iterations/neb0_image02_iter35_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 16:04:06
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 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
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 28 2.36 6 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.525- 76 1.60 78 1.62 43 1.62 74 1.68
12 0.848 0.308 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 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 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
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 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 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 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 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 0.600 0.458 0.194- 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 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 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 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.742- 77 1.60 75 1.62 56 1.63 74 1.68
43 0.361 0.593 0.519- 11 1.62 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.747- 63 0.97 17 1.67
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 0.522- 66 0.98 5 1.66
52 0.614 0.589 0.211- 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 0.589 0.044- 70 1.01 16 1.69
56 0.593 0.594 0.743- 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 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.025 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.520- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 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 0.456 0.724 0.640- 74 1.04
74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68
75 0.804 0.674 0.722- 42 1.62
76 0.377 0.680 0.390- 11 1.60
77 0.560 0.681 0.877- 42 1.60
78 0.132 0.670 0.545- 11 1.62
79 0.435 0.792 0.659- 80 1.65
80 0.571 0.780 0.545- 79 1.65
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)
0.848117430 0.306895370 0.063234630
0.848402630 0.385099890 0.444675010
0.097998040 0.306845120 0.192994660
0.098227780 0.383041840 0.317932320
0.854604100 0.540987600 0.435495230
0.103695240 0.537363060 0.308460550
0.849173100 0.458266550 0.065113010
0.844590940 0.229084750 0.442029260
0.099448770 0.458308440 0.192947940
0.094523850 0.228388540 0.314152670
0.337516170 0.656944150 0.524546190
0.848367490 0.307506760 0.564452130
0.849143640 0.383344350 0.938993370
0.098342540 0.307779600 0.693466970
0.099249760 0.385817120 0.812281790
0.849100060 0.537116460 0.948537120
0.099105310 0.541073640 0.823242830
0.849962280 0.463989600 0.562542020
0.844651560 0.228323970 0.942655230
0.098840710 0.464711150 0.693171220
0.094668450 0.229140500 0.815001260
0.347996970 0.306873320 0.063274240
0.348671360 0.384940090 0.444310850
0.598062930 0.306846670 0.192853290
0.598829090 0.382977390 0.317816020
0.355123390 0.539479170 0.433379420
0.605437350 0.537744420 0.308335680
0.349821300 0.458146650 0.066013780
0.344647050 0.228930780 0.441933260
0.600118160 0.458455940 0.193551340
0.594623310 0.228415690 0.314034840
0.348204700 0.307341240 0.564409330
0.349015200 0.383397060 0.939385870
0.598276600 0.307668190 0.693307420
0.599020640 0.385610460 0.812386770
0.347812350 0.536669660 0.950134610
0.596724760 0.539248920 0.824234610
0.349324050 0.463691260 0.563271410
0.344573890 0.228300290 0.942751290
0.599861630 0.464094240 0.692524200
0.594590400 0.229083010 0.815033590
0.601718460 0.658398980 0.742249790
0.361135350 0.593269610 0.518886460
0.111618150 0.589624520 0.212270680
0.333691800 0.177712750 0.541361020
0.083456890 0.176716660 0.215996340
0.361845030 0.588684170 0.046320080
0.120740510 0.597880870 0.746970310
0.333521670 0.176696970 0.041080670
0.083711960 0.178219470 0.714757070
0.847736790 0.595078970 0.521698150
0.613919540 0.589380050 0.210854640
0.833586010 0.177937140 0.541630410
0.583674950 0.176728060 0.215912610
0.862011480 0.589347280 0.044478710
0.592711270 0.594223900 0.742632680
0.833701480 0.176747750 0.041051630
0.583598290 0.178132190 0.714880410
0.011835770 0.593232690 0.151842220
0.932883060 0.174666500 0.601800590
0.182494330 0.173249520 0.155846170
0.261809480 0.593315360 0.106024120
0.024817750 0.622349060 0.736609430
0.932638970 0.173334250 0.101326410
0.183101620 0.174809670 0.654721100
0.942446690 0.621078310 0.520279720
0.512905970 0.593307800 0.151450440
0.432882370 0.174425410 0.601590920
0.682639740 0.173281290 0.155687050
0.762124680 0.593537570 0.104822170
0.432545290 0.173256390 0.101260670
0.682970620 0.174798970 0.654789850
0.456093210 0.723871090 0.639790800
0.462088670 0.682865610 0.636929450
0.804418940 0.673733270 0.721547560
0.376957290 0.679864970 0.390244200
0.559623590 0.681015300 0.876724350
0.132161230 0.669579590 0.545004800
0.434635690 0.792329970 0.658976790
0.571123050 0.779809520 0.545083640
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)
0.84811743 0.30689537 0.06323463
0.84840263 0.38509989 0.44467501
0.09799804 0.30684512 0.19299466
0.09822778 0.38304184 0.31793232
0.85460410 0.54098760 0.43549523
0.10369524 0.53736306 0.30846055
0.84917310 0.45826655 0.06511301
0.84459094 0.22908475 0.44202926
0.09944877 0.45830844 0.19294794
0.09452385 0.22838854 0.31415267
0.33751617 0.65694415 0.52454619
0.84836749 0.30750676 0.56445213
0.84914364 0.38334435 0.93899337
0.09834254 0.30777960 0.69346697
0.09924976 0.38581712 0.81228179
0.84910006 0.53711646 0.94853712
0.09910531 0.54107364 0.82324283
0.84996228 0.46398960 0.56254202
0.84465156 0.22832397 0.94265523
0.09884071 0.46471115 0.69317122
0.09466845 0.22914050 0.81500126
0.34799697 0.30687332 0.06327424
0.34867136 0.38494009 0.44431085
0.59806293 0.30684667 0.19285329
0.59882909 0.38297739 0.31781602
0.35512339 0.53947917 0.43337942
0.60543735 0.53774442 0.30833568
0.34982130 0.45814665 0.06601378
0.34464705 0.22893078 0.44193326
0.60011816 0.45845594 0.19355134
0.59462331 0.22841569 0.31403484
0.34820470 0.30734124 0.56440933
0.34901520 0.38339706 0.93938587
0.59827660 0.30766819 0.69330742
0.59902064 0.38561046 0.81238677
0.34781235 0.53666966 0.95013461
0.59672476 0.53924892 0.82423461
0.34932405 0.46369126 0.56327141
0.34457389 0.22830029 0.94275129
0.59986163 0.46409424 0.69252420
0.59459040 0.22908301 0.81503359
0.60171846 0.65839898 0.74224979
0.36113535 0.59326961 0.51888646
0.11161815 0.58962452 0.21227068
0.33369180 0.17771275 0.54136102
0.08345689 0.17671666 0.21599634
0.36184503 0.58868417 0.04632008
0.12074051 0.59788087 0.74697031
0.33352167 0.17669697 0.04108067
0.08371196 0.17821947 0.71475707
0.84773679 0.59507897 0.52169815
0.61391954 0.58938005 0.21085464
0.83358601 0.17793714 0.54163041
0.58367495 0.17672806 0.21591261
0.86201148 0.58934728 0.04447871
0.59271127 0.59422390 0.74263268
