iterations/neb0_image05_iter44_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 18:05:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.064- 13 2.36 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 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.541 0.437- 51 1.67 27 2.36 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.327 0.654 0.516- 76 1.58 43 1.58 78 1.60 74 1.79
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.849 0.538 0.947- 55 1.69 37 2.36 17 2.38 7 2.38
17 0.105 0.543 0.823- 48 1.64 36 2.34 16 2.38 20 2.41
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.430- 43 1.72 6 2.34 27 2.34 38 2.36
27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.36 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 35 2.36 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.39
36 0.349 0.536 0.952- 47 1.68 17 2.34 37 2.34 28 2.34
37 0.596 0.539 0.824- 56 1.70 36 2.34 16 2.36 40 2.39
38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.36 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.57 75 1.59 56 1.60 74 1.74
43 0.352 0.593 0.521- 11 1.58 26 1.72
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.138 0.600 0.759- 63 0.96 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.97 5 1.67
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.589 0.596 0.740- 42 1.60 37 1.70
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.037 0.620 0.731- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.940 0.621 0.518- 51 0.97
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.422 0.756 0.663- 79 0.89
74 0.480 0.685 0.618- 80 1.51 42 1.74 11 1.79
75 0.805 0.679 0.717- 42 1.59
76 0.341 0.680 0.383- 11 1.58
77 0.544 0.684 0.861- 42 1.57
78 0.136 0.671 0.562- 11 1.60
79 0.415 0.791 0.682- 73 0.89
80 0.607 0.714 0.534- 74 1.51
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)
0.848678570 0.307404840 0.063627720
0.849494410 0.385154770 0.444030500
0.098633200 0.307290800 0.192348440
0.098781300 0.383451500 0.318158030
0.855233040 0.540571120 0.436776330
0.102678220 0.537442070 0.307528650
0.849817180 0.458988200 0.064817040
0.845138380 0.229506520 0.442068490
0.099464460 0.458586650 0.191725960
0.094981800 0.228748010 0.314011690
0.327020330 0.654478380 0.515527430
0.849069470 0.307886260 0.565259240
0.849259600 0.383862540 0.938407200
0.099055390 0.308592220 0.693288630
0.099718130 0.386942110 0.813244790
0.849389890 0.538255950 0.947146110
0.104848430 0.542809000 0.823474980
0.850556850 0.463797330 0.563854230
0.845037420 0.228724440 0.942598590
0.098992550 0.465878920 0.692408410
0.095215520 0.229612210 0.815089620
0.348757720 0.307440530 0.063659170
0.348710440 0.385441120 0.443690740
0.598697420 0.307415550 0.192371160
0.599511950 0.383570610 0.318610490
0.354196250 0.537001990 0.430186790
0.607177320 0.538344820 0.308524250
0.350793240 0.458333460 0.067676770
0.345030740 0.229379410 0.441897760
0.601254880 0.459118520 0.193109960
0.595093790 0.228964150 0.314151650
0.348675000 0.307931400 0.564819190
0.349688920 0.383999770 0.939011280
0.598726720 0.308246970 0.692828350
0.599224220 0.386158010 0.813107120
0.349344840 0.536489960 0.951795810
0.595750760 0.539423580 0.824381620
0.348942880 0.463614060 0.564803610
0.345187750 0.228708490 0.942715030
0.599943290 0.464482300 0.690781180
0.595043790 0.229463770 0.814880360
0.608665450 0.659118000 0.735864490
0.351667400 0.592508480 0.521364420
0.111231160 0.590200630 0.212682220
0.334323500 0.177935550 0.540735040
0.084017380 0.176939010 0.216220580
0.363269970 0.589087480 0.045972320
0.137748910 0.600455320 0.759024850
0.334152570 0.177030830 0.040847940
0.084388730 0.178727880 0.714688960
0.851989180 0.593597520 0.528834690
0.613273180 0.590878120 0.213135420
0.834148740 0.178138880 0.541079820
0.584321840 0.177220120 0.216195100
0.860736910 0.590276800 0.044114350
0.589338320 0.596284470 0.740378760
0.834225720 0.177057950 0.040739010
0.584228040 0.178444690 0.714901770
0.012275710 0.593050840 0.151163610
0.933239300 0.175095520 0.601528760
0.182862430 0.173676670 0.155784580
0.263354650 0.593468180 0.105672380
0.036842090 0.619648200 0.730989410
0.933044850 0.173786630 0.101202440
0.183640650 0.175430960 0.654421270
0.940342180 0.620614010 0.518218510
0.513305350 0.593296760 0.152343840
0.433347990 0.174780610 0.601186140
0.683114640 0.173931440 0.155732420
0.761964710 0.593790310 0.105162880
0.432980170 0.173814290 0.101297000
0.683417320 0.175272400 0.654547500
0.422470480 0.756469230 0.663434260
0.480350080 0.685004400 0.617566000
0.804857670 0.678577520 0.717344250
0.341092700 0.679980590 0.383145850
0.543659000 0.683750930 0.860505990
