iterations/neb0_image02_iter61_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 21:50:41
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.101 0.541 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.458 0.192- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.35 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.356 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.212- 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 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.749- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.593 0.744- 42 1.63 37 1.65
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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.020 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.724 0.642- 74 1.05
74 0.459 0.683 0.639- 73 1.05 42 1.69 11 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.378 0.681 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.130 0.668 0.542- 11 1.62
79 0.443 0.792 0.651- 80 1.63
80 0.576 0.784 0.535- 79 1.63
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)
0.848344220 0.307049900 0.063210490
0.848470970 0.385232030 0.444833140
0.098246980 0.306963960 0.193210620
0.098232590 0.383216420 0.318130950
0.854876640 0.540850150 0.435877860
0.102718850 0.537137640 0.307725430
0.850783280 0.458502630 0.064752900
0.844855960 0.229159560 0.442099960
0.099181510 0.458262110 0.192957080
0.094773910 0.228430250 0.314198160
0.336042630 0.656148470 0.525683480
0.848652740 0.307605340 0.564552380
0.849380930 0.383630810 0.938995510
0.098773490 0.307994300 0.693517610
0.099197040 0.386031330 0.812173410
0.851096920 0.537281790 0.949280930
0.100953080 0.541277980 0.823852020
0.850050340 0.463971790 0.562892980
0.844858310 0.228384120 0.942577640
0.098791750 0.464720290 0.693235420
0.094985320 0.229240250 0.814918560
0.348110550 0.306915650 0.063236870
0.348557680 0.384987570 0.444344600
0.598218310 0.306982640 0.193085280
0.598777180 0.383361910 0.317808390
0.354372900 0.538731500 0.432635380
0.606484650 0.537510730 0.307831330
0.349667110 0.457922430 0.066881360
0.344825050 0.229081290 0.442018880
0.601542960 0.458499870 0.192427100
0.594793090 0.228459730 0.314171090
0.348534380 0.307536510 0.564252910
0.348875290 0.383484270 0.939305670
0.598463080 0.307675900 0.693344160
0.599124240 0.385415810 0.812534460
0.349203140 0.536403600 0.951536190
0.598435060 0.538373150 0.825592700
0.348743020 0.463197180 0.563665550
0.344844690 0.228324170 0.942691060
0.599596790 0.463520420 0.692298450
0.594780060 0.229122990 0.814918730
0.599129570 0.657687060 0.743477440
0.355676970 0.592266770 0.520058700
0.111176260 0.589676910 0.212487390
0.334020990 0.177833500 0.541311940
0.083789270 0.176755190 0.216047040
0.361965320 0.588745240 0.046697510
0.119870390 0.597773350 0.748928230
0.333904380 0.176737470 0.041045120
0.084080080 0.178284530 0.714773140
0.848358270 0.594646270 0.522583390
0.613950720 0.589670510 0.211688920
0.833891710 0.177957500 0.541532240
0.583960330 0.176779300 0.216023980
0.861602250 0.589795840 0.044369260
0.593357470 0.593493580 0.744396670
0.833957010 0.176797670 0.040974040
0.583959340 0.178137560 0.714899270
0.011527520 0.593288810 0.152061500
0.933128810 0.174700400 0.601730720
0.182729460 0.173299440 0.155815440
0.262011020 0.593552620 0.106308330
0.020360170 0.621873170 0.738881080
0.932868330 0.173382170 0.101262110
0.183384700 0.174853350 0.654675460
0.940403680 0.621365650 0.518223020
0.512799230 0.593434020 0.152410680
0.433205910 0.174513210 0.601511870
0.682876620 0.173377430 0.155753290
0.761671710 0.593773290 0.104645140
0.432829660 0.173340020 0.101313890
0.683259250 0.174822250 0.654756540
0.451317320 0.723815360 0.642407600
0.458865690 0.682611530 0.638858880
0.800281340 0.673682650 0.719736760
0.377520750 0.680512830 0.392780490
0.560433560 0.679872670 0.879008190
0.129556790 0.668095900 0.541534730
0.443491720 0.792253290 0.651483190
0.575652310 0.784377550 0.534541530
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)
0.84834422 0.30704990 0.06321049
0.84847097 0.38523203 0.44483314
0.09824698 0.30696396 0.19321062
0.09823259 0.38321642 0.31813095
0.85487664 0.54085015 0.43587786
0.10271885 0.53713764 0.30772543
0.85078328 0.45850263 0.06475290
0.84485596 0.22915956 0.44209996
0.09918151 0.45826211 0.19295708
0.09477391 0.22843025 0.31419816
0.33604263 0.65614847 0.52568348
0.84865274 0.30760534 0.56455238
0.84938093 0.38363081 0.93899551
0.09877349 0.30799430 0.69351761
0.09919704 0.38603133 0.81217341
0.85109692 0.53728179 0.94928093
