iterations/neb0_image01_iter20_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 12:33:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 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 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.347 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.094 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 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 30 2.35 26 2.35 5 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 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 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39
39 0.344 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 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.364 0.594 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.113 0.596 0.743- 63 1.00 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.622 0.739- 48 1.00
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.471 0.685 0.633- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.392 0.680 0.387- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.141 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.65
80 0.579 0.796 0.566- 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)
0.847819760 0.306657180 0.063402370
0.848070860 0.385017190 0.444757800
0.097662410 0.306688870 0.193234340
0.097990510 0.382913370 0.318064940
0.853657280 0.540719790 0.434847090
0.103298280 0.537092500 0.308568120
0.849148650 0.457910910 0.065105270
0.844180720 0.228842100 0.441993530
0.099069140 0.458113870 0.193090320
0.094237590 0.228199940 0.314236560
0.346529030 0.657465500 0.520956750
0.847668410 0.307314620 0.564202800
0.849055920 0.383031160 0.938998490
0.097752290 0.307382030 0.693151890
0.098909630 0.385271000 0.811944920
0.849154670 0.536645000 0.949169650
0.097833470 0.540699290 0.822590820
0.849706990 0.463849530 0.562879160
0.844137780 0.228091910 0.942780400
0.098654760 0.463906570 0.693081470
0.094137990 0.228868510 0.814989820
0.347588430 0.306614190 0.063425190
0.348394850 0.384776330 0.444410010
0.597680810 0.306550630 0.193010620
0.598476270 0.382765060 0.317704840
0.355428790 0.539212770 0.433461150
0.605346430 0.536863430 0.307148120
0.348718750 0.457832030 0.065550780
0.344353620 0.228745250 0.441951070
0.599491740 0.457901120 0.192553190
0.594288410 0.228059460 0.313987680
0.347801130 0.307185400 0.564237790
0.348439970 0.383009660 0.939222290
0.597782700 0.307382330 0.693283150
0.598753220 0.385181410 0.812556130
0.347500890 0.536504020 0.950023110
0.596859190 0.539196290 0.824223080
0.349202510 0.463233020 0.563745810
0.343980450 0.228050360 0.942851530
0.599619670 0.463594360 0.692678550
0.594074080 0.228857780 0.815122590
0.604662670 0.658219180 0.741057720
0.363963560 0.593502980 0.518166550
0.111467480 0.589508120 0.212893800
0.333333830 0.177623090 0.541594440
0.083165620 0.176552630 0.216043510
0.360676020 0.588561850 0.046008750
0.112747840 0.595808050 0.742706190
0.333127840 0.176428450 0.041104800
0.083364150 0.177862930 0.715002350
0.842525950 0.595782070 0.517053810
0.613623390 0.588730280 0.210252970
0.833322420 0.177782260 0.541813260
0.583362380 0.176378080 0.215883720
0.862077300 0.589077910 0.044360340
0.591091180 0.594181550 0.742651530
0.833384720 0.176488840 0.041095050
0.583281610 0.177889080 0.715044120
0.011793820 0.593080400 0.152597970
0.932577250 0.174526460 0.602009360
0.182161360 0.173088550 0.155881980
0.261227770 0.593128560 0.106055320
0.016144660 0.622059900 0.739092400
0.932247330 0.173151270 0.101439280
0.182663470 0.174535050 0.654894750
0.939791950 0.620807900 0.518745690
0.512503840 0.592807910 0.151197830
0.432489590 0.174358770 0.601842180
0.682252140 0.172976950 0.155592670
0.762133660 0.593075950 0.104600500
0.432151700 0.172999930 0.101271980
0.682596910 0.174619030 0.654914580
0.458222890 0.725294500 0.640191940
0.470974380 0.684518870 0.632987410
0.807908020 0.672182600 0.721188850
0.391625220 0.679985820 0.387073010
0.561724640 0.681075110 0.874965810
0.141378720 0.670647650 0.537994790
0.420789740 0.793308250 0.668265310
0.579047590 0.795631750 0.565521580
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)
0.84781976 0.30665718 0.06340237
0.84807086 0.38501719 0.44475780
0.09766241 0.30668887 0.19323434
0.09799051 0.38291337 0.31806494