0.83370148 0.17674775 0.04105163
0.58359829 0.17813219 0.71488041
0.01183577 0.59323269 0.15184222
0.93288306 0.17466650 0.60180059
0.18249433 0.17324952 0.15584617
0.26180948 0.59331536 0.10602412
0.02481775 0.62234906 0.73660943
0.93263897 0.17333425 0.10132641
0.18310162 0.17480967 0.65472110
0.94244669 0.62107831 0.52027972
0.51290597 0.59330780 0.15145044
0.43288237 0.17442541 0.60159092
0.68263974 0.17328129 0.15568705
0.76212468 0.59353757 0.10482217
0.43254529 0.17325639 0.10126067
0.68297062 0.17479897 0.65478985
0.45609321 0.72387109 0.63979080
0.46208867 0.68286561 0.63692945
0.80441894 0.67373327 0.72154756
0.37695729 0.67986497 0.39024420
0.55962359 0.68101530 0.87672435
0.13216123 0.66957959 0.54500480
0.43463569 0.79232997 0.65897679
0.57112305 0.77980952 0.54508364
position of ions in cartesian coordinates (Angst):
6.49920868 7.77249352 0.68529013
6.50139419 9.75311683 4.81905870
0.75096878 7.77122088 2.09153331
0.75272930 9.70099425 3.44551521
6.54891668 13.70116016 4.71957504
0.79462699 13.60936433 3.34286718
6.50729838 11.60615030 0.70564662
6.47218483 5.80184620 4.79038602
0.76208587 11.60721121 2.09102699
0.72434571 5.78421384 3.40455416
2.58642016 16.63789893 5.68464344
6.50112491 7.78797771 6.11711449
6.50707263 9.70865568 10.17611529
0.75360872 7.79488771 7.51528186
0.76056084 9.77128154 8.80290895
6.50673867 13.60311889 10.27954339
0.75945390 13.70333922 8.92169659
6.51334595 11.75109341 6.09641413
6.47264937 5.78257853 10.21579982
0.75742624 11.76936753 7.51207674
0.72545380 5.80325813 8.83238055
2.66673558 7.77193508 0.68571939
2.67190350 9.74906971 4.81511220
4.58301604 7.77126013 2.09000125
4.58888720 9.69936197 3.44425484
2.72134605 13.66295736 4.69664545
4.63952696 13.61902273 3.34151393
2.68071560 11.60311369 0.71540850
2.64106481 5.79794672 4.78934564
4.59876547 11.61094683 2.09756619
4.55665789 5.78490145 3.40327721
2.66832744 7.78378571 6.11665066
2.67453838 9.70999062 10.18036891
4.58465341 7.79206611 7.51355277
4.59035507 9.76604763 8.80404665
2.66532082 13.59180314 10.29685580
4.57276151 13.65712600 8.93244477
2.67690513 11.74353759 6.10431872
2.64050418 5.78197880 10.21684085
4.59679966 11.75374354 7.50506481
4.55640569 5.80180213 8.83273092
4.61102873 16.67474425 8.04395396
2.76741630 15.02526480 5.62330748
0.85534105 14.93294852 2.30043255
2.55711363 4.50078865 5.86687013
0.63953849 4.47556147 2.34080850
2.77285465 14.90913303 0.50198275
0.92524660 15.14205049 8.09511146
2.55580991 4.47506280 0.44520190
0.64149312 4.51362194 7.74600820
6.49629180 15.07108901 5.65377849
4.70452683 14.92675702 2.28508656
6.38785295 4.50647160 5.86978958
4.47275951 4.47585019 2.33990109
6.60568017 14.92592708 0.48202734
4.54200573 15.04943334 8.04810344
6.38873781 4.47634887 0.44488719
4.47217206 4.51141147 7.74734487
0.09069869 15.02432975 1.64555362
7.14877618 4.42363871 6.52186946
1.39847230 4.38775199 1.68894546
2.00627223 15.02642347 1.14901095
0.19018090 15.76173676 7.98282791
7.14690569 4.38989788 1.09810065
1.40312602 4.42726466 7.09538279
7.22206323 15.72955349 5.63840660
3.93044974 15.02623200 1.64130780
3.31722089 4.41753282 6.51959721
5.23113659 4.38855661 1.68722104
5.84023764 15.03205121 1.13598511
3.31463781 4.38792598 1.09738821
5.23367216 4.42699367 7.09612785
3.49508788 18.33290400 6.93357925
3.54103169 17.29439101 6.90257005
6.16434278 17.06310354 7.81959851
2.88866141 17.21839620 4.22917786
4.28845153 17.24752969 9.50128973
1.01276472 16.95790661 5.90635872
3.33065676 20.06670729 7.14150281
4.37657304 19.74961187 5.90721313
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2345
Maximum index for augmentation-charges 4216 (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) : 0.2097129E+04 (-0.1159936E+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 = 22058.57726750
-Hartree energ DENC = -36241.58128585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77523705
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02659230
eigenvalues EBANDS = -529.75590525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.12925864 eV
energy without entropy = 2097.10266634 energy(sigma->0) = 2097.12039454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236859E+04 (-0.2149508E+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 = 22058.57726750
-Hartree energ DENC = -36241.58128585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77523705
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00559469
eigenvalues EBANDS = -2766.59440736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.73024107 eV
energy without entropy = -139.73583577 energy(sigma->0) = -139.73210597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3222664E+03 (-0.3184774E+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 = 22058.57726750
-Hartree energ DENC = -36241.58128585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77523705
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00010646
eigenvalues EBANDS = -3088.85532813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.99665008 eV
energy without entropy = -461.99675654 energy(sigma->0) = -461.99668557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1369308E+02 (-0.1350352E+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 = 22058.57726750
-Hartree energ DENC = -36241.58128585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77523705
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02930198
eigenvalues EBANDS = -3102.51900371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.68973410 eV
energy without entropy = -475.66043212 energy(sigma->0) = -475.67996677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5060473E+00 (-0.5055983E+00)
number of electron 325.9999771 magnetization
augmentation part 12.3523033 magnetization
Broyden mixing:
rms(total) = 0.43397E+01 rms(broyden)= 0.43366E+01
rms(prec ) = 0.45451E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36241.58128585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77523705
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02980806
eigenvalues EBANDS = -3103.02454491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.19578137 eV
energy without entropy = -476.16597332 energy(sigma->0) = -476.18584535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1967827E+02 (-0.1943591E+02)
number of electron 325.9999818 magnetization
augmentation part 7.8845926 magnetization
Broyden mixing:
rms(total) = 0.40896E+01 rms(broyden)= 0.40878E+01
rms(prec ) = 0.44882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5429
0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36628.92124211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07791348
PAW double counting = 19956.79852145 -19288.40858559
entropy T*S EENTRO = 0.01921205