0.10095308 0.54127798 0.82385202
0.85005034 0.46397179 0.56289298
0.84485831 0.22838412 0.94257764
0.09879175 0.46472029 0.69323542
0.09498532 0.22924025 0.81491856
0.34811055 0.30691565 0.06323687
0.34855768 0.38498757 0.44434460
0.59821831 0.30698264 0.19308528
0.59877718 0.38336191 0.31780839
0.35437290 0.53873150 0.43263538
0.60648465 0.53751073 0.30783133
0.34966711 0.45792243 0.06688136
0.34482505 0.22908129 0.44201888
0.60154296 0.45849987 0.19242710
0.59479309 0.22845973 0.31417109
0.34853438 0.30753651 0.56425291
0.34887529 0.38348427 0.93930567
0.59846308 0.30767590 0.69334416
0.59912424 0.38541581 0.81253446
0.34920314 0.53640360 0.95153619
0.59843506 0.53837315 0.82559270
0.34874302 0.46319718 0.56366555
0.34484469 0.22832417 0.94269106
0.59959679 0.46352042 0.69229845
0.59478006 0.22912299 0.81491873
0.59912957 0.65768706 0.74347744
0.35567697 0.59226677 0.52005870
0.11117626 0.58967691 0.21248739
0.33402099 0.17783350 0.54131194
0.08378927 0.17675519 0.21604704
0.36196532 0.58874524 0.04669751
0.11987039 0.59777335 0.74892823
0.33390438 0.17673747 0.04104512
0.08408008 0.17828453 0.71477314
0.84835827 0.59464627 0.52258339
0.61395072 0.58967051 0.21168892
0.83389171 0.17795750 0.54153224
0.58396033 0.17677930 0.21602398
0.86160225 0.58979584 0.04436926
0.59335747 0.59349358 0.74439667
0.83395701 0.17679767 0.04097404
0.58395934 0.17813756 0.71489927
0.01152752 0.59328881 0.15206150
0.93312881 0.17470040 0.60173072
0.18272946 0.17329944 0.15581544
0.26201102 0.59355262 0.10630833
0.02036017 0.62187317 0.73888108
0.93286833 0.17338217 0.10126211
0.18338470 0.17485335 0.65467546
0.94040368 0.62136565 0.51822302
0.51279923 0.59343402 0.15241068
0.43320591 0.17451321 0.60151187
0.68287662 0.17337743 0.15575329
0.76167171 0.59377329 0.10464514
0.43282966 0.17334002 0.10131389
0.68325925 0.17482225 0.65475654
0.45131732 0.72381536 0.64240760
0.45886569 0.68261153 0.63885888
0.80028134 0.67368265 0.71973676
0.37752075 0.68051283 0.39278049
0.56043356 0.67987267 0.87900819
0.12955679 0.66809590 0.54153473
0.44349172 0.79225329 0.65148319
0.57565231 0.78437755 0.53454153
position of ions in cartesian coordinates (Angst):
6.50094659 7.77640718 0.68502851
6.50191789 9.75646344 4.82077239
0.75287643 7.77423064 2.09387372
0.75276616 9.70541570 3.44766782
6.55100518 13.69767907 4.72372170
0.78714482 13.60365530 3.33490049
6.51963735 11.61212931 0.70174401
6.47421571 5.80374085 4.79115221
0.76003783 11.60603785 2.09112604
0.72626195 5.78527020 3.40504715
2.57512828 16.61774738 5.69696855
6.50331081 7.79047436 6.11820093
6.50889100 9.71591062 10.17613848
0.75691113 7.80032524 7.51583065
0.76015684 9.77670667 8.80173441
6.52204081 13.60730607 10.28760425
0.77361355 13.70851438 8.92829854
6.51402076 11.75064235 6.10021758
6.47423372 5.78410190 10.21495895
0.75705106 11.76959901 7.51277249
0.72788201 5.80578442 8.83148431
2.66760596 7.77300714 0.68531440
2.67103236 9.75027220 4.81547796
4.58420673 7.77470374 2.09251538
4.58848941 9.70910041 3.44417215
2.71559497 13.64402172 4.68858210
4.64755252 13.61310425 3.33604816
2.67953403 11.59743505 0.72481069
2.64242884 5.80175857 4.79027353
4.60968386 11.61205941 2.08538251
4.55795893 5.78601681 3.40475379
2.67085381 7.78873116 6.11495549
2.67346623 9.71219932 10.17949977
4.58608243 7.79226138 7.51395093
4.59114896 9.76111789 8.80564720
2.67597858 13.58506485 10.31204509
4.58586771 13.63494607 8.94716274
2.67245264 11.73102442 6.10859012
2.64257934 5.78258359 10.21618812
4.59477016 11.73921086 7.50261830
4.55785908 5.80281467 8.83148616
4.59118981 16.65671402 8.05725832
2.72558819 14.99986667 5.63601135
0.85195480 14.93427536 2.30278109
2.55963625 4.50384679 5.86633823
0.64208555 4.47653729 2.34135794
2.77377644 14.91067970 0.50607306
0.91857879 15.13932742 8.11632995
2.55874265 4.47608851 0.44481664
0.64431406 4.51526966 7.74618236
6.50105426 15.06013036 5.66337207
4.70476576 14.93411327 2.29412787
6.39019556 4.50698724 5.86872568
4.47494640 4.47714791 2.34110804
6.60254420 14.93728740 0.48084121
4.54695763 15.03093711 8.06722026
6.39069596 4.47761315 0.44404632
4.47493882 4.51154747 7.74754926
0.08833654 15.02575106 1.64793001
7.15065938 4.42449727 6.52111226
1.40027412 4.38901628 1.68861244
2.00781665 15.03243236 1.15209101
0.15602202 15.74968428 8.00744637
7.14866330 4.39111151 1.09740381
1.40529529 4.42837091 7.09488818
7.20640744 15.73683073 5.61611761
3.92963178 15.02942868 1.65171417
3.31970021 4.41975646 6.51874053
5.23295183 4.39099147 1.68793890
5.83676648 15.03802110 1.13406659
