electron 326.0000145 magnetization
augmentation part 9.5011905 magnetization
Broyden mixing:
rms(total) = 0.24915E+01 rms(broyden)= 0.24906E+01
rms(prec ) = 0.25179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37717.54949673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31096475
PAW double counting = 19897.33303481 -19227.90926426
entropy T*S EENTRO = 0.00379582
eigenvalues EBANDS = -2706.81774580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05665257 eV
energy without entropy = -446.06044839 energy(sigma->0) = -446.05791784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1539899E+00 (-0.1568245E+01)
number of electron 326.0000143 magnetization
augmentation part 8.9424565 magnetization
Broyden mixing:
rms(total) = 0.10520E+01 rms(broyden)= 0.10518E+01
rms(prec ) = 0.10769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938 1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37785.56771803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.15290046
PAW double counting = 28252.54974339 -27583.19610185
entropy T*S EENTRO = 0.00327226
eigenvalues EBANDS = -2644.72479754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21064246 eV
energy without entropy = -446.21391473 energy(sigma->0) = -446.21173322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4951844E+00 (-0.1803557E+00)
number of electron 326.0000143 magnetization
augmentation part 9.1624167 magnetization
Broyden mixing:
rms(total) = 0.45105E+00 rms(broyden)= 0.45101E+00
rms(prec ) = 0.46436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0383 1.0383 2.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37800.87822522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.11495031
PAW double counting = 31608.64109925 -30939.05773005
entropy T*S EENTRO = 0.00315009
eigenvalues EBANDS = -2631.11076131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71545810 eV
energy without entropy = -445.71860818 energy(sigma->0) = -445.71650812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4604389E-01 (-0.5151383E-01)
number of electron 326.0000144 magnetization
augmentation part 9.2160372 magnetization
Broyden mixing:
rms(total) = 0.84189E-01 rms(broyden)= 0.84161E-01
rms(prec ) = 0.89268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.5021 1.0921 1.0921 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37848.36588623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28998704
PAW double counting = 34667.61091028 -33998.24283054
entropy T*S EENTRO = 0.00317354
eigenvalues EBANDS = -2587.53682714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66941420 eV
energy without entropy = -445.67258775 energy(sigma->0) = -445.67047205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9569869E-02 (-0.1255509E-01)
number of electron 326.0000144 magnetization
augmentation part 9.1731881 magnetization
Broyden mixing:
rms(total) = 0.49737E-01 rms(broyden)= 0.49692E-01
rms(prec ) = 0.53287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.3779 1.7726 1.0088 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37859.14053486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02940524
PAW double counting = 35046.41664481 -34376.98763161
entropy T*S EENTRO = 0.00316521
eigenvalues EBANDS = -2577.57209170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67898407 eV
energy without entropy = -445.68214928 energy(sigma->0) = -445.68003914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3700076E-02 (-0.2045378E-02)
number of electron 326.0000143 magnetization
augmentation part 9.1896040 magnetization
Broyden mixing:
rms(total) = 0.17896E-01 rms(broyden)= 0.17882E-01
rms(prec ) = 0.21510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.5486 1.9831 1.1527 0.9868 1.0501 1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37857.83498308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87732164
PAW double counting = 34878.11850114 -34208.56603945
entropy T*S EENTRO = 0.00315266
eigenvalues EBANDS = -2578.85269592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68268415 eV