0.136176890 0.671173990 0.561902890
0.414657480 0.790643450 0.681532020
0.606503160 0.713763320 0.534395200
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)
0.84867857 0.30740484 0.06362772
0.84949441 0.38515477 0.44403050
0.09863320 0.30729080 0.19234844
0.09878130 0.38345150 0.31815803
0.85523304 0.54057112 0.43677633
0.10267822 0.53744207 0.30752865
0.84981718 0.45898820 0.06481704
0.84513838 0.22950652 0.44206849
0.09946446 0.45858665 0.19172596
0.09498180 0.22874801 0.31401169
0.32702033 0.65447838 0.51552743
0.84906947 0.30788626 0.56525924
0.84925960 0.38386254 0.93840720
0.09905539 0.30859222 0.69328863
0.09971813 0.38694211 0.81324479
0.84938989 0.53825595 0.94714611
0.10484843 0.54280900 0.82347498
0.85055685 0.46379733 0.56385423
0.84503742 0.22872444 0.94259859
0.09899255 0.46587892 0.69240841
0.09521552 0.22961221 0.81508962
0.34875772 0.30744053 0.06365917
0.34871044 0.38544112 0.44369074
0.59869742 0.30741555 0.19237116
0.59951195 0.38357061 0.31861049
0.35419625 0.53700199 0.43018679
0.60717732 0.53834482 0.30852425
0.35079324 0.45833346 0.06767677
0.34503074 0.22937941 0.44189776
0.60125488 0.45911852 0.19310996
0.59509379 0.22896415 0.31415165
0.34867500 0.30793140 0.56481919
0.34968892 0.38399977 0.93901128
0.59872672 0.30824697 0.69282835
0.59922422 0.38615801 0.81310712
0.34934484 0.53648996 0.95179581
0.59575076 0.53942358 0.82438162
0.34894288 0.46361406 0.56480361
0.34518775 0.22870849 0.94271503
0.59994329 0.46448230 0.69078118
0.59504379 0.22946377 0.81488036
0.60866545 0.65911800 0.73586449
0.35166740 0.59250848 0.52136442
0.11123116 0.59020063 0.21268222
0.33432350 0.17793555 0.54073504
0.08401738 0.17693901 0.21622058
0.36326997 0.58908748 0.04597232
0.13774891 0.60045532 0.75902485
0.33415257 0.17703083 0.04084794
0.08438873 0.17872788 0.71468896
0.85198918 0.59359752 0.52883469
0.61327318 0.59087812 0.21313542
0.83414874 0.17813888 0.54107982
0.58432184 0.17722012 0.21619510
0.86073691 0.59027680 0.04411435
0.58933832 0.59628447 0.74037876
0.83422572 0.17705795 0.04073901
0.58422804 0.17844469 0.71490177
0.01227571 0.59305084 0.15116361
0.93323930 0.17509552 0.60152876
0.18286243 0.17367667 0.15578458
0.26335465 0.59346818 0.10567238
0.03684209 0.61964820 0.73098941
0.93304485 0.17378663 0.10120244
0.18364065 0.17543096 0.65442127
0.94034218 0.62061401 0.51821851
0.51330535 0.59329676 0.15234384
0.43334799 0.17478061 0.60118614
0.68311464 0.17393144 0.15573242
0.76196471 0.59379031 0.10516288
0.43298017 0.17381429 0.10129700
0.68341732 0.17527240 0.65454750
0.42247048 0.75646923 0.66343426
0.48035008 0.68500440 0.61756600
0.80485767 0.67857752 0.71734425
0.34109270 0.67998059 0.38314585
0.54365900 0.68375093 0.86050599
0.13617689 0.67117399 0.56190289
0.41465748 0.79064345 0.68153202
0.60650316 0.71376332 0.53439520
position of ions in cartesian coordinates (Angst):
6.50350875 7.78539646 0.68955014
6.50976061 9.75450674 4.81207398
0.75583607 7.78250826 2.08453005
0.75697098 9.71136938 3.44796129
6.55373631 13.69061230 4.73345865
0.78683347 13.61136535 3.33276794
6.51223403 11.62442695 0.70243911
6.47637992 5.81252803 4.79081116
0.76220610 11.61425722 2.07778408
0.72785503 5.79331785 3.40302633
2.50598949 16.57545035 5.58690480
6.50650426 7.79758900 6.12586135
6.50796124 9.72177946 10.16976281
0.75907136 7.81546828 7.51334914
0.76415000 9.79977327 8.81334523
6.50895967 13.63197784 10.26446865
0.80346400 13.74728930 8.92421246
6.51790220 11.74622394 6.11063489
6.47560625 5.79272091 10.21518600
0.75858981 11.79894270 7.50380997
0.72964605 5.81520475 8.83333814
2.67256528 7.78630035 0.68989098
2.67220297 9.76175889 4.80839191
4.58787820 7.78566770 2.08477628
4.59412002 9.71438598 3.45286472
2.71424128 13.60021980 4.66204609
4.65286052 13.63422858 3.34355751
2.68816368 11.60784487 0.73343075
2.64400506 5.80930881 4.78896092
4.60747627 11.62772746 2.09278285
4.56026322 5.79879186 3.40454311
2.67193139 7.79873222 6.12109242
2.67970116 9.72525497 10.17630938
4.58810273 7.80672441 7.50836096
4.59191512 9.77991499 8.81185327
2.67706444 13.58725202 10.31485866
4.56529765 13.66154947 8.93403796
2.67398418 11.74158241 6.12092357
2.64520825 5.79231696 10.21644789
4.59742543 11.76357163 7.48617525
4.55988007 5.81144533 8.83107033
4.66426421 16.69295429 7.97475480
2.69486245 15.00598827 5.65016177
0.85237550 14.94753920 2.30489252
2.56195441 4.50643133 5.86008622
0.64383358 4.48119276 2.34323864
2.78377411 14.91934734 0.49821398
1.05558367 15.20725153 8.22574965
2.56064456 4.48351821 0.44267975
0.64667928 4.52649803 7.74527008
6.52887829 15.03356951 5.73111903
4.69957371 14.96469744 2.30980396
6.39216521 4.51158090 5.86382269