3.31681697 4.39004401 1.09796497
5.23588396 4.42758327 7.09576686
3.45848975 18.33149257 6.96193819
3.51633367 17.28795613 6.92347979
6.13263594 17.06182153 7.79997440
2.89297926 17.23480404 4.25666429
4.29465841 17.21859121 9.52604030
0.99280664 16.92033038 5.86875267
3.39852140 20.06476527 7.06029272
4.41128122 19.86530271 5.79296554
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2349
Maximum index for augmentation-charges 4211 (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) : 0.2096635E+04 (-0.1159952E+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 = 22046.87108106
-Hartree energ DENC = -36229.98700617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78047492
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02360918
eigenvalues EBANDS = -530.14029249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.63521939 eV
energy without entropy = 2096.61161021 energy(sigma->0) = 2096.62734967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235523E+04 (-0.2148199E+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 = 22046.87108106
-Hartree energ DENC = -36229.98700617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78047492
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00547267
eigenvalues EBANDS = -2765.64469140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.88731603 eV
energy without entropy = -138.89278870 energy(sigma->0) = -138.88914025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3229617E+03 (-0.3193063E+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 = 22046.87108106
-Hartree energ DENC = -36229.98700617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78047492
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01674866
eigenvalues EBANDS = -3088.61767374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84902238 eV
energy without entropy = -461.86577104 energy(sigma->0) = -461.85460527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1358874E+02 (-0.1328906E+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 = 22046.87108106
-Hartree energ DENC = -36229.98700617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78047492
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01728498
eigenvalues EBANDS = -3102.17238303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43776531 eV
energy without entropy = -475.42048033 energy(sigma->0) = -475.43200365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5501079E+00 (-0.5497118E+00)
number of electron 325.9999594 magnetization
augmentation part 12.3537297 magnetization
Broyden mixing:
rms(total) = 0.43423E+01 rms(broyden)= 0.43392E+01
rms(prec ) = 0.45485E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36229.98700617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78047492
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02134028
eigenvalues EBANDS = -3102.71843564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98787322 eV
energy without entropy = -475.96653294 energy(sigma->0) = -475.98075979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1861450E+02 (-0.1984508E+02)
number of electron 325.9999689 magnetization
augmentation part 7.8788616 magnetization
Broyden mixing:
rms(total) = 0.41188E+01 rms(broyden)= 0.41169E+01
rms(prec ) = 0.45184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36616.21008606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13005866
PAW double counting = 19963.23939825 -19294.87516562
entropy T*S EENTRO = 0.02090960
eigenvalues EBANDS = -2718.43144298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.37337289 eV
energy without entropy = -457.39428249 energy(sigma->0) = -457.38034276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5374654E+01 (-0.4205601E+01)
number of electron 325.9999632 magnetization
augmentation part 9.6024209 magnetization
Broyden mixing:
rms(total) = 0.21970E+01 rms(broyden)= 0.21944E+01
rms(prec ) = 0.23376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
1.1618 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36655.70363922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52936702
PAW double counting = 23582.08335712 -22911.67641839
entropy T*S EENTRO = -0.02007655
eigenvalues EBANDS = -2673.96426429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.99871905 eV
energy without entropy = -451.97864250 energy(sigma->0) = -451.99202687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6620416E+01 (-0.9878627E+00)
number of electron 325.9999643 magnetization
augmentation part 9.1752778 magnetization
Broyden mixing:
rms(total) = 0.10883E+01 rms(broyden)= 0.10816E+01
rms(prec ) = 0.11138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
1.4257 0.9117 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36700.21490127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37141559
PAW double counting = 29100.80907137 -28431.34257825
entropy T*S EENTRO = -0.03345704
eigenvalues EBANDS = -2626.72080863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37830296 eV
energy without entropy = -445.34484592 energy(sigma->0) = -445.36715061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6403817E+00 (-0.4321611E+00)
number of electron 325.9999647 magnetization
augmentation part 9.1070961 magnetization
Broyden mixing:
rms(total) = 0.71646E+00 rms(broyden)= 0.71357E+00
rms(prec ) = 0.73436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
1.6725 0.3730 0.8259 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36727.44490257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54825136
PAW double counting = 32468.03603055 -31798.82548524
entropy T*S EENTRO = -0.02724998
eigenvalues EBANDS = -2601.77752067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73792127 eV
energy without entropy = -444.71067129 energy(sigma->0) = -444.72883794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3301729E+00 (-0.1033827E+00)
number of electron 325.9999646 magnetization
augmentation part 9.1826286 magnetization
Broyden mixing:
rms(total) = 0.28346E+00 rms(broyden)= 0.28188E+00
rms(prec ) = 0.29426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.2318 1.0654 1.0654 0.3727 0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36744.66176927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27456420
PAW double counting = 33898.52602476 -33229.28996970
entropy T*S EENTRO = -0.02388331
eigenvalues EBANDS = -2585.98567027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40774833 eV
energy without entropy = -444.38386502 energy(sigma->0) = -444.39978723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2343718E-01 (-0.2729622E-01)
number of electron 325.9999647 magnetization
augmentation part 9.1144839 magnetization
Broyden mixing:
rms(total) = 0.14540E+00 rms(broyden)= 0.14514E+00
rms(prec ) = 0.15194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.3447 1.6297 0.3735 0.8469 0.8469 0.6455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36760.53916861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05066405
PAW double counting = 35145.33518668 -34476.00127241
entropy T*S EENTRO = -0.02144132
eigenvalues EBANDS = -2571.96123482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38431116 eV
energy without entropy = -444.36286984 energy(sigma->0) = -444.37716405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4794092E-03 (-0.7551790E-02)
number of electron 325.9999646 magnetization
augmentation part 9.1843132 magnetization
Broyden mixing:
rms(total) = 0.11266E+00 rms(broyden)= 0.11138E+00
rms(prec ) = 0.12616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.2465 1.7005 0.9494 0.9494 0.3740 0.5883 0.5883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36762.40561325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23125644
PAW double counting = 35119.18553055 -34449.67860339
entropy T*S EENTRO = -0.03157728
eigenvalues EBANDS = -2570.43778009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38383175 eV
energy without entropy = -444.35225447 energy(sigma->0) = -444.37330599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3967055E-02 (-0.2234048E-02)
number of electron 325.9999647 magnetization
augmentation part 9.1118389 magnetization
Broyden mixing:
rms(total) = 0.82307E-01 rms(broyden)= 0.80923E-01
rms(prec ) = 0.86715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
2.3468 2.3468 0.9642 0.9642 0.7949 0.6558 0.3753 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36761.17358885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25132024
PAW double counting = 35062.45567287 -34392.94999022
entropy T*S EENTRO = -0.02290225
eigenvalues EBANDS = -2571.69333175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37986469 eV
energy without entropy = -444.35696244 energy(sigma->0) = -444.37223061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1624545E-02 (-0.1253628E-02)
number of electron 325.9999646 magnetization
augmentation part 9.1526224 magnetization
Broyden mixing:
rms(total) = 0.26122E-01 rms(broyden)= 0.25638E-01
rms(prec ) = 0.29945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.4063 2.4063 1.3050 0.9914 0.9914 0.8297 0.6505 0.3761 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36761.53790365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26594719