energy without entropy = -445.68583681 energy(sigma->0) = -445.68373504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2302674E-02 (-0.6136907E-03)
number of electron 326.0000143 magnetization
augmentation part 9.1914871 magnetization
Broyden mixing:
rms(total) = 0.11039E-01 rms(broyden)= 0.11035E-01
rms(prec ) = 0.14113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
2.7658 2.4334 0.9552 1.1071 1.1071 1.0497 1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37860.89254051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06468314
PAW double counting = 34889.83616266 -34220.28416108
entropy T*S EENTRO = 0.00315171
eigenvalues EBANDS = -2575.98434159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68498682 eV
energy without entropy = -445.68813854 energy(sigma->0) = -445.68603740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2057883E-02 (-0.2941353E-03)
number of electron 326.0000143 magnetization
augmentation part 9.1851095 magnetization
Broyden mixing:
rms(total) = 0.64457E-02 rms(broyden)= 0.64400E-02
rms(prec ) = 0.88144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
2.6867 2.2429 1.1759 1.0170 1.1238 1.1238 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.77669097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15787211
PAW double counting = 34875.76378395 -34206.20349684
entropy T*S EENTRO = 0.00314807
eigenvalues EBANDS = -2574.20371988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68704471 eV
energy without entropy = -445.69019278 energy(sigma->0) = -445.68809406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9031577E-03 (-0.3924400E-04)
number of electron 326.0000143 magnetization
augmentation part 9.1872743 magnetization
Broyden mixing:
rms(total) = 0.43433E-02 rms(broyden)= 0.43415E-02
rms(prec ) = 0.68539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.9139 2.2873 1.7369 1.1313 1.1313 0.9271 0.9678 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.69474908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15275450
PAW double counting = 34869.21724480 -34199.66004884
entropy T*S EENTRO = 0.00314828
eigenvalues EBANDS = -2574.27835637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68794786 eV
energy without entropy = -445.69109614 energy(sigma->0) = -445.68899729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2600096E-02 (-0.6081787E-04)
number of electron 326.0000143 magnetization
augmentation part 9.1867192 magnetization
Broyden mixing:
rms(total) = 0.30577E-02 rms(broyden)= 0.30554E-02
rms(prec ) = 0.44231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
3.3452 2.3711 2.3711 1.0173 1.0173 1.0726 1.0726 1.0997 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37863.49037887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19152588
PAW double counting = 34852.29636876 -34182.74819523
entropy T*S EENTRO = 0.00314742
eigenvalues EBANDS = -2573.51507476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69054796 eV
energy without entropy = -445.69369538 energy(sigma->0) = -445.69159710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1568677E-02 (-0.3309475E-04)
number of electron 326.0000143 magnetization
augmentation part 9.1880970 magnetization
Broyden mixing:
rms(total) = 0.27039E-02 rms(broyden)= 0.27026E-02
rms(prec ) = 0.33877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.7616 2.5209 2.3037 0.9961 0.9961 1.0352 1.0352 1.1563 0.8518 0.9241
0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37863.49233178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18839332
PAW double counting = 34845.37924764 -34175.83131709
entropy T*S EENTRO = 0.00314680
eigenvalues EBANDS = -2573.51131436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69211664 eV
energy without entropy = -445.69526343 energy(sigma->0) = -445.69316557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8580973E-03 (-0.1447145E-04)
number of electron 326.0000143 magnetization
augmentation part 9.1891680 magnetization
Broyden mixing:
rms(total) = 0.18410E-02 rms(broyden)= 0.18399E-02
rms(prec ) = 0.22928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