4.47771669 4.48831220 2.34296251
6.59591302 14.94946829 0.47807868
4.51615848 15.10161974 8.02367712
6.39275511 4.48420505 0.44149924
4.47699789 4.51932591 7.74757636
0.09406999 15.01972418 1.63819934
7.15150608 4.43450416 6.51892357
1.40129309 4.39857008 1.68827800
2.01811302 15.03029382 1.14519906
0.28232462 15.69333424 7.92192229
7.15001599 4.40135495 1.09675715
1.40725667 4.44299958 7.09213345
7.20593616 15.71779454 5.61606873
3.93351023 15.02595240 1.65098980
3.32078898 4.42652868 6.51521051
5.23477580 4.40502244 1.68771273
5.83901177 15.03845215 1.13967747
3.31797034 4.40205547 1.09778193
5.23709526 4.43898386 7.09350144
3.23743354 19.15849101 7.18980957
3.68097070 17.34855844 6.69272331
6.16770481 17.18578999 7.77404615
2.61382747 17.22132442 4.15225119
4.16611328 17.31681280 9.32552715
1.04353713 16.99828671 6.08948771
3.17756173 20.02399414 7.38593970
4.64769437 18.07691259 5.79137973
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2356
Maximum index for augmentation-charges 4213 (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) : 0.2103632E+04 (-0.1160795E+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 = 23156.43568952
-Hartree energ DENC = -37326.00284991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42400488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02622152
eigenvalues EBANDS = -537.28565972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.63231614 eV
energy without entropy = 2103.65853766 energy(sigma->0) = 2103.64105665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2241921E+04 (-0.2150636E+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 = 23156.43568952
-Hartree energ DENC = -37326.00284991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42400488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350724
eigenvalues EBANDS = -2779.23616349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.28845887 eV
energy without entropy = -138.29196611 energy(sigma->0) = -138.28962795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3238980E+03 (-0.3207295E+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 = 23156.43568952
-Hartree energ DENC = -37326.00284991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42400488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00325903
eigenvalues EBANDS = -3103.13392617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.18646977 eV
energy without entropy = -462.18972879 energy(sigma->0) = -462.18755611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1258596E+02 (-0.1251439E+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 = 23156.43568952
-Hartree energ DENC = -37326.00284991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42400488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00358448
eigenvalues EBANDS = -3115.72021063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.77242877 eV
energy without entropy = -474.77601325 energy(sigma->0) = -474.77362360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4663345E+00 (-0.4659474E+00)
number of electron 325.9999900 magnetization
augmentation part 11.8433516 magnetization
Broyden mixing:
rms(total) = 0.42355E+01 rms(broyden)= 0.42315E+01
rms(prec ) = 0.43893E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37326.00284991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42400488
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00358850
eigenvalues EBANDS = -3116.18654914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.23876326 eV
energy without entropy = -475.24235176 energy(sigma->0) = -475.23995943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2939212E+02 (-0.1256592E+02)
number of electron 325.9999909 magnetization
augmentation part 9.5198920 magnetization
Broyden mixing:
rms(total) = 0.24934E+01 rms(broyden)= 0.24925E+01
rms(prec ) = 0.25198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37721.02517171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36921344
PAW double counting = 19947.94227013 -19278.53983495
entropy T*S EENTRO = 0.00402030
eigenvalues EBANDS = -2710.91470274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84664179 eV
energy without entropy = -445.85066209 energy(sigma->0) = -445.84798189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1540784E+00 (-0.1579096E+01)
number of electron 325.9999910 magnetization
augmentation part 8.9565185 magnetization
Broyden mixing:
rms(total) = 0.10542E+01 rms(broyden)= 0.10540E+01
rms(prec ) = 0.10789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
1.1997 1.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37791.50554081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.35753970