eigenvalues EBANDS = -2716.54247705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.51751607 eV
energy without entropy = -456.53672811 energy(sigma->0) = -456.52392008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4202361E+01 (-0.4289292E+01)
number of electron 325.9999799 magnetization
augmentation part 9.6084690 magnetization
Broyden mixing:
rms(total) = 0.21937E+01 rms(broyden)= 0.21912E+01
rms(prec ) = 0.23355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
1.1619 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36667.50148706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49600176
PAW double counting = 23599.07529224 -22928.63847123
entropy T*S EENTRO = -0.02157292
eigenvalues EBANDS = -2674.18406000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.31515550 eV
energy without entropy = -452.29358259 energy(sigma->0) = -452.30796453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6955637E+01 (-0.9842366E+00)
number of electron 325.9999791 magnetization
augmentation part 9.5242306 magnetization
Broyden mixing:
rms(total) = 0.11499E+01 rms(broyden)= 0.11493E+01
rms(prec ) = 0.12522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
0.3940 0.9559 1.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36713.04270026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34318370
PAW double counting = 29091.59166163 -28422.09413936
entropy T*S EENTRO = -0.05687294
eigenvalues EBANDS = -2625.55979317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35951869 eV
energy without entropy = -445.30264575 energy(sigma->0) = -445.34056104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1153295E+01 (-0.4328686E+01)
number of electron 325.9999766 magnetization
augmentation part 8.8800176 magnetization
Broyden mixing:
rms(total) = 0.10242E+01 rms(broyden)= 0.10155E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
1.8616 0.9692 0.3527 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36740.79167904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14616496
PAW double counting = 34449.89186385 -33781.33387269
entropy T*S EENTRO = 0.02763862
eigenvalues EBANDS = -2603.91207151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.51281410 eV
energy without entropy = -446.54045272 energy(sigma->0) = -446.52202697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6836487E+00 (-0.1697992E+00)
number of electron 325.9999769 magnetization
augmentation part 8.9043532 magnetization
Broyden mixing:
rms(total) = 0.87360E+00 rms(broyden)= 0.87320E+00
rms(prec ) = 0.91306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
1.5647 0.4041 0.9178 1.0163 1.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36742.07911435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21314769
PAW double counting = 34532.95311569 -33864.13247427
entropy T*S EENTRO = 0.03555127
eigenvalues EBANDS = -2602.27853313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82916537 eV
energy without entropy = -445.86471665 energy(sigma->0) = -445.84101580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1146960E+01 (-0.1384054E+00)
number of electron 325.9999771 magnetization
augmentation part 8.9693592 magnetization
Broyden mixing:
rms(total) = 0.53619E+00 rms(broyden)= 0.53602E+00
rms(prec ) = 0.57820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
2.2194 2.2194 1.0339 0.4074 0.7308 0.7308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36739.94823901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73870673
PAW double counting = 33843.85856864 -33174.39877126
entropy T*S EENTRO = 0.00331034
eigenvalues EBANDS = -2603.39492285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68220569 eV
energy without entropy = -444.68551604 energy(sigma->0) = -444.68330914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1756604E+01 (-0.2166421E+01)
number of electron 325.9999800 magnetization
augmentation part 9.7349302 magnetization
Broyden mixing:
rms(total) = 0.14961E+01 rms(broyden)= 0.14867E+01
rms(prec ) = 0.16189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
2.2911 1.1295 1.1295 0.8311 0.8311 0.3995 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36755.99887693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08136038
PAW double counting = 33979.55480162 -33309.64974227
entropy T*S EENTRO = -0.01162311
eigenvalues EBANDS = -2589.87387063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.43880923 eV
energy without entropy = -446.42718612 energy(sigma->0) = -446.43493486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2254632E+01 (-0.1214981E+00)
number of electron 325.9999770 magnetization
augmentation part 9.0433630 magnetization
Broyden mixing:
rms(total) = 0.25907E+00 rms(broyden)= 0.22496E+00
rms(prec ) = 0.25999E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
2.3217 1.1274 1.1274 0.7332 0.7332 0.7119 0.4063 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36752.87263566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02383339
PAW double counting = 34737.42357637 -34067.85400235
entropy T*S EENTRO = -0.01111716
eigenvalues EBANDS = -2591.35297378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18417748 eV
energy without entropy = -444.17306032 energy(sigma->0) = -444.18047176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1544487E+00 (-0.2728342E-01)
number of electron 325.9999775 magnetization
augmentation part 9.1140535 magnetization
Broyden mixing:
rms(total) = 0.86762E-01 rms(broyden)= 0.86513E-01
rms(prec ) = 0.98850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
2.2692 1.1841 1.1841 0.8408 0.8408 0.7542 0.5272 0.3827 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36755.90392138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96764421
PAW double counting = 34790.94857632 -34121.39131271
entropy T*S EENTRO = -0.02844168
eigenvalues EBANDS = -2588.39031267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33862621 eV
energy without entropy = -444.31018452 energy(sigma->0) = -444.32914565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4090470E-03 (-0.1728062E-02)
number of electron 325.9999774 magnetization
augmentation part 9.1031130 magnetization
Broyden mixing:
rms(total) = 0.10283E+00 rms(broyden)= 0.10273E+00
rms(prec ) = 0.11964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
2.3908 1.1570 1.1570 1.2815 1.2815 0.7616 0.7616 0.6779 0.3998 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36758.42983931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04281013
PAW double counting = 34821.89374218 -34152.33404461
entropy T*S EENTRO = -0.02805259
eigenvalues EBANDS = -2585.94197467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33821716 eV
energy without entropy = -444.31016457 energy(sigma->0) = -444.32886630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1066094E-01 (-0.9418975E-02)