PAW double counting = 34936.23353487 -34266.65487301
entropy T*S EENTRO = -0.01904972
eigenvalues EBANDS = -2571.42210019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38148924 eV
energy without entropy = -444.36243952 energy(sigma->0) = -444.37513933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2902004E-02 (-0.3041035E-03)
number of electron 325.9999646 magnetization
augmentation part 9.1548689 magnetization
Broyden mixing:
rms(total) = 0.20117E-01 rms(broyden)= 0.20110E-01
rms(prec ) = 0.23474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
2.6219 1.9806 1.9806 1.0126 1.0126 0.8712 0.8712 0.6524 0.3759 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36762.44952380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33050758
PAW double counting = 34921.38191898 -34251.80576940
entropy T*S EENTRO = -0.01913001
eigenvalues EBANDS = -2570.57534986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38439124 eV
energy without entropy = -444.36526123 energy(sigma->0) = -444.37801457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1985879E-02 (-0.8477297E-04)
number of electron 325.9999646 magnetization
augmentation part 9.1439195 magnetization
Broyden mixing:
rms(total) = 0.57334E-02 rms(broyden)= 0.53731E-02
rms(prec ) = 0.78523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
3.0777 2.2476 2.2476 1.0106 1.0106 0.9990 0.8629 0.8629 0.6476 0.3759
0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36763.14650230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37874680
PAW double counting = 34933.10514286 -34263.53720056
entropy T*S EENTRO = -0.01929795
eigenvalues EBANDS = -2569.92022124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38637712 eV
energy without entropy = -444.36707917 energy(sigma->0) = -444.37994447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3220981E-02 (-0.6708567E-04)
number of electron 325.9999647 magnetization
augmentation part 9.1390478 magnetization
Broyden mixing:
rms(total) = 0.13065E-01 rms(broyden)= 0.12970E-01
rms(prec ) = 0.14287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
3.1960 2.3182 2.3182 1.0325 1.0325 1.1778 1.0148 0.8573 0.8573 0.6466
0.3759 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36763.62633976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39278646
PAW double counting = 34918.48254452 -34248.91477083
entropy T*S EENTRO = -0.01984706
eigenvalues EBANDS = -2569.45692671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38959810 eV
energy without entropy = -444.36975104 energy(sigma->0) = -444.38298241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1561578E-02 (-0.3769576E-04)
number of electron 325.9999646 magnetization
augmentation part 9.1463088 magnetization
Broyden mixing:
rms(total) = 0.35933E-02 rms(broyden)= 0.34271E-02
rms(prec ) = 0.44835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
3.5243 2.3874 2.3874 1.0731 1.0731 1.1276 1.1276 0.8581 0.8581 0.7856
0.6504 0.3759 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36763.85680055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38393695
PAW double counting = 34913.19192521 -34243.62086035
entropy T*S EENTRO = -0.01919481
eigenvalues EBANDS = -2569.22312139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39115968 eV
energy without entropy = -444.37196487 energy(sigma->0) = -444.38476141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1282722E-02 (-0.1778256E-04)
number of electron 325.9999646 magnetization
augmentation part 9.1461536 magnetization
Broyden mixing:
rms(total) = 0.18865E-02 rms(broyden)= 0.18834E-02
rms(prec ) = 0.24875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
4.1764 2.6636 2.4890 1.8018 1.0088 1.0088 1.0656 0.9677 0.9677 0.8070
0.8070 0.6472 0.3759 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36764.06742996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38868589
PAW double counting = 34916.21908262 -34246.64831930
entropy T*S EENTRO = -0.01928997
eigenvalues EBANDS = -2569.01812695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39244240 eV
energy without entropy = -444.37315243 energy(sigma->0) = -444.38601241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1092414E-02 (-0.1268513E-04)
number of electron 325.9999646 magnetization
augmentation part 9.1460411 magnetization
Broyden mixing:
rms(total) = 0.16185E-02 rms(broyden)= 0.16180E-02
rms(prec ) = 0.19261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