PAW double counting = 28404.54538570 -27735.27200593
entropy T*S EENTRO = 0.00337017
eigenvalues EBANDS = -2646.44703273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00072017 eV
energy without entropy = -446.00409034 energy(sigma->0) = -446.00184356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4957626E+00 (-0.1847922E+00)
number of electron 325.9999909 magnetization
augmentation part 9.1736816 magnetization
Broyden mixing:
rms(total) = 0.44827E+00 rms(broyden)= 0.44822E+00
rms(prec ) = 0.46149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
1.0432 1.0432 2.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37807.29613556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.32979310
PAW double counting = 31827.70617892 -31158.19920090
entropy T*S EENTRO = 0.00321943
eigenvalues EBANDS = -2632.36637630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50495759 eV
energy without entropy = -445.50817702 energy(sigma->0) = -445.50603074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4645634E-01 (-0.5126668E-01)
number of electron 325.9999910 magnetization
augmentation part 9.2302171 magnetization
Broyden mixing:
rms(total) = 0.84781E-01 rms(broyden)= 0.84744E-01
rms(prec ) = 0.89966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
2.5021 1.0937 1.0937 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37854.78497830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44995319
PAW double counting = 34835.53959324 -34166.24500687
entropy T*S EENTRO = 0.00324766
eigenvalues EBANDS = -2588.73887391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45850125 eV
energy without entropy = -445.46174891 energy(sigma->0) = -445.45958381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8450743E-02 (-0.1177253E-01)
number of electron 325.9999910 magnetization
augmentation part 9.1864531 magnetization
Broyden mixing:
rms(total) = 0.48033E-01 rms(broyden)= 0.47994E-01
rms(prec ) = 0.51666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.4111 1.7974 0.9768 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37866.03038427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22247719
PAW double counting = 35238.46704998 -34569.12407739
entropy T*S EENTRO = 0.00323833
eigenvalues EBANDS = -2578.32281956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46695199 eV
energy without entropy = -445.47019032 energy(sigma->0) = -445.46803144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3892588E-02 (-0.1861126E-02)
number of electron 325.9999910 magnetization
augmentation part 9.2001804 magnetization
Broyden mixing:
rms(total) = 0.18221E-01 rms(broyden)= 0.18206E-01
rms(prec ) = 0.21776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
2.5559 1.8786 1.2197 0.9840 1.0538 1.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37865.35190873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10236793
PAW double counting = 35090.84512783 -34421.37023288
entropy T*S EENTRO = 0.00322313
eigenvalues EBANDS = -2579.01698559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47084458 eV
energy without entropy = -445.47406772 energy(sigma->0) = -445.47191896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2227908E-02 (-0.5739710E-03)
number of electron 325.9999910 magnetization
augmentation part 9.2031594 magnetization
Broyden mixing:
rms(total) = 0.10505E-01 rms(broyden)= 0.10498E-01
rms(prec ) = 0.13695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.6982 2.4765 0.9498 1.1045 1.1045 1.0457 1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37868.28195387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27106355
PAW double counting = 35092.35857082 -34422.88750569
entropy T*S EENTRO = 0.00322209
eigenvalues EBANDS = -2576.25403311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47307249 eV
energy without entropy = -445.47629459 energy(sigma->0) = -445.47414652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2077648E-02 (-0.2091591E-03)
number of electron 325.9999910 magnetization
augmentation part 9.1993287 magnetization
Broyden mixing:
rms(total) = 0.56970E-02 rms(broyden)= 0.56932E-02
rms(prec ) = 0.83306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
2.6869 2.2774 1.1941 1.0040 1.1036 1.1036 1.0127 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.03138926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34543303
PAW double counting = 35061.49539155 -34392.01190574
entropy T*S EENTRO = 0.00321823
eigenvalues EBANDS = -2574.59346168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47515014 eV