number of electron 325.9999776 magnetization
augmentation part 9.1494512 magnetization
Broyden mixing:
rms(total) = 0.31431E-01 rms(broyden)= 0.29109E-01
rms(prec ) = 0.31773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
2.2053 1.8875 1.8875 1.0845 0.9477 0.9477 0.7106 0.6833 0.6833 0.4002
0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36764.72084617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21140866
PAW double counting = 34895.99750063 -34226.42604974
entropy T*S EENTRO = -0.01861387
eigenvalues EBANDS = -2579.83009744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32755622 eV
energy without entropy = -444.30894235 energy(sigma->0) = -444.32135160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7055437E-02 (-0.1068460E-02)
number of electron 325.9999776 magnetization
augmentation part 9.1453499 magnetization
Broyden mixing:
rms(total) = 0.16502E-01 rms(broyden)= 0.16355E-01
rms(prec ) = 0.17606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.5932 2.4177 1.2708 1.2708 0.9562 0.9562 0.7041 0.7041 0.7762 0.6858
0.4000 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36769.21821217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32185484
PAW double counting = 34920.29104762 -34250.71938666
entropy T*S EENTRO = -0.01871156
eigenvalues EBANDS = -2575.45034544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33461166 eV
energy without entropy = -444.31590010 energy(sigma->0) = -444.32837447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2453201E-02 (-0.2320225E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1564068 magnetization
Broyden mixing:
rms(total) = 0.25689E-01 rms(broyden)= 0.25501E-01
rms(prec ) = 0.28573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
2.6111 2.4050 1.0881 1.0881 1.1853 1.1853 0.7713 0.7713 0.7570 0.7570
0.4003 0.3224 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36770.59660960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34021952
PAW double counting = 34908.18164144 -34238.60248972
entropy T*S EENTRO = -0.01966602
eigenvalues EBANDS = -2574.09930219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33706486 eV
energy without entropy = -444.31739885 energy(sigma->0) = -444.33050952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3130497E-04 (-0.1603833E-03)
number of electron 325.9999776 magnetization
augmentation part 9.1522437 magnetization
Broyden mixing:
rms(total) = 0.99456E-02 rms(broyden)= 0.98799E-02
rms(prec ) = 0.11406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.6203 2.1536 1.3460 1.3460 1.0284 1.0284 0.8084 0.8084 0.8677 0.6747
0.6747 0.6363 0.4001 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36770.92084917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34479506
PAW double counting = 34904.98265856 -34235.40643834
entropy T*S EENTRO = -0.01876665
eigenvalues EBANDS = -2573.77757473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33703356 eV
energy without entropy = -444.31826691 energy(sigma->0) = -444.33077801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5962975E-03 (-0.2406675E-04)
number of electron 325.9999776 magnetization
augmentation part 9.1495839 magnetization
Broyden mixing:
rms(total) = 0.56159E-02 rms(broyden)= 0.55768E-02
rms(prec ) = 0.67883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.3393 2.3393 1.8251 1.8251 1.0957 1.0957 0.9630 0.9630 0.9229 0.9229
0.6893 0.6893 0.6118 0.4001 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36771.39944483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35953282
PAW double counting = 34908.52495327 -34238.95181732
entropy T*S EENTRO = -0.01872895
eigenvalues EBANDS = -2573.31126655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33762985 eV
energy without entropy = -444.31890090 energy(sigma->0) = -444.33138687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1647224E-02 (-0.4761249E-04)
number of electron 325.9999776 magnetization
augmentation part 9.1515106 magnetization
Broyden mixing:
rms(total) = 0.78095E-02 rms(broyden)= 0.78038E-02
rms(prec ) = 0.88804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
2.6740 2.6740 1.8395 1.8395 1.0537 1.0537 0.9359 0.9359 1.0100 0.8575
0.8575 0.6785 0.6785 0.6068 0.4001 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36772.68310733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37138916
PAW double counting = 34894.90021560 -34225.32342003
entropy T*S EENTRO = -0.01871741
eigenvalues EBANDS = -2572.04477878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33927708 eV
energy without entropy = -444.32055967 energy(sigma->0) = -444.33303794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.5796319E-03 (-0.1268045E-04)
number of electron 325.9999776 magnetization
augmentation part 9.1502083 magnetization
Broyden mixing:
rms(total) = 0.51596E-02 rms(broyden)= 0.51537E-02
rms(prec ) = 0.58534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.9037 2.5088 1.9216 1.9216 0.9647 0.9647 1.1146 1.1146 0.9859 0.9128
0.9128 0.6811 0.6811 0.7300 0.6154 0.4001 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36773.22146500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37643874
PAW double counting = 34889.65294581 -34220.07616792
entropy T*S EENTRO = -0.01865673
eigenvalues EBANDS = -2571.51209332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33985671 eV
energy without entropy = -444.32119998 energy(sigma->0) = -444.33363780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4301016E-03 (-0.1675871E-04)
number of electron 325.9999776 magnetization
augmentation part 9.1499504 magnetization
Broyden mixing:
rms(total) = 0.39256E-02 rms(broyden)= 0.39208E-02
rms(prec ) = 0.44495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
2.9934 2.6780 1.8856 1.8856 1.0884 1.0884 0.9357 0.9357 1.0440 0.8995
0.8995 0.9117 0.9117 0.6809 0.6809 0.6116 0.4001 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36773.53269647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37682416
PAW double counting = 34888.09141162 -34218.51379242
entropy T*S EENTRO = -0.01865737
eigenvalues EBANDS = -2571.20251804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34028681 eV
energy without entropy = -444.32162944 energy(sigma->0) = -444.33406769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.3310153E-03 (-0.2755864E-05)
number of electron 325.9999776 magnetization
augmentation part 9.1489525 magnetization
Broyden mixing:
rms(total) = 0.22033E-02 rms(broyden)= 0.21852E-02
rms(prec ) = 0.25352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
3.3671 2.6709 2.0884 1.8128 1.8128 1.1729 1.1729 0.9649 0.9649 0.9261
0.9261 1.0417 0.9426 0.9426 0.6828 0.6828 0.6113 0.4001 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36773.79617847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37696539