5.2965 2.7732 2.3265 2.0760 1.0468 1.0468 1.1211 1.1211 0.9856 0.9856
0.8086 0.8086 0.6475 0.3759 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36764.26933635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38843501
PAW double counting = 34922.12164288 -34252.55094834
entropy T*S EENTRO = -0.01927742
eigenvalues EBANDS = -2568.81700586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39353481 eV
energy without entropy = -444.37425739 energy(sigma->0) = -444.38710901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.3758114E-03 (-0.3837567E-05)
number of electron 325.9999646 magnetization
augmentation part 9.1451038 magnetization
Broyden mixing:
rms(total) = 0.76933E-03 rms(broyden)= 0.74551E-03
rms(prec ) = 0.88214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
6.0353 2.9449 2.3316 2.3316 1.3059 1.3059 0.9991 0.9991 0.9990 0.9990
0.3759 0.4253 0.6477 0.8431 0.8431 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36764.37054422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38962264
PAW double counting = 34923.05826436 -34253.48760257
entropy T*S EENTRO = -0.01936273
eigenvalues EBANDS = -2568.71724339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39391063 eV
energy without entropy = -444.37454790 energy(sigma->0) = -444.38745638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1626258E-03 (-0.1557766E-05)
number of electron 325.9999646 magnetization
augmentation part 9.1451476 magnetization
Broyden mixing:
rms(total) = 0.60540E-03 rms(broyden)= 0.60506E-03
rms(prec ) = 0.66634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
6.3672 3.0166 2.3612 2.1963 1.1767 1.1767 1.0553 1.0553 1.1795 1.1795
0.3759 0.4253 1.0047 1.0047 0.6475 0.8001 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36764.42141694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38959576
PAW double counting = 34923.84154741 -34254.27076023
entropy T*S EENTRO = -0.01934190
eigenvalues EBANDS = -2568.66665263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39407325 eV
energy without entropy = -444.37473136 energy(sigma->0) = -444.38762595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5530563E-04 (-0.4928369E-06)
number of electron 325.9999646 magnetization
augmentation part 9.1456247 magnetization
Broyden mixing:
rms(total) = 0.12896E-02 rms(broyden)= 0.12846E-02
rms(prec ) = 0.13989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
6.8455 3.1604 2.5899 2.5899 1.7096 1.2312 1.2312 1.0016 1.0016 0.3759
0.4253 1.0154 1.0154 1.0470 1.0470 0.6476 0.8114 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36764.43072716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38858329
PAW double counting = 34922.78928067 -34253.21833003
entropy T*S EENTRO = -0.01929762
eigenvalues EBANDS = -2568.65659298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39412856 eV
energy without entropy = -444.37483094 energy(sigma->0) = -444.38769602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.6097226E-04 (-0.7257533E-06)
number of electron 325.9999646 magnetization
augmentation part 9.1455352 magnetization
Broyden mixing:
rms(total) = 0.78985E-03 rms(broyden)= 0.78908E-03
rms(prec ) = 0.85034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
7.0616 3.2037 2.5962 2.5962 1.8134 1.1123 1.1123 1.0648 1.0648 1.2158
1.2158 0.3759 0.4253 0.9508 0.9508 0.6476 0.8123 0.8123 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36764.42263358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38704413
PAW double counting = 34920.92084845 -34251.34968286
entropy T*S EENTRO = -0.01932186
eigenvalues EBANDS = -2568.66339908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39418953 eV
energy without entropy = -444.37486766 energy(sigma->0) = -444.38774891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8150426E-05 (-0.1277468E-06)
number of electron 325.9999646 magnetization
augmentation part 9.1455352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.87108106
-Hartree energ DENC = -36764.43191520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38748455
PAW double counting = 34921.29321143 -34251.72218313
entropy T*S EENTRO = -0.01933703
eigenvalues EBANDS = -2568.65441356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39419768 eV
energy without entropy = -444.37486065 energy(sigma->0) = -444.38775200
--------------------------------------------------------------------------------------------------------
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 -89.5862 2 -89.6279 3 -89.5845 4 -89.5981 5 -89.7212