energy without entropy = -445.47836837 energy(sigma->0) = -445.47622288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.9540316E-03 (-0.3840792E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2009434 magnetization
Broyden mixing:
rms(total) = 0.41475E-02 rms(broyden)= 0.41457E-02
rms(prec ) = 0.67187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
2.8184 2.3040 1.5145 1.1326 1.1326 1.0269 1.0269 0.9908 0.7524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.15910180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35011168
PAW double counting = 35060.27757634 -34390.79800119
entropy T*S EENTRO = 0.00321822
eigenvalues EBANDS = -2574.46747114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47610417 eV
energy without entropy = -445.47932239 energy(sigma->0) = -445.47717691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2054387E-02 (-0.3847975E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2003928 magnetization
Broyden mixing:
rms(total) = 0.28142E-02 rms(broyden)= 0.28125E-02
rms(prec ) = 0.45917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
3.4387 2.4853 2.2392 1.0236 1.0236 1.0546 1.0546 1.0743 0.9280 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.87554907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38084339
PAW double counting = 35050.06774604 -34380.59464603
entropy T*S EENTRO = 0.00321784
eigenvalues EBANDS = -2573.77733444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47815856 eV
energy without entropy = -445.48137639 energy(sigma->0) = -445.47923117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2167837E-02 (-0.3575489E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2010110 magnetization
Broyden mixing:
rms(total) = 0.25779E-02 rms(broyden)= 0.25768E-02
rms(prec ) = 0.32789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
3.9141 2.5180 2.5180 1.0601 1.0601 1.0558 1.0558 0.8422 1.0416 1.0416
1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37871.17675949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38765642
PAW double counting = 35040.48749101 -34371.01752686
entropy T*S EENTRO = 0.00321700
eigenvalues EBANDS = -2573.48196820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48032639 eV
energy without entropy = -445.48354340 energy(sigma->0) = -445.48139873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1172337E-02 (-0.3195092E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2023577 magnetization
Broyden mixing:
rms(total) = 0.17661E-02 rms(broyden)= 0.17642E-02
rms(prec ) = 0.20959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
4.4579 2.5850 2.5006 1.4215 1.0436 1.0436 1.1772 1.1772 0.9497 0.9497
0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37871.05852887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38255271
PAW double counting = 35047.52797205 -34378.05688674
entropy T*S EENTRO = 0.00321694
eigenvalues EBANDS = -2573.59738856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48149873 eV
energy without entropy = -445.48471567 energy(sigma->0) = -445.48257104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4883356E-03 (-0.1263003E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2018819 magnetization
Broyden mixing:
rms(total) = 0.18901E-02 rms(broyden)= 0.18889E-02
rms(prec ) = 0.20574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
5.1976 2.7996 2.3086 1.9681 1.0383 1.0383 1.0175 1.0175 1.1003 1.1003
0.9785 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.96676383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38309635
PAW double counting = 35055.39774498 -34385.92605336
entropy T*S EENTRO = 0.00321696
eigenvalues EBANDS = -2573.69079190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48198707 eV
energy without entropy = -445.48520403 energy(sigma->0) = -445.48305939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1472532E-03 (-0.3616857E-05)
number of electron 325.9999910 magnetization
augmentation part 9.2015780 magnetization
Broyden mixing:
rms(total) = 0.12150E-02 rms(broyden)= 0.12146E-02
rms(prec ) = 0.13381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
6.1010 3.0075 2.3329 2.3329 1.0869 1.0869 1.0272 1.0272 0.9142 0.9142
0.9918 0.9918 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.87119642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38029629
PAW double counting = 35055.54811097 -34386.07594103
entropy T*S EENTRO = 0.00321710
eigenvalues EBANDS = -2573.78418495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48213432 eV
energy without entropy = -445.48535142 energy(sigma->0) = -445.48320669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1081579E-03 (-0.3318161E-05)
number of electron 325.9999910 magnetization
augmentation part 9.2016759 magnetization