PAW double counting = 34886.61859874 -34217.04045479
entropy T*S EENTRO = -0.01865101
eigenvalues EBANDS = -2570.94003940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34061783 eV
energy without entropy = -444.32196681 energy(sigma->0) = -444.33440082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6255960E-03 (-0.9208852E-05)
number of electron 325.9999776 magnetization
augmentation part 9.1476071 magnetization
Broyden mixing:
rms(total) = 0.29850E-02 rms(broyden)= 0.29537E-02
rms(prec ) = 0.32809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
4.4741 2.7345 2.1703 1.9450 1.9450 1.1365 1.1365 0.9620 0.9620 0.9441
0.9441 0.8591 0.8591 0.8563 0.8563 0.6807 0.6807 0.3225 0.4001 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36774.39460876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37953471
PAW double counting = 34889.42228556 -34219.84271424
entropy T*S EENTRO = -0.01871562
eigenvalues EBANDS = -2570.34616678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34124342 eV
energy without entropy = -444.32252780 energy(sigma->0) = -444.33500488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.8650061E-04 (-0.1819248E-05)
number of electron 325.9999776 magnetization
augmentation part 9.1478971 magnetization
Broyden mixing:
rms(total) = 0.24989E-02 rms(broyden)= 0.24988E-02
rms(prec ) = 0.27195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
4.6233 2.7579 2.5581 1.9169 1.9169 0.9768 0.9768 1.0991 1.0991 1.0781
1.0781 0.3225 0.4001 0.8905 0.8905 0.6824 0.6824 0.6117 0.8494 0.8494
0.7736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36774.58367557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38145614
PAW double counting = 34889.73006031 -34220.15112382
entropy T*S EENTRO = -0.01870667
eigenvalues EBANDS = -2570.15848201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34132992 eV
energy without entropy = -444.32262326 energy(sigma->0) = -444.33509437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3215381E-04 (-0.4140752E-06)
number of electron 325.9999776 magnetization
augmentation part 9.1481057 magnetization
Broyden mixing:
rms(total) = 0.17205E-02 rms(broyden)= 0.17194E-02
rms(prec ) = 0.18764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
5.4305 2.4417 2.4417 2.0849 2.0849 1.2736 1.2736 0.9750 0.9750 1.2249
1.0913 1.0913 0.3225 0.4001 0.8757 0.8757 0.8897 0.8897 0.6820 0.6820
0.8165 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36774.64845746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38261890
PAW double counting = 34891.01319876 -34221.43481428
entropy T*S EENTRO = -0.01869558
eigenvalues EBANDS = -2570.09435413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34136208 eV
energy without entropy = -444.32266650 energy(sigma->0) = -444.33513022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4436605E-04 (-0.5986494E-06)
number of electron 325.9999776 magnetization
augmentation part 9.1488600 magnetization
Broyden mixing:
rms(total) = 0.62032E-03 rms(broyden)= 0.58346E-03
rms(prec ) = 0.66844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
6.3436 2.6646 2.6646 2.1253 1.9422 1.9422 1.2456 1.2456 0.9729 0.9729
1.0980 1.0980 0.3225 0.4001 0.9000 0.9000 0.6822 0.6822 0.8929 0.8929
0.8358 0.8358 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36774.76261029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38346192
PAW double counting = 34891.21142070 -34221.63315557
entropy T*S EENTRO = -0.01867969
eigenvalues EBANDS = -2569.98098523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34140644 eV
energy without entropy = -444.32272676 energy(sigma->0) = -444.33517988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3183126E-04 (-0.2741841E-06)
number of electron 325.9999776 magnetization
augmentation part 9.1488022 magnetization
Broyden mixing:
rms(total) = 0.38082E-03 rms(broyden)= 0.38044E-03
rms(prec ) = 0.42396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
6.7845 2.6509 2.6509 2.4753 1.9018 1.9018 1.2953 1.2953 0.9772 0.9772
1.0827 1.0827 0.3225 0.4001 0.8941 0.8941 1.0038 1.0038 0.6819 0.6819
0.8566 0.8566 0.6116 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36774.79573540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38271963
PAW double counting = 34891.21805078 -34221.63960532
entropy T*S EENTRO = -0.01867901
eigenvalues EBANDS = -2569.94733067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34143827 eV
energy without entropy = -444.32275926 energy(sigma->0) = -444.33521194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1114982E-04 (-0.2363830E-06)
number of electron 325.9999776 magnetization
augmentation part 9.1488189 magnetization
Broyden mixing:
rms(total) = 0.31795E-03 rms(broyden)= 0.31779E-03
rms(prec ) = 0.36066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
6.8016 2.6826 2.6826 2.4033 1.9032 1.9032 1.2836 1.2836 0.9776 0.9776
1.0760 1.0760 0.9951 0.9951 0.8917 0.8917 0.3225 0.4001 0.8449 0.8449
0.6817 0.6817 0.6119 0.6121 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36774.81057416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38258205
PAW double counting = 34890.82834509 -34221.24971282
entropy T*S EENTRO = -0.01867864
eigenvalues EBANDS = -2569.93255267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34144942 eV
energy without entropy = -444.32277079 energy(sigma->0) = -444.33522321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4281101E-05 (-0.7660793E-07)
number of electron 325.9999776 magnetization
augmentation part 9.1488189 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.57726750
-Hartree energ DENC = -36774.81351585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38268402
PAW double counting = 34890.92859957 -34221.35001809
entropy T*S EENTRO = -0.01867840
eigenvalues EBANDS = -2569.92966666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34145371 eV
energy without entropy = -444.32277531 energy(sigma->0) = -444.33522757
--------------------------------------------------------------------------------------------------------
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 -89.6056 2 -89.6516 3 -89.6063 4 -89.6174 5 -89.7410
6 -89.7584 7 -89.4811 8 -89.9513 9 -89.4827 10 -89.9439
11 -90.5183 12 -89.5798 13 -89.6193 14 -89.5857 15 -89.6663
16 -89.7412 17 -89.7493 18 -89.5895 19 -89.9405 20 -89.6018
21 -89.9516 22 -89.6041 23 -89.6622 24 -89.6057 25 -89.6164
26 -89.8755 27 -89.7253 28 -89.4545 29 -89.9537 30 -89.4706
31 -89.9436 32 -89.5834 33 -89.6186 34 -89.5846 35 -89.6654
36 -89.6886 37 -89.8557 38 -89.6197 39 -89.9410 40 -89.6208
41 -89.9506 42 -90.4516 43 -76.5732 44 -76.5885 45 -76.7439
46 -76.7477 47 -76.5168 48 -76.3165 49 -76.7469 50 -76.7472