6 -89.7374 7 -89.4593 8 -89.9318 9 -89.4592 10 -89.9245
11 -90.5546 12 -89.5604 13 -89.6025 14 -89.5670 15 -89.6414
16 -89.7191 17 -89.7200 18 -89.5689 19 -89.9240 20 -89.5765
21 -89.9326 22 -89.5816 23 -89.6357 24 -89.5843 25 -89.5989
26 -89.8622 27 -89.7103 28 -89.4345 29 -89.9321 30 -89.4540
31 -89.9235 32 -89.5644 33 -89.6014 34 -89.5641 35 -89.6408
36 -89.6653 37 -89.8399 38 -89.5910 39 -89.9202 40 -89.6004
41 -89.9297 42 -90.4926 43 -76.5699 44 -76.5907 45 -76.7262
46 -76.7318 47 -76.5128 48 -76.3575 49 -76.7292 50 -76.7286
51 -76.2939 52 -76.5321 53 -76.7244 54 -76.7295 55 -76.5681
56 -76.5256 57 -76.7316 58 -76.7236 59 -39.8009 60 -40.0356
61 -40.0665 62 -39.7421 63 -40.2054 64 -40.0644 65 -40.0363
66 -40.1664 67 -39.7092 68 -40.0398 69 -40.0647 70 -39.7351
71 -40.0641 72 -40.0327 73 -38.5654 74 -68.4212 75 -80.8123
76 -80.5451 77 -80.5703 78 -81.0386 79 -79.9523 80 -79.6757
E-fermi : -0.5560 XC(G=0): -5.5561 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3029 2.00000
2 -25.1344 2.00000
3 -24.6030 2.00000
4 -24.5657 2.00000
5 -24.0903 2.00000
6 -21.4662 2.00000
7 -21.4227 2.00000
8 -21.3567 2.00000
9 -20.9350 2.00000
10 -20.9344 2.00000
11 -20.9317 2.00000
12 -20.9289 2.00000
13 -20.9190 2.00000
14 -20.7844 2.00000
15 -20.7601 2.00000
16 -20.7089 2.00000
17 -20.6262 2.00000
18 -20.5843 2.00000
19 -20.5549 2.00000
20 -20.4952 2.00000
21 -20.4341 2.00000
22 -20.2138 2.00000
23 -16.4740 2.00000
24 -12.1143 2.00000
25 -11.4432 2.00000
26 -11.1232 2.00000
27 -11.0399 2.00000
28 -10.7337 2.00000
29 -10.7193 2.00000
30 -10.4887 2.00000
31 -10.4215 2.00000
32 -10.2324 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
19.162 26.739 0.001 0.001 0.000 0.003 0.002 0.000
26.739 37.317 0.002 0.002 0.000 0.004 0.003 0.000
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0.001 0.002 -0.000 4.291 -0.000 -0.001 8.001 -0.000
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0.003 0.004 8.001 -0.001 -0.000 14.930 -0.001 -0.000
0.002 0.003 -0.001 8.001 -0.000 -0.001 14.930 -0.000
0.000 0.000 -0.000 -0.000 8.001 -0.000 -0.000 14.930
total augmentation occupancy for first ion, spin component: 1
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0.001 -0.001 -0.003 -0.002 -0.635 0.001 0.000 0.149
------------------------ 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 28005.17890-33466.47521 27508.10184 96.03669 -105.58852 -147.17600
Hartree 32439.96665-27196.95086 31521.38376 83.78186 -105.22993 -93.61847
E(xc) -1327.93476 -1329.51842 -1327.33888 0.09203 0.00894 -0.21008
Local -64695.56582 56385.37268-63255.93961 -192.72949 214.87718 217.51922
n-local 896.92884 907.60348 909.56432 -2.52121 1.43846 0.35698
augment -25.88188 -17.44316 -26.40665 1.25874 -0.80104 5.16761
Kinetic 4559.54382 4555.34286 4506.28020 13.95461 -5.42063 16.71668
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2075967 -17.5119682 -19.7983583 -0.1267724 -0.7155531 -1.2440553
in kB -2.4434098 -13.3398678 -15.0815419 -0.0965698 -0.5450777 -0.9476681
external PRESSURE = -10.2882732 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)
-----------------------------------------------------------------------------------
6.50095 7.77641 0.68503 -0.000579 0.000522 0.010973
6.50192 9.75646 4.82077 -0.008811 -0.014800 0.001204
0.75288 7.77423 2.09387 -0.004511 -0.003484 -0.008143
0.75277 9.70542 3.44767 -0.013281 -0.027074 0.001013
6.55101 13.69768 4.72372 -0.019700 -0.030251 -0.029959
0.78714 13.60366 3.33490 0.028245 0.011610 0.050254
6.51964 11.61213 0.70174 -0.020162 -0.012152 -0.009391
6.47422 5.80374 4.79115 -0.001819 0.002059 -0.003744
0.76004 11.60604 2.09113 0.025729 -0.016167 0.024099
0.72626 5.78527 3.40505 -0.001258 0.009517 -0.003089
2.57513 16.61775 5.69697 0.025175 -0.009555 -0.126010
6.50331 7.79047 6.11820 0.001228 0.000098 -0.005228
6.50889 9.71591 10.17614 0.000956 -0.039894 -0.003755
0.75691 7.80033 7.51583 -0.004119 -0.016615 -0.007733
0.76016 9.77671 8.80173 0.006909 -0.017192 0.004084
6.52204 13.60731 10.28760 0.024449 -0.015023 -0.025110
0.77361 13.70851 8.92830 -0.000818 -0.179296 0.072750
6.51402 11.75064 6.10022 -0.006158 -0.008570 0.012080
6.47423 5.78410 10.21496 0.004912 0.015906 0.006011
0.75705 11.76960 7.51277 -0.002901 0.037928 0.026614
0.72788 5.80578 8.83148 0.000111 0.004468 0.002304
2.66761 7.77301 0.68531 0.008513 0.003273 0.007467
2.67103 9.75027 4.81548 0.003968 -0.002286 -0.010664
4.58421 7.77470 2.09252 0.003712 0.006589 -0.002578
4.58849 9.70910 3.44417 0.017896 -0.026073 -0.012134
2.71559 13.64402 4.68858 0.010683 -0.029083 -0.004688