Broyden mixing:
rms(total) = 0.62170E-03 rms(broyden)= 0.62078E-03
rms(prec ) = 0.70989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6777
6.5154 3.0064 2.3965 2.3965 1.0113 1.0113 1.0419 1.0419 1.0182 1.0182
1.0305 1.0305 0.9663 0.9663 0.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.75211263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37770654
PAW double counting = 35056.43357979 -34386.96013673
entropy T*S EENTRO = 0.00321727
eigenvalues EBANDS = -2573.90206045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48224248 eV
energy without entropy = -445.48545975 energy(sigma->0) = -445.48331490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5243095E-04 (-0.8166893E-06)
number of electron 325.9999910 magnetization
augmentation part 9.2014478 magnetization
Broyden mixing:
rms(total) = 0.44299E-03 rms(broyden)= 0.44275E-03
rms(prec ) = 0.51110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
6.8973 3.0878 2.4666 2.2481 1.0387 1.0387 1.2993 1.2993 1.0063 1.0063
0.9253 0.9253 0.9036 0.9036 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.70660695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37861082
PAW double counting = 35056.71033289 -34387.23696761
entropy T*S EENTRO = 0.00321731
eigenvalues EBANDS = -2573.94844509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48229491 eV
energy without entropy = -445.48551222 energy(sigma->0) = -445.48336735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3921180E-04 (-0.4558148E-06)
number of electron 325.9999910 magnetization
augmentation part 9.2013835 magnetization
Broyden mixing:
rms(total) = 0.38386E-03 rms(broyden)= 0.38374E-03
rms(prec ) = 0.43582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
7.2446 3.1474 2.4183 2.2100 1.6000 0.9828 0.9828 1.2480 1.2480 1.0567
1.0567 1.0515 1.0515 0.8839 0.8839 0.8641 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.64768027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37806798
PAW double counting = 35055.77473356 -34386.30127369
entropy T*S EENTRO = 0.00321729
eigenvalues EBANDS = -2574.00696272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48233412 eV
energy without entropy = -445.48555141 energy(sigma->0) = -445.48340655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3602138E-04 (-0.2479222E-06)
number of electron 325.9999910 magnetization
augmentation part 9.2014095 magnetization
Broyden mixing:
rms(total) = 0.21080E-03 rms(broyden)= 0.21072E-03
rms(prec ) = 0.25145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
7.5596 3.4718 2.5804 2.2652 2.2652 1.0256 1.0256 1.2301 1.2301 0.9871
0.9871 1.0050 1.0050 1.0205 1.0205 0.9499 0.7944 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.57014418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37703584
PAW double counting = 35054.14639391 -34384.67298831
entropy T*S EENTRO = 0.00321726
eigenvalues EBANDS = -2574.08344839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48237014 eV
energy without entropy = -445.48558740 energy(sigma->0) = -445.48344256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2622703E-04 (-0.3284488E-06)
number of electron 325.9999910 magnetization
augmentation part 9.2014849 magnetization
Broyden mixing:
rms(total) = 0.16496E-03 rms(broyden)= 0.16476E-03
rms(prec ) = 0.18364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
7.7376 3.5902 2.8618 2.2895 2.2895 1.0176 1.0176 1.2077 1.2077 1.0210
1.0210 1.0779 1.0779 0.8754 0.8754 0.9345 0.9345 0.8627 0.7621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.49450656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37619949
PAW double counting = 35053.40781817 -34383.93444782
entropy T*S EENTRO = 0.00321723
eigenvalues EBANDS = -2574.15824060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48239637 eV
energy without entropy = -445.48561360 energy(sigma->0) = -445.48346878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.8701067E-05 (-0.1046668E-06)
number of electron 325.9999910 magnetization
augmentation part 9.2014849 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.43568952
-Hartree energ DENC = -37870.47712105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37661848
PAW double counting = 35053.66130668 -34384.18797601
entropy T*S EENTRO = 0.00321722
eigenvalues EBANDS = -2574.17601412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48240507 eV
energy without entropy = -445.48562229 energy(sigma->0) = -445.48347748
--------------------------------------------------------------------------------------------------------
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 -89.3068 2 -89.3453 3 -89.3055 4 -89.3251 5 -89.6520