51 -76.3026 52 -76.5438 53 -76.7411 54 -76.7448 55 -76.5581
56 -76.5139 57 -76.7459 58 -76.7421 59 -39.7891 60 -40.0498
61 -40.0822 62 -39.7345 63 -40.3327 64 -40.0778 65 -40.0543
66 -40.1735 67 -39.7109 68 -40.0548 69 -40.0785 70 -39.7211
71 -40.0804 72 -40.0488 73 -38.5283 74 -68.3197 75 -80.7965
76 -80.5717 77 -80.5310 78 -81.0333 79 -79.8131 80 -79.6308
E-fermi : -0.5898 XC(G=0): -5.5619 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2912 2.00000
2 -25.1058 2.00000
3 -24.6366 2.00000
4 -24.5347 2.00000
5 -23.9487 2.00000
6 -21.4839 2.00000
7 -21.4404 2.00000
8 -21.3574 2.00000
9 -20.9514 2.00000
10 -20.9509 2.00000
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14 -20.7859 2.00000
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16 -20.7187 2.00000
17 -20.6217 2.00000
18 -20.5770 2.00000
19 -20.5440 2.00000
20 -20.5109 2.00000
21 -20.4501 2.00000
22 -20.2090 2.00000
23 -16.4259 2.00000
24 -12.1259 2.00000
25 -11.4590 2.00000
26 -11.1376 2.00000
27 -11.0487 2.00000
28 -10.7520 2.00000
29 -10.7358 2.00000
30 -10.4998 2.00000
31 -10.4345 2.00000
32 -10.2336 2.00000
33 -10.2047 2.00000
34 -10.1002 2.00000
35 -10.0857 2.00000
36 -9.9993 2.00000
37 -9.9940 2.00000
38 -9.8568 2.00000
39 -9.8179 2.00000
40 -9.8065 2.00000
41 -9.5219 2.00000
42 -9.4798 2.00000
43 -9.4106 2.00000
44 -9.3917 2.00000
45 -9.2605 2.00000
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47 -9.0826 2.00000
48 -8.9276 2.00000
49 -8.8521 2.00000
50 -8.6906 2.00000
51 -8.6320 2.00000
52 -8.5012 2.00000
53 -8.4524 2.00000
54 -8.2558 2.00000
55 -8.1582 2.00000
56 -8.0307 2.00000
57 -7.9190 2.00000
58 -7.7770 2.00000
59 -7.6011 2.00000
60 -7.5683 2.00000
61 -7.4773 2.00000
62 -7.4395 2.00000
63 -7.3940 2.00000
64 -7.3696 2.00000
65 -7.0983 2.00000
66 -7.0234 2.00000
67 -6.9530 2.00000
68 -6.8901 2.00000
69 -6.8512 2.00000
70 -6.7960 2.00000
71 -6.7376 2.00000
72 -6.6824 2.00000
73 -6.6067 2.00000
74 -6.5991 2.00000
75 -6.5320 2.00000
76 -6.4600 2.00000
77 -6.3551 2.00000
78 -6.3224 2.00000
79 -6.1823 2.00000
80 -6.1095 2.00000
81 -6.0456 2.00000
82 -5.9055 2.00000
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84 -5.7180 2.00000
85 -5.6282 2.00000
86 -5.5600 2.00000
87 -5.5128 2.00000
88 -5.4978 2.00000
89 -5.4699 2.00000
90 -5.4274 2.00000
91 -5.3421 2.00000
92 -5.2245 2.00000
93 -5.2167 2.00000
94 -5.1340 2.00000
95 -5.0272 2.00000
96 -4.9278 2.00000
97 -4.8995 2.00000
98 -4.8213 2.00000
99 -4.7719 2.00000
100 -4.7702 2.00000
101 -4.7406 2.00000
102 -4.7295 2.00000
103 -4.5892 2.00000
104 -4.5569 2.00000
105 -4.5062 2.00000
106 -4.4687 2.00000
107 -4.4556 2.00000
108 -4.4236 2.00000
109 -4.4032 2.00000
110 -4.3879 2.00000
111 -4.3487 2.00000
112 -4.3034 2.00000
113 -4.2625 2.00000
114 -4.2113 2.00000
115 -4.1895 2.00000
116 -4.1632 2.00000
117 -4.1514 2.00000
118 -4.0872 2.00000
119 -3.9902 2.00000
120 -3.9679 2.00000
121 -3.9313 2.00000
122 -3.8924 2.00000
123 -3.8599 2.00000
124 -3.8509 2.00000
125 -3.7758 2.00000
126 -3.5492 2.00000
127 -3.4988 2.00000
128 -3.4838 2.00000
129 -3.4754 2.00000
130 -3.3887 2.00000
131 -3.3245 2.00000
132 -3.2808 2.00000
133 -3.2459 2.00000
134 -3.2238 2.00000
135 -3.2144 2.00000
136 -2.9606 2.00000
137 -2.9206 2.00000
138 -2.5849 2.00000
139 -2.4344 2.00000
140 -2.4101 2.00000
141 -2.3258 2.00000
142 -2.2557 2.00000
143 -2.2294 2.00000
144 -2.1103 2.00000
145 -2.0988 2.00000
146 -2.0920 2.00000
147 -2.0573 2.00000
148 -2.0333 2.00000
149 -2.0181 2.00000
150 -2.0054 2.00000
151 -1.9867 2.00000
152 -1.9294 2.00000
153 -1.8566 2.00000
154 -1.8407 2.00000
155 -1.7268 2.00000
156 -1.7115 2.00000
157 -1.5742 2.00000
158 -1.5448 2.00000
159 -1.4312 2.00000
160 -1.2196 2.00008
161 -1.0210 2.00935
162 -0.7610 2.00611
163 -0.5204 0.45011
164 -0.4404 0.04969
165 0.5384 -0.00000
166 0.8593 -0.00000
167 0.8649 -0.00000
168 0.9300 -0.00000
169 0.9373 -0.00000
170 0.9426 -0.00000
171 1.1107 -0.00000
172 1.1364 -0.00000
173 1.1651 -0.00000
174 1.2280 -0.00000
175 1.2796 -0.00000
176 1.4370 -0.00000
177 1.4516 -0.00000
178 1.6007 -0.00000
179 1.7562 -0.00000
180 1.7942 -0.00000
181 1.9186 -0.00000
182 1.9242 -0.00000
183 2.2934 -0.00000
184 2.2997 -0.00000
185 2.3768 -0.00000
186 2.4516 -0.00000
187 2.4601 -0.00000
188 2.4961 -0.00000
189 2.6203 -0.00000
190 2.6716 -0.00000
191 2.6888 -0.00000
192 2.7141 -0.00000
193 2.7432 -0.00000
194 2.7665 -0.00000
195 2.7747 -0.00000
196 3.0401 -0.00000
197 3.0453 -0.00000
198 3.1129 -0.00000
199 3.2059 -0.00000
200 3.3871 -0.00000
201 3.4026 -0.00000
202 3.4109 -0.00000
203 3.4263 -0.00000
204 3.4476 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2900 2.00000
2 -25.1058 2.00000
3 -24.6360 2.00000
4 -24.5342 2.00000
5 -23.9485 2.00000
6 -21.3268 2.00000
7 -21.3243 2.00000
8 -21.2935 2.00000
9 -21.2911 2.00000
10 -21.1945 2.00000
11 -21.1737 2.00000
12 -20.8928 2.00000
13 -20.7092 2.00000
14 -20.6398 2.00000
15 -20.6320 2.00000
16 -20.6296 2.00000
17 -20.5922 2.00000
18 -20.5896 2.00000
19 -20.5732 2.00000
20 -20.5407 2.00000
21 -20.3821 2.00000
22 -20.3525 2.00000
23 -16.4254 2.00000
24 -11.6016 2.00000
25 -11.5898 2.00000
26 -11.0081 2.00000
27 -10.9610 2.00000
28 -10.7946 2.00000
29 -10.7076 2.00000
30 -10.5981 2.00000
31 -10.5817 2.00000
32 -10.5568 2.00000
33 -10.4168 2.00000
34 -10.3580 2.00000
35 -10.2862 2.00000
36 -10.1457 2.00000
37 -10.0782 2.00000
38 -10.0479 2.00000
39 -10.0149 2.00000
40 -9.6084 2.00000
41 -9.5656 2.00000
42 -9.4498 2.00000
43 -9.3856 2.00000
44 -9.3254 2.00000
45 -9.2585 2.00000
46 -9.1627 2.00000
47 -9.1593 2.00000
48 -9.1185 2.00000
49 -9.0809 2.00000
50 -8.5808 2.00000
51 -8.4728 2.00000
52 -8.4267 2.00000
53 -8.2199 2.00000
54 -8.2154 2.00000
55 -8.1390 2.00000
56 -8.0684 2.00000
57 -7.9531 2.00000
58 -7.8286 2.00000
59 -7.6145 2.00000
60 -7.3417 2.00000
61 -7.3333 2.00000
62 -7.2926 2.00000
63 -7.2834 2.00000
64 -7.1901 2.00000
65 -7.1533 2.00000
66 -7.1251 2.00000
67 -6.9695 2.00000
68 -6.8794 2.00000
69 -6.8443 2.00000
70 -6.6414 2.00000
71 -6.5338 2.00000
72 -6.4393 2.00000
73 -6.4223 2.00000
74 -6.3247 2.00000
75 -6.2994 2.00000
76 -6.1631 2.00000
77 -5.9627 2.00000
78 -5.8479 2.00000
79 -5.8135 2.00000
80 -5.7715 2.00000
81 -5.7418 2.00000
82 -5.7192 2.00000
83 -5.6660 2.00000
84 -5.6386 2.00000
85 -5.5873 2.00000
86 -5.5251 2.00000
87 -5.4288 2.00000
88 -5.4014 2.00000
89 -5.2497 2.00000
90 -5.2328 2.00000
91 -5.2204 2.00000
92 -5.1900 2.00000
93 -5.1436 2.00000
94 -5.1274 2.00000
95 -5.0931 2.00000
96 -4.9838 2.00000
97 -4.9548 2.00000
98 -4.9002 2.00000
99 -4.8830 2.00000
100 -4.8381 2.00000
101 -4.7855 2.00000
102 -4.7587 2.00000
103 -4.7472 2.00000
104 -4.6948 2.00000
105 -4.6725 2.00000
106 -4.6539 2.00000
107 -4.5563 2.00000
108 -4.4986 2.00000
109 -4.4504 2.00000
110 -4.3894 2.00000
111 -4.3598 2.00000
112 -4.3244 2.00000