4.64755 13.61310 3.33605 -0.043256 0.018706 0.044346
2.67953 11.59744 0.72481 0.011460 0.005001 -0.034891
2.64243 5.80176 4.79027 0.005221 -0.002964 -0.005135
4.60968 11.61206 2.08538 -0.022971 0.013093 0.047290
4.55796 5.78602 3.40475 0.006546 0.013852 -0.005678
2.67085 7.78873 6.11496 0.000270 -0.020169 0.008404
2.67347 9.71220 10.17950 0.001010 -0.018145 0.009464
4.58608 7.79226 7.51395 0.006284 -0.012431 -0.004727
4.59115 9.76112 8.80565 -0.002180 -0.008543 0.013709
2.67598 13.58506 10.31205 -0.006358 -0.011081 -0.024120
4.58587 13.63495 8.94716 -0.029369 0.002126 -0.003533
2.67245 11.73102 6.10859 0.007250 0.039337 -0.007453
2.64258 5.78258 10.21619 0.000014 0.008353 0.006419
4.59477 11.73921 7.50262 0.006122 0.021928 0.015936
4.55786 5.80281 8.83149 0.002905 -0.005536 0.005180
4.59119 16.65671 8.05726 0.100605 -0.073349 0.093114
2.72559 14.99987 5.63601 0.057998 0.007430 -0.019977
0.85195 14.93428 2.30278 -0.005397 -0.003336 -0.004388
2.55964 4.50385 5.86634 -0.000543 -0.006330 0.008029
0.64209 4.47654 2.34136 0.002409 0.000525 -0.002360
2.77378 14.91068 0.50607 0.016987 0.006641 0.023333
0.91858 15.13933 8.11633 -0.229194 0.296949 -0.088335
2.55874 4.47609 0.44482 0.000285 -0.006493 0.002895
0.64431 4.51527 7.74618 -0.000242 -0.001494 -0.004939
6.50105 15.06013 5.66337 -0.082544 -0.056834 -0.001734
4.70477 14.93411 2.29413 0.000920 -0.019428 -0.004341
6.39020 4.50699 5.86873 0.001802 -0.002232 0.005536
4.47495 4.47715 2.34111 0.002341 0.000532 -0.001350
6.60254 14.93729 0.48084 0.000802 0.001610 0.004943
4.54696 15.03094 8.06722 -0.032600 0.028616 -0.024927
6.39070 4.47761 0.44405 0.002639 0.003718 -0.000144
4.47494 4.51155 7.74755 0.000283 -0.009171 -0.005421
0.08834 15.02575 1.64793 -0.007518 0.012831 0.001367
7.15066 4.42450 6.52111 0.002336 -0.000088 0.000405
1.40027 4.38902 1.68861 0.001111 0.002380 0.002729
2.00782 15.03243 1.15209 -0.000835 -0.014294 -0.008240
0.15602 15.74968 8.00745 0.155767 -0.160863 0.032216
7.14866 4.39111 1.09740 -0.001130 0.002310 -0.003346
1.40530 4.42837 7.09489 0.001518 0.002851 0.002064
7.20641 15.73683 5.61612 0.041997 0.058494 -0.015508
3.92963 15.02943 1.65171 0.007056 0.005289 0.010483
3.31970 4.41976 6.51874 0.001966 0.002730 0.000689
5.23295 4.39099 1.68794 -0.000668 0.000866 0.002546
5.83677 15.03802 1.13407 -0.006689 0.013055 0.008495
3.31682 4.39004 1.09796 0.000608 0.001072 -0.001799
5.23588 4.42758 7.09577 0.001280 -0.000232 0.001050
3.45849 18.33149 6.96194 0.009320 -0.058977 -0.014306
3.51633 17.28796 6.92348 -0.107065 0.142714 -0.006748
6.13264 17.06182 7.79997 -0.042698 -0.003482 0.026326
2.89298 17.23480 4.25666 0.035807 -0.055457 0.086914
4.29466 17.21859 9.52604 0.004669 -0.026224 -0.096170
0.99281 16.92033 5.86875 0.007795 0.063272 0.003638
3.39852 20.06477 7.06029 0.009340 0.027710 -0.015315
4.41128 19.86530 5.79297 0.028163 0.128710 -0.029262
-----------------------------------------------------------------------------------
total drift: 0.040063 0.025817 -0.000006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3941976798 eV
energy without entropy= -444.3748606470 energy(sigma->0) = -444.38775200
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.057 1.705
2 0.723 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.926 0.164 1.795
6 0.709 0.929 0.151 1.790
7 0.725 0.942 0.060 1.728
8 0.706 0.915 0.148 1.769
9 0.725 0.943 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.953 0.482 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.152 1.791
17 0.705 0.926 0.165 1.796
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.917 0.165 1.786
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.729
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.794
37 0.704 0.920 0.167 1.792
38 0.724 0.922 0.056 1.703
39 0.706 0.918 0.149 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.068
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.940 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.198
52 1.247 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.218
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 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.148
74 0.959 2.265 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.756 0.005 5.232
79 1.503 3.558 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 714.297
User time (sec): 712.525
System time (sec): 1.772
Elapsed time (sec): 714.354
Maximum memory used (kb): 1571884.
Average memory used (kb): N/A
Minor page faults: 166335
Major page faults: 0
Voluntary context switches: 7503