6 -89.6267 7 -89.2267 8 -89.6577 9 -89.2251 10 -89.6540
11 -91.3268 12 -89.2649 13 -89.3175 14 -89.2790 15 -89.3788
16 -89.5987 17 -89.5709 18 -89.3415 19 -89.6496 20 -89.3546
21 -89.6595 22 -89.3014 23 -89.3617 24 -89.3043 25 -89.3219
26 -89.8473 27 -89.6106 28 -89.1885 29 -89.6603 30 -89.2189
31 -89.6504 32 -89.2709 33 -89.3223 34 -89.2778 35 -89.3743
36 -89.5019 37 -89.8146 38 -89.3831 39 -89.6472 40 -89.4031
41 -89.6598 42 -91.0720 43 -76.9230 44 -76.5414 45 -76.4801
46 -76.4853 47 -76.4613 48 -76.5510 49 -76.4832 50 -76.4830
51 -76.4888 52 -76.5042 53 -76.4745 54 -76.4808 55 -76.5030
56 -76.7353 57 -76.4842 58 -76.4783 59 -39.7362 60 -39.7859
61 -39.8192 62 -39.7196 63 -40.6944 64 -39.8175 65 -39.7874
66 -40.6232 67 -39.6778 68 -39.7932 69 -39.8162 70 -39.7224
71 -39.8184 72 -39.7843 73 -40.7731 74 -70.7334 75 -81.4448
76 -81.4804 77 -81.1788 78 -81.7215 79 -79.4331 80 -81.4946
E-fermi : -0.0764 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1208 2.00000
2 -25.8666 2.00000
3 -25.5608 2.00000
4 -25.4182 2.00000
5 -25.2601 2.00000
6 -24.1989 2.00000
7 -21.3028 2.00000
8 -21.2144 2.00000
9 -21.1714 2.00000
10 -21.0462 2.00000
11 -20.9726 2.00000
12 -20.8139 2.00000
13 -20.7384 2.00000
14 -20.7332 2.00000
15 -20.7120 2.00000
16 -20.6868 2.00000
17 -20.6859 2.00000
18 -20.6818 2.00000
19 -20.6784 2.00000
20 -20.2490 2.00000
21 -20.1874 2.00000
22 -20.1787 2.00000
23 -16.2854 2.00000
24 -11.8782 2.00000
25 -11.2619 2.00000
26 -10.9974 2.00000
27 -10.8088 2.00000
28 -10.7157 2.00000
29 -10.5704 2.00000
30 -10.3440 2.00000
31 -10.2814 2.00000
32 -10.1749 2.00000
33 -10.0867 2.00000
34 -9.8907 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.130 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.253 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29308.36752-34652.33906 28500.34164 85.34421 -40.71195 -45.35601
Hartree 33719.21361-28396.49355 32547.66680 22.32839 5.93129 9.23204
E(xc) -1329.16167 -1330.33348 -1328.08111 0.29370 -0.01384 -0.18709
Local -67285.24059 58790.76095-65282.52322 -100.03108 23.84928 19.03707
n-local 903.26609 905.53731 904.97834 1.73692 -4.80686 -0.28423
augment -24.98629 -20.56126 -22.34425 -1.14993 1.20661 2.65672
Kinetic 4564.42954 4545.32768 4516.24275 -10.32558 14.75924 14.04939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4448554 -13.5447456 -19.1624093 -1.8033627 0.2137753 -0.8521054
in kB 0.3388718 -10.3178074 -14.5971032 -1.3737245 0.1628449 -0.6490974
external PRESSURE = -8.1920129 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)
-----------------------------------------------------------------------------------
6.50351 7.78540 0.68955 0.002858 0.004464 -0.030007
6.50976 9.75451 4.81207 -0.020984 0.019161 0.018469
0.75584 7.78251 2.08453 0.005932 -0.005188 0.030469
0.75697 9.71137 3.44796 -0.007699 0.014012 0.000590
6.55374 13.69061 4.73346 -0.001813 -0.116891 -0.077105
0.78683 13.61137 3.33277 -0.096181 -0.125252 0.043807
6.51223 11.62443 0.70244 -0.017548 0.034449 -0.046859
6.47638 5.81253 4.79081 -0.000003 0.042933 -0.032001
0.76221 11.61426 2.07778 -0.044818 -0.003922 -0.022408
0.72786 5.79332 3.40303 0.002153 0.044356 0.040561
2.50599 16.57545 5.58690 0.504532 1.040702 0.837251
6.50650 7.79759 6.12586 0.006193 -0.007292 -0.024186
6.50796 9.72178 10.16976 0.015925 0.035497 0.009912
0.75907 7.81547 7.51335 0.010142 0.012188 0.043004
0.76415 9.79977 8.81335 -0.003586 -0.025318 -0.038579
6.50896 13.63198 10.26447 0.220533 -0.064088 -0.141042
0.80346 13.74729 8.92421 -0.200740 -1.024737 0.589468
6.51790 11.74622 6.11063 -0.002944 -0.021030 -0.069069
6.47561 5.79272 10.21519 0.006619 0.042653 -0.039529
0.75859 11.79894 7.50381 0.007737 0.020431 0.081450
0.72965 5.81520 8.83334 0.005017 0.060009 0.021161
2.67257 7.78630 0.68989 -0.003404 -0.015191 -0.032113
2.67220 9.76176 4.80839 0.026489 -0.040216 -0.004419
4.58788 7.78567 2.08478 0.000813 0.023486 0.042906
4.59412 9.71439 3.45286 0.004109 0.034357 -0.005824
2.71424 13.60022 4.66205 -0.025374 0.483287 0.335365
4.65286 13.63423 3.34356 0.053153 -0.067400 0.077292
2.68816 11.60784 0.73343 0.015540 -0.024876 0.017917
2.64401 5.80931 4.78896 0.000259 0.053390 -0.031661
4.60748 11.62773 2.09278 0.057776 -0.030139 -0.036360
4.56026 5.79879 3.40454 0.001306 0.037904 0.037575
2.67193 7.79873 6.12109 -0.004549 -0.013194 -0.028932
2.67970 9.72525 10.17631 -0.015821 -0.004500 0.001397
4.58810 7.80672 7.50836 -0.004677 -0.004162 0.023033
4.59192 9.77991 8.81185 -0.000538 0.001843 -0.033795
2.67706 13.58725 10.31486 0.025496 -0.098686 -0.115977
4.56530 13.66155 8.93404 0.096990 0.402888 -0.272408