0.85365728 0.54071979 0.43484709
0.10329828 0.53709250 0.30856812
0.84914865 0.45791091 0.06510527
0.84418072 0.22884210 0.44199353
0.09906914 0.45811387 0.19309032
0.09423759 0.22819994 0.31423656
0.34652903 0.65746550 0.52095675
0.84766841 0.30731462 0.56420280
0.84905592 0.38303116 0.93899849
0.09775229 0.30738203 0.69315189
0.09890963 0.38527100 0.81194492
0.84915467 0.53664500 0.94916965
0.09783347 0.54069929 0.82259082
0.84970699 0.46384953 0.56287916
0.84413778 0.22809191 0.94278040
0.09865476 0.46390657 0.69308147
0.09413799 0.22886851 0.81498982
0.34758843 0.30661419 0.06342519
0.34839485 0.38477633 0.44441001
0.59768081 0.30655063 0.19301062
0.59847627 0.38276506 0.31770484
0.35542879 0.53921277 0.43346115
0.60534643 0.53686343 0.30714812
0.34871875 0.45783203 0.06555078
0.34435362 0.22874525 0.44195107
0.59949174 0.45790112 0.19255319
0.59428841 0.22805946 0.31398768
0.34780113 0.30718540 0.56423779
0.34843997 0.38300966 0.93922229
0.59778270 0.30738233 0.69328315
0.59875322 0.38518141 0.81255613
0.34750089 0.53650402 0.95002311
0.59685919 0.53919629 0.82422308
0.34920251 0.46323302 0.56374581
0.34398045 0.22805036 0.94285153
0.59961967 0.46359436 0.69267855
0.59407408 0.22885778 0.81512259
0.60466267 0.65821918 0.74105772
0.36396356 0.59350298 0.51816655
0.11146748 0.58950812 0.21289380
0.33333383 0.17762309 0.54159444
0.08316562 0.17655263 0.21604351
0.36067602 0.58856185 0.04600875
0.11274784 0.59580805 0.74270619
0.33312784 0.17642845 0.04110480
0.08336415 0.17786293 0.71500235
0.84252595 0.59578207 0.51705381
0.61362339 0.58873028 0.21025297
0.83332242 0.17778226 0.54181326
0.58336238 0.17637808 0.21588372
0.86207730 0.58907791 0.04436034
0.59109118 0.59418155 0.74265153
0.83338472 0.17648884 0.04109505
0.58328161 0.17788908 0.71504412
0.01179382 0.59308040 0.15259797
0.93257725 0.17452646 0.60200936
0.18216136 0.17308855 0.15588198
0.26122777 0.59312856 0.10605532
0.01614466 0.62205990 0.73909240
0.93224733 0.17315127 0.10143928
0.18266347 0.17453505 0.65489475
0.93979195 0.62080790 0.51874569
0.51250384 0.59280791 0.15119783
0.43248959 0.17435877 0.60184218
0.68225214 0.17297695 0.15559267
0.76213366 0.59307595 0.10460050
0.43215170 0.17299993 0.10127198
0.68259691 0.17461903 0.65491458
0.45822289 0.72529450 0.64019194
0.47097438 0.68451887 0.63298741
0.80790802 0.67218260 0.72118885
0.39162522 0.67998582 0.38707301
0.56172464 0.68107511 0.87496581
0.14137872 0.67064765 0.53799479
0.42078974 0.79330825 0.66826531
0.57904759 0.79563175 0.56552158
position of ions in cartesian coordinates (Angst):
6.49692760 7.76646107 0.68710797
6.49885181 9.75102236 4.81995592
0.74839681 7.76726366 2.09413078
0.75091108 9.69774059 3.44695245
6.54166110 13.69437755 4.71255097
0.79158505 13.60251207 3.34403294
6.50711102 11.59714329 0.70556274
6.46904128 5.79570079 4.78999880
0.75917673 11.60228349 2.09257000
0.72215208 5.77943732 3.40546330
2.65548661 16.65110275 5.64574375
6.49576779 7.78311153 6.11441244
6.50640042 9.70072376 10.17617078
0.74908557 7.78481877 7.51186725
0.75795439 9.75745040 8.79925820
6.50715715 13.59117860 10.28639828
0.74970766 13.69385836 8.91463059
6.51138964 11.74754597 6.10006781
6.46871222 5.77670133 10.21715632
0.75600129 11.74899057 7.51110409
0.72138883 5.79636966 8.83225658
2.66360490 7.76537230 0.68735527
2.66978458 9.74492229 4.81618682
4.58008782 7.76376257 2.09170627
4.58618350 9.69398446 3.44304995
2.72368636 13.65621046 4.69753118
4.63883023 13.59671060 3.32864403
2.67226665 11.59514556 0.71039085
2.63881623 5.79324795 4.78953865
4.59396515 11.59689535 2.08674898
4.55409151 5.77587950 3.40276612
2.66523484 7.77983888 6.11479163
2.67013033 9.70017925 10.17859615
4.58086861 7.78482637 7.51328975
4.58830580 9.75518143 8.80588205
2.66293407 13.58760811 10.29564745
4.57379166 13.65579308 8.93231982
2.67597375 11.73193211 6.10945992
2.63595659 5.77564903 10.21792717
4.59494549 11.74108348 7.50673754
4.55244908 5.79609791 8.83369544
4.63359051 16.67019060 8.03103519
2.78908916 15.03117517 5.61550563
0.85418645 14.93000055 2.30718546
2.55437047 4.49851790 5.86939976
0.63730646 4.47140722 2.34131969
2.76389641 14.90603513 0.49860879
0.86399797 15.08955384 8.04890008
2.55279195 4.46826221 0.44546340
0.63882782 4.50459214 7.74866637
6.45636061 15.08889586 5.60344657