4.2679 2.5902 2.2776 1.3038 1.3038 1.0239 1.0239 0.9517 0.9517 0.9952
0.9952 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37863.37257110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18488291
PAW double counting = 34849.88441649 -34180.33316588
entropy T*S EENTRO = 0.00314668
eigenvalues EBANDS = -2573.63174269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69297473 eV
energy without entropy = -445.69612142 energy(sigma->0) = -445.69402363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6337331E-03 (-0.9214097E-05)
number of electron 326.0000143 magnetization
augmentation part 9.1885342 magnetization
Broyden mixing:
rms(total) = 0.15366E-02 rms(broyden)= 0.15358E-02
rms(prec ) = 0.17866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
5.5608 2.8559 2.3809 2.1709 0.9915 0.9915 1.0028 1.0028 1.0353 1.0353
0.9434 0.9434 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37863.26417285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18575293
PAW double counting = 34859.18890541 -34189.63841957
entropy T*S EENTRO = 0.00314673
eigenvalues EBANDS = -2573.74087996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69360847 eV
energy without entropy = -445.69675520 energy(sigma->0) = -445.69465738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3630889E-03 (-0.5440455E-05)
number of electron 326.0000143 magnetization
augmentation part 9.1886055 magnetization
Broyden mixing:
rms(total) = 0.94529E-03 rms(broyden)= 0.94466E-03
rms(prec ) = 0.10598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
6.1333 2.9444 2.3029 2.3029 1.0658 1.0658 1.0142 1.0142 0.9994 0.9994
1.0336 0.9067 0.9067 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37863.02154477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17996744
PAW double counting = 34863.94833962 -34194.39736129
entropy T*S EENTRO = 0.00314696
eigenvalues EBANDS = -2573.97857837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69397156 eV
energy without entropy = -445.69711852 energy(sigma->0) = -445.69502055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6998128E-04 (-0.4127662E-05)
number of electron 326.0000143 magnetization
augmentation part 9.1883824 magnetization
Broyden mixing:
rms(total) = 0.89306E-03 rms(broyden)= 0.89209E-03
rms(prec ) = 0.97270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
6.3218 3.0328 2.3236 2.3236 1.0498 1.0498 1.0369 1.0369 0.9804 0.9804
0.8914 0.8914 0.9159 0.9159 0.7268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.93522029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17851182
PAW double counting = 34862.60104212 -34193.05015025
entropy T*S EENTRO = 0.00314706
eigenvalues EBANDS = -2574.06343085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69404154 eV
energy without entropy = -445.69718860 energy(sigma->0) = -445.69509056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3431651E-04 (-0.5240141E-06)
number of electron 326.0000143 magnetization
augmentation part 9.1884113 magnetization
Broyden mixing:
rms(total) = 0.61954E-03 rms(broyden)= 0.61947E-03
rms(prec ) = 0.69166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
6.9722 3.0520 2.3131 2.3131 1.0206 1.0206 1.3334 1.3334 0.9798 0.9798
1.0233 1.0233 1.0462 0.8289 0.8223 0.8223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.87991040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17753185
PAW double counting = 34862.42851925 -34192.87682840
entropy T*S EENTRO = 0.00314705
eigenvalues EBANDS = -2574.11859404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69407585 eV
energy without entropy = -445.69722290 energy(sigma->0) = -445.69512487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5962390E-04 (-0.8324776E-06)
number of electron 326.0000143 magnetization
augmentation part 9.1883508 magnetization
Broyden mixing:
rms(total) = 0.31369E-03 rms(broyden)= 0.31328E-03
rms(prec ) = 0.36892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
7.2538 3.1567 2.3856 2.1365 1.9103 1.0249 1.0249 0.9461 0.9461 1.0614