113 -4.3047 2.00000
114 -4.2663 2.00000
115 -4.2200 2.00000
116 -4.1423 2.00000
117 -4.1161 2.00000
118 -4.1008 2.00000
119 -4.0736 2.00000
120 -4.0081 2.00000
121 -3.9931 2.00000
122 -3.9255 2.00000
123 -3.8639 2.00000
124 -3.8315 2.00000
125 -3.7460 2.00000
126 -3.7119 2.00000
127 -3.6698 2.00000
128 -3.6418 2.00000
129 -3.5956 2.00000
130 -3.5843 2.00000
131 -3.4630 2.00000
132 -3.4152 2.00000
133 -3.2503 2.00000
134 -3.2121 2.00000
135 -3.1284 2.00000
136 -3.1053 2.00000
137 -3.0337 2.00000
138 -3.0308 2.00000
139 -2.8712 2.00000
140 -2.8569 2.00000
141 -2.8470 2.00000
142 -2.7972 2.00000
143 -2.6892 2.00000
144 -2.6436 2.00000
145 -2.5784 2.00000
146 -2.4863 2.00000
147 -2.4165 2.00000
148 -2.2531 2.00000
149 -2.1008 2.00000
150 -2.0970 2.00000
151 -2.0311 2.00000
152 -1.9938 2.00000
153 -1.9704 2.00000
154 -1.9423 2.00000
155 -1.9269 2.00000
156 -1.8107 2.00000
157 -1.8030 2.00000
158 -1.7129 2.00000
159 -1.6896 2.00000
160 -1.6252 2.00000
161 -1.6212 2.00000
162 -1.4803 2.00000
163 -1.4685 2.00000
164 -0.5199 0.44688
165 0.6023 -0.00000
166 0.6069 -0.00000
167 1.0762 -0.00000
168 1.0781 -0.00000
169 1.7679 -0.00000
170 1.7857 -0.00000
171 1.8390 -0.00000
172 1.8453 -0.00000
173 1.8627 -0.00000
174 1.8748 -0.00000
175 2.0230 -0.00000
176 2.0279 -0.00000
177 2.2178 -0.00000
178 2.2294 -0.00000
179 2.4192 -0.00000
180 2.4229 -0.00000
181 2.4901 -0.00000
182 2.4998 -0.00000
183 2.5931 -0.00000
184 2.6032 -0.00000
185 2.6138 -0.00000
186 2.6260 -0.00000
187 2.6346 -0.00000
188 2.6426 -0.00000
189 2.8314 -0.00000
190 2.8326 -0.00000
191 2.8633 -0.00000
192 2.8714 -0.00000
193 3.0434 -0.00000
194 3.0605 -0.00000
195 3.5658 -0.00000
196 3.5716 -0.00000
197 3.6416 -0.00000
198 3.6533 -0.00000
199 3.7209 -0.00000
200 3.7247 -0.00000
201 3.7382 -0.00000
202 3.7459 -0.00000
203 3.8481 -0.00000
204 3.8639 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2906 2.00000
2 -25.1052 2.00000
3 -24.6363 2.00000
4 -24.5344 2.00000
5 -23.9484 2.00000
6 -21.4675 2.00000
7 -21.4575 2.00000
8 -21.3570 2.00000
9 -20.9510 2.00000
10 -20.9502 2.00000
11 -20.9484 2.00000
12 -20.9472 2.00000
13 -20.8933 2.00000
14 -20.7859 2.00000
15 -20.7548 2.00000
16 -20.7226 2.00000
17 -20.6218 2.00000
18 -20.5767 2.00000
19 -20.5383 2.00000
20 -20.4884 2.00000
21 -20.4708 2.00000
22 -20.2104 2.00000
23 -16.4259 2.00000
24 -11.8766 2.00000
25 -11.8465 2.00000
26 -11.2454 2.00000
27 -11.2176 2.00000
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30 -10.3121 2.00000
31 -10.1968 2.00000
32 -10.1023 2.00000
33 -10.0985 2.00000
34 -10.0391 2.00000
35 -9.9902 2.00000
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37 -9.9210 2.00000
38 -9.8944 2.00000
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60 -7.5085 2.00000
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85 -5.7620 2.00000
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93 -5.1911 2.00000
94 -5.1870 2.00000
95 -5.1741 2.00000
96 -5.1572 2.00000
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soft charge-density along one line, 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 28019.30996-33426.60027 27465.80207 61.26976 -50.69429 -134.66320
Hartree 32448.80540-27155.57188 31481.48611 57.54337 -64.90172 -84.25592
E(xc) -1327.89899 -1329.46726 -1327.31777 0.09229 0.00219 -0.20218
Local -64716.47143 56304.79972-63175.35038 -134.08778 122.57793 196.69226
n-local 896.81996 906.73010 909.01791 -2.85025 2.30431 0.38410
augment -26.10074 -17.57549 -26.04657 1.72340 -1.37389 5.08446
Kinetic 4557.69020 4555.66555 4507.73720 15.78989 -8.36517 15.81803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2889950 -17.4628742 -20.1147718 -0.5193195 -0.4506484 -1.1424636
in kB -2.5054156 -13.3024701 -15.3225721 -0.3955954 -0.3432847 -0.8702799
external PRESSURE = -10.3768193 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
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length of vectors
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-.467E+02 -.442E+03 -.219E+02 0.689E+02 0.463E+03 0.279E+02 -.222E+02 -.210E+02 -.602E+01 -.253E-04 -.346E-02 0.452E-03
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.208E+02 0.618E+01 -.295E-04 0.224E-02 -.666E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.652E+01 -.128E-04 0.167E-02 -.303E-03
-.463E+02 -.450E+03 0.652E+01 0.688E+02 0.470E+03 -.129E+02 -.226E+02 -.207E+02 0.641E+01 -.504E-05 -.342E-02 -.743E-03
-.195E+00 -.202E+03 -.130E+02 -.210E+01 0.196E+03 -.458E+01 0.232E+01 0.593E+01 0.177E+02 -.743E-04 -.384E-02 0.476E-03
0.261E+02 0.621E+03 0.506E+02 -.499E+02 -.641E+03 -.570E+02 0.238E+02 0.209E+02 0.646E+01 -.207E-04 0.150E-02 0.899E-05
0.260E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 -.266E-04 0.204E-02 0.343E-03
0.401E+02 -.852E+02 0.312E+02 -.452E+02 0.860E+02 -.357E+02 0.509E+01 -.856E+00 0.450E+01 0.249E-04 -.573E-03 0.580E-05
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.808E+00 -.466E+01 0.111E-04 0.344E-03 0.250E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.850E+00 0.470E+01 0.612E-04 0.227E-03 -.848E-04
0.420E+02 -.851E+02 -.289E+02 -.471E+02 0.862E+02 0.333E+02 0.512E+01 -.104E+01 -.445E+01 0.139E-03 -.554E-03 -.120E-03
0.485E+02 -.118E+03 -.114E+02 -.552E+02 0.123E+03 0.103E+02 0.626E+01 -.562E+01 0.110E+01 0.536E-04 -.711E-03 0.633E-04
-.415E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.529E+01 0.839E+00 -.470E+01 0.431E-04 0.219E-03 0.115E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.833E+00 0.465E+01 0.320E-04 0.333E-03 0.151E-04
-.388E+02 -.115E+03 0.202E+02 0.446E+02 0.121E+03 -.202E+02 -.583E+01 -.560E+01 -.420E-01 -.145E-03 -.826E-03 -.161E-05
0.376E+02 -.820E+02 0.296E+02 -.428E+02 0.829E+02 -.340E+02 0.513E+01 -.913E+00 0.439E+01 0.304E-04 -.540E-03 0.185E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 0.162E-05 0.342E-03 0.176E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.846E+00 0.470E+01 0.456E-04 0.227E-03 -.744E-04
0.347E+02 -.847E+02 -.332E+02 -.398E+02 0.857E+02 0.376E+02 0.504E+01 -.950E+00 -.443E+01 0.480E-04 -.558E-03 -.114E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.844E+00 -.470E+01 0.598E-04 0.218E-03 0.253E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.818E+00 0.465E+01 -.416E-07 0.334E-03 0.397E-04
0.119E+02 -.139E+03 -.120E+02 -.122E+02 0.146E+03 0.122E+02 0.276E+00 -.675E+01 -.182E+00 -.146E-03 -.143E-02 0.236E-03
0.146E+02 -.477E+03 -.186E+02 -.152E+02 0.474E+03 0.193E+02 0.536E+00 0.339E+01 -.646E+00 -.208E-03 -.500E-02 0.439E-03
-.207E+03 -.750E+03 -.571E+02 0.248E+03 0.764E+03 0.503E+02 -.412E+02 -.136E+02 0.677E+01 -.989E-04 -.494E-02 0.823E-03
-.391E+02 -.766E+03 0.332E+03 0.486E+02 0.784E+03 -.376E+03 -.958E+01 -.184E+02 0.434E+02 -.286E-03 -.498E-02 -.686E-03