2.67398 11.74158 6.12092 -0.018232 -0.149633 -0.023205
2.64521 5.79232 10.21645 -0.003583 0.044283 -0.036964
4.59743 11.76357 7.48618 0.005188 -0.022029 0.086440
4.55988 5.81145 8.83107 -0.001378 0.049634 0.031858
4.66426 16.69295 7.97475 0.188063 -0.174822 -0.279282
2.69486 15.00599 5.65016 -0.071998 -1.140393 -0.635098
0.85238 14.94754 2.30489 -0.026921 0.031417 -0.074236
2.56195 4.50643 5.86009 0.018248 -0.004156 0.044849
0.64383 4.48119 2.34324 0.016149 -0.008539 -0.042225
2.78377 14.91935 0.49821 0.017303 0.110120 0.170151
1.05558 15.20725 8.22575 0.324318 0.340808 -0.212461
2.56064 4.48352 0.44268 0.016061 -0.012931 0.042247
0.64668 4.52650 7.74527 0.017402 -0.008928 -0.039679
6.52888 15.03357 5.73112 -0.179785 -0.184276 0.061599
4.69957 14.96470 2.30980 -0.032572 -0.012651 -0.018412
6.39217 4.51158 5.86382 0.017583 -0.016269 0.041599
4.47772 4.48831 2.34296 0.014614 -0.018659 -0.042795
6.59591 14.94947 0.47808 0.011276 0.059081 0.038623
4.51616 15.10162 8.02368 0.108197 -0.811447 0.380006
6.39276 4.48421 0.44150 0.012464 -0.014399 0.042808
4.47700 4.51933 7.74758 0.017643 -0.013724 -0.041607
0.09407 15.01972 1.63820 0.016200 0.035478 0.033715
7.15151 4.43450 6.51892 -0.011985 -0.003095 -0.010891
1.40129 4.39857 1.68828 -0.011735 -0.002450 0.010726
2.01811 15.03029 1.14520 0.003830 0.026757 -0.002175
0.28232 15.69333 7.92192 -0.463348 0.483402 -0.248410
7.15002 4.40135 1.09676 -0.012708 -0.002937 -0.011780
1.40726 4.44300 7.09213 -0.014023 -0.000062 0.015221
7.20594 15.71779 5.61607 0.149025 0.289151 -0.065789
3.93351 15.02595 1.65099 0.000028 0.043303 -0.003531
3.32079 4.42653 6.51521 -0.014686 0.002751 -0.013101
5.23478 4.40502 1.68771 -0.011332 -0.002699 0.010507
5.83901 15.03845 1.13968 -0.031464 0.033836 0.021249
3.31797 4.40206 1.09778 -0.010162 -0.003002 -0.008748
5.23710 4.43898 7.09350 -0.011367 -0.002401 0.012110
3.23743 19.15849 7.18981 0.202214 -3.747669 -0.803732
3.68097 17.34856 6.69272 0.217011 0.564988 -1.377049
6.16770 17.18579 7.77405 0.074919 -0.178134 0.049800
2.61383 17.22132 4.15225 0.210840 0.017986 -0.284260
4.16611 17.31681 9.32553 -0.247485 0.337065 0.727674
1.04354 16.99829 6.08949 -0.191433 -0.076532 0.000850
3.17756 20.02399 7.38594 -0.318534 3.851683 0.902150
4.64769 18.07691 5.79138 -0.592739 -0.425833 0.381894
-----------------------------------------------------------------------------------
total drift: 0.041941 0.002524 0.029668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4824050706 eV
energy without entropy= -445.4856222862 energy(sigma->0) = -445.48347748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.712
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.063 1.719
5 0.705 0.923 0.156 1.784
6 0.707 0.933 0.151 1.791
7 0.724 0.938 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.723 0.944 0.060 1.728
10 0.706 0.917 0.148 1.770
11 0.631 0.964 0.498 2.094
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.706
15 0.722 0.921 0.060 1.704
16 0.709 0.921 0.148 1.778
17 0.706 0.935 0.170 1.811
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.772
20 0.724 0.920 0.056 1.699
21 0.706 0.915 0.148 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.927 0.057 1.707
25 0.722 0.932 0.062 1.717
26 0.710 0.906 0.139 1.755
27 0.708 0.930 0.151 1.789
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.148 1.769
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.771
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.941 0.154 1.803
37 0.706 0.902 0.143 1.752
38 0.722 0.931 0.058 1.711
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.148 1.769
42 0.631 0.977 0.511 2.119
43 1.242 2.963 0.006 4.211
44 1.247 2.932 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.249 2.952 0.011 4.212
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.940 0.010 4.197
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.190
56 1.237 2.966 0.005 4.208
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.154 0.006 0.000 0.161
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.152 0.006 0.000 0.158
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.163 0.010 0.001 0.174
74 0.996 2.042 0.016 3.053
75 1.474 3.752 0.006 5.232
76 1.476 3.751 0.006 5.233
77 1.475 3.758 0.006 5.239
78 1.473 3.755 0.005 5.234
79 1.471 3.783 0.010 5.264
80 1.495 3.621 0.008 5.123
--------------------------------------------------
tot 61.84 110.55 5.03 177.42
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 710.121
User time (sec): 708.341
System time (sec): 1.780
Elapsed time (sec): 710.183
Maximum memory used (kb): 1576128.
Average memory used (kb): N/A
Minor page faults: 167984
Major page faults: 0
Voluntary context switches: 7546