1.0614 1.1278 1.1278 0.8744 0.8744 0.8853 0.7974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.79617717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17780595
PAW double counting = 34861.65327964 -34192.10117406
entropy T*S EENTRO = 0.00314701
eigenvalues EBANDS = -2574.20307570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69413548 eV
energy without entropy = -445.69728249 energy(sigma->0) = -445.69518448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3075343E-04 (-0.3911607E-06)
number of electron 326.0000143 magnetization
augmentation part 9.1882495 magnetization
Broyden mixing:
rms(total) = 0.37354E-03 rms(broyden)= 0.37338E-03
rms(prec ) = 0.40738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
7.5123 3.2392 2.5892 2.2475 1.8586 1.0279 1.0279 1.3405 1.3405 1.0120
1.0120 1.0290 1.0290 0.9405 0.9405 0.7820 0.7656 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.73218042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17763452
PAW double counting = 34861.13860066 -34191.58659172
entropy T*S EENTRO = 0.00314699
eigenvalues EBANDS = -2574.26683511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69416623 eV
energy without entropy = -445.69731323 energy(sigma->0) = -445.69521523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1952001E-04 (-0.2516980E-06)
number of electron 326.0000143 magnetization
augmentation part 9.1882243 magnetization
Broyden mixing:
rms(total) = 0.21671E-03 rms(broyden)= 0.21662E-03
rms(prec ) = 0.23987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
7.7681 3.5203 2.7645 2.2957 2.1408 1.0932 1.0932 1.1058 1.1058 0.8624
0.8624 1.0973 1.0973 1.1450 0.9153 0.9153 0.9459 0.9459 0.7499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.67617057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17737898
PAW double counting = 34860.39975105 -34190.84812032
entropy T*S EENTRO = 0.00314700
eigenvalues EBANDS = -2574.32223074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69418575 eV
energy without entropy = -445.69733276 energy(sigma->0) = -445.69523475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1161959E-04 (-0.2330745E-06)
number of electron 326.0000143 magnetization
augmentation part 9.1882863 magnetization
Broyden mixing:
rms(total) = 0.15914E-03 rms(broyden)= 0.15896E-03
rms(prec ) = 0.17317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
7.8177 3.8236 2.8371 2.3119 2.3119 1.1905 1.1905 1.1076 1.1076 1.0900
1.0900 1.0327 1.0327 0.9416 0.9416 0.9224 0.9224 0.8132 0.8132 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.62781416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17657718
PAW double counting = 34859.88408056 -34190.33232565
entropy T*S EENTRO = 0.00314700
eigenvalues EBANDS = -2574.36992114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69419737 eV
energy without entropy = -445.69734437 energy(sigma->0) = -445.69524637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4953479E-05 (-0.6656773E-07)
number of electron 326.0000143 magnetization
augmentation part 9.1882863 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23148.69018464
-Hartree energ DENC = -37862.60963553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17663357
PAW double counting = 34859.98259242 -34190.43069719
entropy T*S EENTRO = 0.00314698
eigenvalues EBANDS = -2574.38830142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69420233 eV
energy without entropy = -445.69734931 energy(sigma->0) = -445.69525132
--------------------------------------------------------------------------------------------------------
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 -89.3182 2 -89.3595 3 -89.3143 4 -89.3441 5 -89.6467
6 -89.6088 7 -89.2408 8 -89.6696 9 -89.2345 10 -89.6643
11 -91.2944 12 -89.2777 13 -89.3256 14 -89.2921 15 -89.3751
16 -89.6361 17 -89.6042 18 -89.3613 19 -89.6661 20 -89.3702
21 -89.6736 22 -89.3109 23 -89.3821 24 -89.3155 25 -89.3397
26 -89.8297 27 -89.5995 28 -89.2048 29 -89.6708 30 -89.2266
31 -89.6628 32 -89.2872 33 -89.3327 34 -89.2930 35 -89.3815
36 -89.5552 37 -89.8715 38 -89.3913 39 -89.6581 40 -89.4169
41 -89.6740 42 -91.2609 43 -76.9729 44 -76.5143 45 -76.4809