4.70225740 14.91030082 2.27856610
6.38583304 4.50254907 5.87177117
4.47036425 4.46698653 2.33958800
6.60618456 14.91910496 0.48074454
4.52959082 15.04836077 8.04830772
6.38631045 4.46979166 0.44535774
4.46974531 4.50525442 7.74911904
0.09037722 15.02047283 1.65374388
7.14643272 4.42009203 6.52413196
1.39592072 4.38367524 1.68933355
2.00181452 15.02169254 1.14934908
0.12371814 15.75441344 8.00973650
7.14390451 4.38526369 1.09932385
1.39976844 4.42030958 7.09726468
7.20171969 15.72270504 5.62178192
3.92736818 15.01357169 1.63857020
3.31421098 4.41584508 6.52232018
5.22816637 4.38084883 1.68619822
5.84030645 15.02036012 1.13358281
3.31162169 4.38143083 1.09751078
5.23080838 4.42243648 7.09747958
3.51140783 18.36895357 6.93792650
3.60912377 17.33626181 6.85984914
6.19107995 17.02383096 7.81571108
3.00106322 17.22145687 4.19481085
4.30455209 17.24904445 9.48223197
1.08339927 16.98495651 5.83038942
3.22455386 20.09148340 7.24216491
4.43729959 20.15032883 6.12870440
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2359
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088020E+04 (-0.1160619E+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 = 21707.24816299
-Hartree energ DENC = -35891.23142548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64579843
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00317241
eigenvalues EBANDS = -537.73277100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.02029024 eV
energy without entropy = 2088.01711783 energy(sigma->0) = 2088.01923277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229244E+04 (-0.2141762E+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 = 21707.24816299
-Hartree energ DENC = -35891.23142548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64579843
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660262
eigenvalues EBANDS = -2766.98049257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22400112 eV
energy without entropy = -141.23060374 energy(sigma->0) = -141.22620199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3207067E+03 (-0.3167316E+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 = 21707.24816299
-Hartree energ DENC = -35891.23142548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64579843
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02566125
eigenvalues EBANDS = -3087.65489978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.93067220 eV
energy without entropy = -461.90501095 energy(sigma->0) = -461.92211845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1372844E+02 (-0.1357152E+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 = 21707.24816299
-Hartree energ DENC = -35891.23142548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64579843
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02911685
eigenvalues EBANDS = -3101.37988622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.65911424 eV
energy without entropy = -475.62999739 energy(sigma->0) = -475.64940862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2132
total energy-change (2. order) :-0.4783563E+00 (-0.4780430E+00)
number of electron 325.9999867 magnetization
augmentation part 12.3502775 magnetization
Broyden mixing:
rms(total) = 0.43403E+01 rms(broyden)= 0.43372E+01
rms(prec ) = 0.45459E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -35891.23142548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64579843
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02949236
eigenvalues EBANDS = -3101.85786698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.13747051 eV
energy without entropy = -476.10797815 energy(sigma->0) = -476.12763972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1903890E+02 (-0.1961991E+02)
number of electron 325.9999879 magnetization
augmentation part 7.8749628 magnetization
Broyden mixing:
rms(total) = 0.41092E+01 rms(broyden)= 0.41073E+01
rms(prec ) = 0.45076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36274.78203063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99080485
PAW double counting = 19961.75831812 -19293.38093448
entropy T*S EENTRO = 0.02211245
eigenvalues EBANDS = -2719.83687994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.09857244 eV
energy without entropy = -457.12068489 energy(sigma->0) = -457.10594325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4853268E+01 (-0.4194197E+01)