0.489E+02 -.782E+03 -.328E+03 -.590E+02 0.800E+03 0.371E+03 0.101E+02 -.179E+02 -.431E+02 0.185E-03 -.432E-02 0.714E-03
0.197E+03 -.745E+03 0.514E+02 -.238E+03 0.758E+03 -.445E+02 0.401E+02 -.127E+02 -.709E+01 0.254E-03 -.509E-02 -.234E-04
0.161E+03 -.768E+03 -.197E+03 -.171E+03 0.777E+03 0.208E+03 0.913E+01 -.887E+01 -.108E+02 -.382E-02 0.145E-02 0.562E-02
-.194E+03 -.702E+03 0.246E+03 0.204E+03 0.702E+03 -.258E+03 -.103E+02 0.749E-01 0.121E+02 0.474E-02 -.178E-02 -.601E-02
-----------------------------------------------------------------------------------------------
-.705E+02 0.838E+00 0.606E+01 -.199E-12 0.296E-11 -.568E-13 0.705E+02 -.817E+00 -.609E+01 0.162E-02 -.437E-01 0.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49921 7.77249 0.68529 0.003915 -0.001068 -0.003825
6.50139 9.75312 4.81906 0.005983 0.001631 0.016492
0.75097 7.77122 2.09153 0.000834 0.001075 0.008319
0.75273 9.70099 3.44552 0.003871 0.013647 -0.009198
6.54892 13.70116 4.71958 0.006344 0.034573 0.028981
0.79463 13.60936 3.34287 -0.031747 -0.008153 -0.038618
6.50730 11.60615 0.70565 0.028612 0.035028 -0.025121
6.47218 5.80185 4.79039 -0.000089 -0.000993 0.004020
0.76209 11.60721 2.09103 -0.002965 0.012716 0.014801
0.72435 5.78421 3.40455 0.002165 -0.002402 -0.003425
2.58642 16.63790 5.68464 0.078530 -0.037600 0.047136
6.50112 7.78798 6.11711 -0.000704 0.001226 -0.006418
6.50707 9.70866 10.17612 -0.002132 0.010749 0.011291
0.75361 7.79489 7.51528 0.004171 0.008536 0.005538
0.76056 9.77128 8.80291 0.002733 0.019812 -0.020216
6.50674 13.60312 10.27954 0.035735 0.002919 0.043116
0.75945 13.70334 8.92170 0.032250 0.233888 -0.126223
6.51335 11.75109 6.09641 0.003814 0.004343 0.021412
6.47265 5.78258 10.21580 -0.000238 -0.002170 0.004703
0.75743 11.76937 7.51208 0.003808 -0.021649 -0.017035
0.72545 5.80326 8.83238 0.001694 -0.001098 -0.003987
2.66674 7.77194 0.68572 -0.000071 -0.000281 -0.003801
2.67190 9.74907 4.81511 -0.009955 0.019867 0.030944
4.58302 7.77126 2.09000 -0.000175 -0.005521 0.005039
4.58889 9.69936 3.44425 -0.006700 0.014398 -0.011725
2.72135 13.66296 4.69665 -0.017450 -0.099665 -0.055158
4.63953 13.61902 3.34151 0.038438 -0.032537 -0.048670
2.68072 11.60311 0.71541 -0.013091 0.000499 -0.001614
2.64106 5.79795 4.78935 0.000610 0.004483 0.005900
4.59877 11.61095 2.09757 0.013623 0.018545 -0.011058
4.55666 5.78490 3.40328 0.000314 -0.004507 -0.002486
2.66833 7.78379 6.11665 0.003639 0.015233 -0.014058
2.67454 9.70999 10.18037 -0.000512 0.000406 0.005940
4.58465 7.79207 7.51355 0.001163 0.004711 0.011911
4.59036 9.76605 8.80405 -0.003468 -0.005389 -0.012805
2.66532 13.59180 10.29686 0.022768 -0.011903 0.061770
4.57276 13.65713 8.93244 0.015521 0.005837 0.010416
2.67691 11.74354 6.10432 -0.009597 -0.040904 0.023169
2.64050 5.78198 10.21684 0.001120 -0.002265 0.003689
4.59680 11.75374 7.50506 -0.011722 -0.054024 -0.031223
4.55641 5.80180 8.83273 0.001915 0.001756 -0.007959
4.61103 16.67474 8.04395 0.049113 -0.071646 0.031818
2.76742 15.02526 5.62331 -0.116548 -0.091688 0.047594
0.85534 14.93295 2.30043 -0.007765 0.001103 0.008753
2.55711 4.50079 5.86687 0.004356 0.002593 -0.001262
0.63954 4.47556 2.34081 0.004095 -0.001810 0.001366
2.77285 14.90913 0.50198 -0.019301 -0.006125 -0.004136
0.92525 15.14205 8.09511 0.288016 -0.539432 0.184462
2.55581 4.47506 0.44520 0.004771 -0.000985 -0.001355
0.64149 4.51362 7.74601 0.004581 -0.002394 0.002235
6.49629 15.07109 5.65378 -0.010703 -0.049914 -0.030671
4.70453 14.92676 2.28509 -0.010130 0.008264 0.006761
6.38785 4.50647 5.86979 0.003938 -0.000963 -0.001733
4.47276 4.47585 2.33990 0.003884 -0.001019 0.002564
6.60568 14.92593 0.48203 -0.020810 0.009847 -0.007413
4.54201 15.04943 8.04810 0.025722 -0.075083 0.067743
6.38874 4.47635 0.44489 0.003699 -0.001956 -0.001706
4.47217 4.51141 7.74734 0.004686 -0.001629 0.002115
0.09070 15.02433 1.64555 0.007049 -0.013645 0.018952
7.14878 4.42364 6.52187 0.000175 0.001325 -0.001353
1.39847 4.38775 1.68895 -0.000050 0.001750 0.000442
2.00627 15.02642 1.14901 0.012803 0.003128 -0.003267
0.19018 15.76174 7.98283 -0.405474 0.258411 0.002766
7.14691 4.38990 1.09810 0.000155 0.001707 -0.001439
1.40313 4.42726 7.09538 0.000884 -0.000321 0.000122
7.22206 15.72955 5.63841 -0.026767 0.004790 -0.033054
3.93045 15.02623 1.64131 0.003909 -0.007247 0.021126
3.31722 4.41753 6.51960 0.000846 0.003636 -0.001352
5.23114 4.38856 1.68722 -0.000363 0.002670 0.001989
5.84024 15.03205 1.13599 0.004979 -0.001631 -0.008143
3.31464 4.38793 1.09739 0.000417 0.002325 -0.000172
5.23367 4.42699 7.09613 0.000365 0.000681 0.001114
3.49509 18.33290 6.93358 -0.034700 0.039436 0.021292
3.54103 17.29439 6.90257 -0.008753 0.075679 0.008744
6.16434 17.06310 7.81960 -0.150074 -0.020217 -0.005366
2.88866 17.21840 4.22918 -0.011965 0.076013 0.021426
4.28845 17.24753 9.50129 0.038849 -0.037623 -0.023128
1.01276 16.95791 5.90636 0.056143 -0.049486 -0.125408
3.33066 20.06671 7.14150 0.037615 0.065787 -0.044395
4.37657 19.74961 5.90721 0.059402 0.281919 -0.067994
-----------------------------------------------------------------------------------
total drift: -0.010738 -0.021998 -0.028729
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3414537059 eV
energy without entropy= -444.3227753081 energy(sigma->0) = -444.33522757
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.704 0.924 0.163 1.791
6 0.709 0.927 0.151 1.787
7 0.725 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.628 0.957 0.486 2.071
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 0.922 0.060 1.705
16 0.709 0.927 0.151 1.787
17 0.705 0.920 0.159 1.784
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.148 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.922 0.168 1.794
27 0.710 0.927 0.152 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.931 0.152 1.793
37 0.704 0.921 0.168 1.793
38 0.725 0.919 0.055 1.699
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.485 2.068
43 1.236 2.979 0.005 4.220
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 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.943 0.010 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 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 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
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 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.960 2.271 0.008 3.239
75 1.472 3.752 0.005 5.229
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.550 0.003 5.058
--------------------------------------------------
tot 61.83 110.39 5.00 177.23
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 808.379
User time (sec): 806.575
System time (sec): 1.804
Elapsed time (sec): 808.596
Maximum memory used (kb): 1596564.
Average memory used (kb): N/A
Minor page faults: 177423
Major page faults: 0
Voluntary context switches: 8812