46 -76.4849 47 -76.4602 48 -76.3378 49 -76.4820 50 -76.4838
51 -76.4321 52 -76.4610 53 -76.4756 54 -76.4827 55 -76.5002
56 -76.9746 57 -76.4880 58 -76.4798 59 -39.7313 60 -39.7861
61 -39.8157 62 -39.6941 63 -40.3798 64 -39.8165 65 -39.7860
66 -40.5264 67 -39.6195 68 -39.7945 69 -39.8142 70 -39.6854
71 -39.8136 72 -39.7836 73 -39.9890 74 -70.8424 75 -81.4355
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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
19.131 26.695 0.002 0.001 0.000 0.003 0.001 0.000
26.695 37.255 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29332.66009-34674.23449 28490.19899 72.08024 -23.33683 -67.51846
Hartree 33730.14874-28416.86744 32549.24993 7.24929 21.38114 2.29423
E(xc) -1328.84251 -1330.09174 -1327.80743 0.28578 -0.09826 -0.26618
Local -67318.08579 58830.81645-65276.81970 -70.77048 -9.07913 44.97655
n-local 903.27577 906.82087 904.01295 1.63417 -2.94704 -0.22752
augment -25.35334 -20.55900 -22.05784 -1.16899 1.04583 2.82938
Kinetic 4561.55787 4542.28648 4518.58250 -9.43003 12.43493 16.77935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0825171 -17.2722067 -20.0839472 -0.1200208 -0.5993613 -1.1326390
in kB -0.0628580 -13.1572277 -15.2990913 -0.0914267 -0.4565678 -0.8627959
external PRESSURE = -9.5063924 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)
-----------------------------------------------------------------------------------
6.50433 7.78803 0.68780 -0.002923 0.020473 0.025889
6.50902 9.75586 4.81483 -0.009966 -0.022081 -0.030404
0.75664 7.78422 2.08802 0.000788 0.002659 -0.019446
0.75612 9.71500 3.44741 -0.020117 -0.000171 0.016527
6.55173 13.67403 4.73085 -0.011148 0.158815 0.092002
0.77721 13.59867 3.33224 0.042770 0.029276 -0.016796
6.51521 11.63394 0.68689 -0.005249 -0.016815 0.007175
6.47648 5.81521 4.79010 0.004665 -0.005570 0.001744
0.75459 11.61438 2.07441 -0.002147 -0.035906 -0.069711
0.72831 5.79662 3.40476 -0.000906 0.004469 -0.000103
2.54050 16.58097 5.59207 -0.231333 1.019127 0.010309
6.50765 7.79812 6.12432 0.002409 -0.004152 0.028653
6.51002 9.72601 10.16913 -0.001076 -0.012889 -0.043602
0.76146 7.82013 7.51614 -0.012190 -0.030408 -0.041180
0.76331 9.80025 8.80725 -0.007713 -0.062530 0.060556
6.52661 13.63919 10.25600 -0.032602 -0.002193 0.162298
0.80971 13.70788 8.95489 0.063367 0.255847 -0.203707
6.51703 11.74024 6.11172 -0.016352 0.009548 0.047705
6.47596 5.79599 10.21384 0.006767 0.007742 -0.002299
0.75878 11.79356 7.51223 -0.020322 -0.044004 -0.014854
0.73038 5.82056 8.83281 0.005499 0.006302 -0.002502
2.67238 7.78615 0.68783 0.009758 -0.001734 0.029348
2.67268 9.75970 4.80900 0.013338 -0.063832 -0.093932
4.58825 7.78952 2.08975 0.004575 0.013200 -0.012456
4.59471 9.72245 3.45129 0.028088 -0.014798 0.018879
2.70832 13.59592 4.66614 -0.036896 0.076895 0.034578
4.65591 13.61875 3.34435 -0.075523 0.057204 -0.000167
2.68953 11.60025 0.73735 0.019921 -0.000112 0.025035
2.64402 5.81455 4.78870 -0.001194 -0.014324 -0.003639
4.61822 11.62321 2.08046 -0.006834 0.003595 -0.003298
4.56003 5.80084 3.40645 0.005089 0.009966 -0.012087
2.67216 7.80071 6.11679 0.001140 -0.035680 0.044772
2.67657 9.72348 10.17466 0.001079 -0.002743 -0.027569
4.58742 7.80868 7.50966 0.006219 -0.006162 -0.036020
4.59159 9.78053 8.80999 0.009685 -0.034623 0.055276
2.69992 13.58091 10.32067 -0.004511 0.074185 0.053113
4.58243 13.66113 8.92804 0.060903 -0.055685 0.047052
2.66978 11.72143 6.12292 0.015537 0.097727 0.037590
2.64498 5.79505 10.21525 0.004119 -0.002455 0.002991
4.59481 11.75888 7.49497 0.018040 -0.030158 -0.047120
4.55962 5.81544 8.83126 0.003236 -0.004151 0.007906
4.65394 16.67295 7.97701 0.066612 0.594265 -0.191880
2.65706 14.99691 5.61015 0.099004 -0.519941 -0.214374
0.84800 14.94698 2.30978 -0.016054 -0.082747 0.007433
2.56288 4.51034 5.86029 0.014269 0.014174 0.029842
0.64484 4.48348 2.34355 0.018767 0.018050 -0.023643
2.78756 14.92326 0.50713 -0.001618 -0.044375 0.029450
1.03881 15.19594 8.20040 -0.025532 -0.413342 0.192893
2.56174 4.48512 0.44260 0.017542 0.010394 0.022452
0.64792 4.52837 7.74640 0.017676 0.023119 -0.024846