number of electron 325.9999897 magnetization
augmentation part 9.5999317 magnetization
Broyden mixing:
rms(total) = 0.21963E+01 rms(broyden)= 0.21937E+01
rms(prec ) = 0.23370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
1.1611 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36317.90480018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36443294
PAW double counting = 23585.10344184 -22914.67729737
entropy T*S EENTRO = -0.02427681
eigenvalues EBANDS = -2672.23684202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.24530439 eV
energy without entropy = -452.22102758 energy(sigma->0) = -452.23721212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6842019E+01 (-0.9584200E+00)
number of electron 325.9999887 magnetization
augmentation part 9.2924892 magnetization
Broyden mixing:
rms(total) = 0.10470E+01 rms(broyden)= 0.10431E+01
rms(prec ) = 0.10901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
1.5730 0.9380 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36360.90632424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20102912
PAW double counting = 29077.61943983 -28408.13183095
entropy T*S EENTRO = -0.06589761
eigenvalues EBANDS = -2626.24973852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40328519 eV
energy without entropy = -445.33738758 energy(sigma->0) = -445.38131932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3115303E+00 (-0.6102945E+00)
number of electron 325.9999868 magnetization
augmentation part 8.9694565 magnetization
Broyden mixing:
rms(total) = 0.88694E+00 rms(broyden)= 0.88142E+00
rms(prec ) = 0.91762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9056
1.6252 0.3929 0.9243 0.6799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36388.58648520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.22055591
PAW double counting = 33108.94571597 -32439.90123139
entropy T*S EENTRO = 0.00336257
eigenvalues EBANDS = -2601.90370994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09175488 eV
energy without entropy = -445.09511745 energy(sigma->0) = -445.09287574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6861017E+00 (-0.7159981E-01)
number of electron 325.9999878 magnetization
augmentation part 9.0528641 magnetization
Broyden mixing:
rms(total) = 0.45767E+00 rms(broyden)= 0.45679E+00
rms(prec ) = 0.47388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
2.0715 1.5497 1.0248 0.3876 0.5534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36399.60042069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06856778
PAW double counting = 33838.24435977 -33169.00338379
entropy T*S EENTRO = -0.02372245
eigenvalues EBANDS = -2591.22109096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40565315 eV
energy without entropy = -444.38193070 energy(sigma->0) = -444.39774567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1041702E+01 (-0.7874915E+00)
number of electron 325.9999897 magnetization
augmentation part 9.7105389 magnetization
Broyden mixing:
rms(total) = 0.12716E+01 rms(broyden)= 0.12624E+01
rms(prec ) = 0.14012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
2.2107 1.0331 1.0331 0.5025 0.5025 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36419.05673342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48177007
PAW double counting = 34826.93770413 -34157.31495765
entropy T*S EENTRO = -0.00604141
eigenvalues EBANDS = -2574.61913448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44735556 eV
energy without entropy = -445.44131415 energy(sigma->0) = -445.44534176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1214984E+01 (-0.3842974E-01)
number of electron 325.9999878 magnetization
augmentation part 9.1142682 magnetization
Broyden mixing:
rms(total) = 0.17234E+00 rms(broyden)= 0.13214E+00
rms(prec ) = 0.13904E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9792
2.3488 1.4487 0.8922 0.8922 0.5702 0.4081 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36415.08678547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95777731
PAW double counting = 35089.13646833 -34419.72447639
entropy T*S EENTRO = -0.02663432
eigenvalues EBANDS = -2577.61875824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23237157 eV