6.52220 15.02978 5.72976 -0.149416 -0.332885 -0.106930
4.69678 14.96176 2.31687 0.001342 -0.100666 0.016914
6.39341 4.51263 5.86352 0.018121 0.008383 0.025580
4.47838 4.48920 2.34335 0.018459 0.015894 -0.021240
6.59218 14.95856 0.47683 -0.010511 -0.029434 -0.024450
4.52475 15.07970 8.02939 -0.021990 -0.134185 0.140323
6.39317 4.48570 0.44114 0.020391 0.022928 0.017586
4.47837 4.52083 7.74829 0.017257 0.016456 -0.025719
0.09222 15.02220 1.64290 -0.007464 0.043779 0.025652
7.15228 4.43535 6.51932 -0.013513 0.002036 -0.017605
1.40192 4.39959 1.68792 -0.014883 0.006226 0.019951
2.01653 15.03526 1.14972 0.033707 -0.009716 -0.027215
0.24357 15.69112 7.94058 -0.121321 0.155802 -0.083531
7.15043 4.40216 1.09682 -0.018341 0.004748 -0.021697
1.40783 4.44401 7.09230 -0.015940 0.006927 0.022315
7.18502 15.72583 5.58912 0.118898 0.210143 -0.042309
3.93095 15.02666 1.65548 0.018000 0.020196 0.042701
3.32161 4.42910 6.51535 -0.013861 0.007479 -0.016566
5.23543 4.40620 1.68754 -0.017914 0.003296 0.019989
5.83396 15.04135 1.14215 0.017568 -0.002340 -0.032552
3.31874 4.40296 1.09855 -0.015899 0.005075 -0.020550
5.23797 4.43967 7.09345 -0.013286 0.003725 0.019577
3.19032 19.17076 7.23598 0.029396 -1.038835 -0.203857
3.72461 17.37403 6.63656 -0.374676 -0.561213 0.566125
6.16880 17.16085 7.76523 -0.208327 -0.319026 0.237248
2.65004 17.23982 4.14772 0.207795 -0.181224 0.064088
4.13054 17.36301 9.31024 0.006663 -0.162607 0.068226
1.06272 17.00500 6.07980 0.141366 -0.101984 -0.001813
3.14543 20.08132 7.42237 -0.092733 1.023687 0.228608
4.70283 18.01232 5.81597 0.442462 0.473882 -0.824683
-----------------------------------------------------------------------------------
total drift: 0.020773 -0.007197 0.046606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6942023251 eV
energy without entropy= -445.6973493089 energy(sigma->0) = -445.69525132
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.705
2 0.722 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.152 1.780
6 0.708 0.932 0.149 1.789
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.917 0.147 1.770
11 0.631 0.958 0.487 2.075
12 0.724 0.929 0.057 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.707
15 0.722 0.926 0.061 1.709
16 0.708 0.926 0.148 1.783
17 0.706 0.923 0.153 1.782
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.931 0.062 1.714
24 0.723 0.925 0.057 1.705
25 0.722 0.933 0.062 1.717
26 0.709 0.911 0.148 1.768
27 0.708 0.928 0.149 1.785
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.147 1.769
30 0.723 0.944 0.060 1.728
31 0.706 0.917 0.147 1.770
32 0.724 0.929 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 0.927 0.061 1.710
36 0.708 0.937 0.151 1.795
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 0.926 0.057 1.705
41 0.706 0.915 0.147 1.768
42 0.628 0.951 0.484 2.063
43 1.239 2.974 0.006 4.218
44 1.248 2.930 0.009 4.187
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.933 0.009 4.189
48 1.249 2.929 0.010 4.188
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.187
51 1.246 2.935 0.010 4.191
52 1.248 2.929 0.009 4.186
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.930 0.009 4.187
56 1.237 2.973 0.005 4.216
57 1.247 2.930 0.009 4.186
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 0.137 0.006 0.000 0.143
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.151 0.006 0.000 0.158
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.148 0.008 0.001 0.156
74 0.987 2.069 0.022 3.077
75 1.474 3.748 0.005 5.228
76 1.475 3.747 0.006 5.228
77 1.475 3.747 0.006 5.228
78 1.473 3.752 0.005 5.230
79 1.472 3.757 0.008 5.237
80 1.492 3.649 0.011 5.152
--------------------------------------------------
tot 61.80 110.51 4.99 177.30
total amount of memory used by VASP MPI-rank0 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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): 729.802
User time (sec): 728.038
System time (sec): 1.764
Elapsed time (sec): 729.942
Maximum memory used (kb): 1580064.
Average memory used (kb): N/A
Minor page faults: 169975
Major page faults: 0
Voluntary context switches: 7802