energy without entropy = -444.20573725 energy(sigma->0) = -444.22349346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1511249E+00 (-0.1018940E-01)
number of electron 325.9999879 magnetization
augmentation part 9.1346979 magnetization
Broyden mixing:
rms(total) = 0.48923E-01 rms(broyden)= 0.46900E-01
rms(prec ) = 0.50720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.3421 2.3421 0.9683 0.9683 0.8411 0.5662 0.4073 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36417.78835444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11320052
PAW double counting = 35132.97173924 -34463.47855020
entropy T*S EENTRO = -0.01913457
eigenvalues EBANDS = -2575.31243421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38349646 eV
energy without entropy = -444.36436189 energy(sigma->0) = -444.37711827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7092476E-02 (-0.1673035E-02)
number of electron 325.9999879 magnetization
augmentation part 9.1491852 magnetization
Broyden mixing:
rms(total) = 0.18335E-01 rms(broyden)= 0.18252E-01
rms(prec ) = 0.23120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.4414 2.4414 0.9671 0.9671 0.9977 0.8422 0.5659 0.4088 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36417.62043632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10159484
PAW double counting = 34957.95788013 -34288.38012849
entropy T*S EENTRO = -0.01897292
eigenvalues EBANDS = -2575.56056337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39058894 eV
energy without entropy = -444.37161601 energy(sigma->0) = -444.38426463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4600840E-02 (-0.1043593E-02)
number of electron 325.9999879 magnetization
augmentation part 9.1609258 magnetization
Broyden mixing:
rms(total) = 0.41701E-01 rms(broyden)= 0.41654E-01
rms(prec ) = 0.46459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.5627 2.5627 1.1966 0.9529 0.7772 0.7772 0.6498 0.5824 0.4092 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36418.58560648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17846422
PAW double counting = 34928.36520293 -34258.76566780
entropy T*S EENTRO = -0.02052300
eigenvalues EBANDS = -2574.69709684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39518978 eV
energy without entropy = -444.37466677 energy(sigma->0) = -444.38834878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.6780833E-04 (-0.1077581E-03)
number of electron 325.9999879 magnetization
augmentation part 9.1449702 magnetization
Broyden mixing:
rms(total) = 0.10509E-01 rms(broyden)= 0.98874E-02
rms(prec ) = 0.12443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.7978 2.4943 1.3164 0.9775 0.9775 0.9116 0.7740 0.7740 0.5628 0.4087
0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36418.75270320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20176256
PAW double counting = 34908.00740135 -34238.41324699
entropy T*S EENTRO = -0.01904931
eigenvalues EBANDS = -2574.54945919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39525758 eV
energy without entropy = -444.37620827 energy(sigma->0) = -444.38890781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2709943E-02 (-0.1450658E-03)
number of electron 325.9999879 magnetization
augmentation part 9.1404690 magnetization
Broyden mixing:
rms(total) = 0.75057E-02 rms(broyden)= 0.74151E-02
rms(prec ) = 0.91517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
2.8266 2.6192 1.5158 1.0721 1.0721 1.0100 0.8031 0.8031 0.6813 0.5675
0.4089 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36419.33724065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23592314
PAW double counting = 34905.92052770 -34236.33282061
entropy T*S EENTRO = -0.01926599
eigenvalues EBANDS = -2573.99512832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39796753 eV
energy without entropy = -444.37870153 energy(sigma->0) = -444.39154553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1898148E-02 (-0.6251375E-04)
number of electron 325.9999878 magnetization
augmentation part 9.1382366 magnetization
Broyden mixing:
rms(total) = 0.15204E-01 rms(broyden)= 0.15165E-01
rms(prec ) = 0.16724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
2.9623 2.5514 2.0054 1.1006 1.1006 1.0840 1.0840 0.8340 0.8340 0.2957
0.4088 0.5670 0.6375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36419.51261158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23998746
PAW double counting = 34901.38379033 -34231.80013099
entropy T*S EENTRO = -0.01974772
eigenvalues EBANDS = -2573.82119037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39986568 eV
energy without entropy = -444.38011795 energy(sigma->0) = -444.39328310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1954046E-02 (-0.4086153E-04)
number of electron 325.9999879 magnetization
augmentation part 9.1446520 magnetization
Broyden mixing:
rms(total) = 0.29036E-02 rms(broyden)= 0.26304E-02
rms(prec ) = 0.38862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
3.2590 2.3751 2.3751 1.1694 1.1694 1.0549 1.0549 0.2957 0.4089 0.9564
0.8037 0.8037 0.5665 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36419.96597381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24711478
PAW double counting = 34902.98257085 -34233.40338137
entropy T*S EENTRO = -0.01901210
eigenvalues EBANDS = -2573.37317527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40181972 eV
energy without entropy = -444.38280762 energy(sigma->0) = -444.39548235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1204350E-02 (-0.1968442E-04)
number of electron 325.9999879 magnetization
augmentation part 9.1443857 magnetization
Broyden mixing:
rms(total) = 0.29608E-02 rms(broyden)= 0.29570E-02
rms(prec ) = 0.34651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
3.1021 2.4226 2.4226 1.3059 1.3059 1.2055 1.0206 1.0206 0.2957 0.4089
0.8266 0.8266 0.8364 0.5668 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.08939295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25118326
PAW double counting = 34906.11874243 -34236.54006925
entropy T*S EENTRO = -0.01913347
eigenvalues EBANDS = -2573.25439129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40302407 eV
energy without entropy = -444.38389060 energy(sigma->0) = -444.39664625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6767776E-03 (-0.9099168E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1444435 magnetization
Broyden mixing:
rms(total) = 0.17322E-02 rms(broyden)= 0.17309E-02
rms(prec ) = 0.22144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
4.3838 2.5754 2.5754 1.1895 1.1895 1.2759 1.2759 1.0453 1.0453 0.2957
0.4089 0.8146 0.8146 0.8491 0.5667 0.6314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.17221521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25189141
PAW double counting = 34911.98885099 -34242.40994748
entropy T*S EENTRO = -0.01911717
eigenvalues EBANDS = -2573.17320059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40370085 eV
energy without entropy = -444.38458368 energy(sigma->0) = -444.39732846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.8830365E-03 (-0.1206122E-04)
number of electron 325.9999879 magnetization
augmentation part 9.1452283 magnetization
Broyden mixing:
rms(total) = 0.18828E-02 rms(broyden)= 0.18765E-02
rms(prec ) = 0.21278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
5.2450 2.6841 2.4971 1.7085 1.1597 1.1597 1.2914 1.2914 0.9860 0.9860
0.2957 0.4089 0.7947 0.7947 0.8514 0.6266 0.5667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.35783431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25335011
PAW double counting = 34912.29470619 -34242.71558412
entropy T*S EENTRO = -0.01905480
eigenvalues EBANDS = -2572.99020415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40458389 eV
energy without entropy = -444.38552909 energy(sigma->0) = -444.39823229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2420077E-03 (-0.8035348E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1455134 magnetization
Broyden mixing:
rms(total) = 0.21454E-02 rms(broyden)= 0.21444E-02
rms(prec ) = 0.23759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
5.9221 2.9212 2.2884 2.1171 1.2779 1.2779 1.1053 1.1053 1.0225 1.0225
0.2957 0.4089 0.8065 0.8065 0.8427 0.8427 0.5668 0.6254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.37555140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24989513
PAW double counting = 34911.10003644 -34241.51987313
entropy T*S EENTRO = -0.01904883
eigenvalues EBANDS = -2572.97032131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40482589 eV
energy without entropy = -444.38577707 energy(sigma->0) = -444.39847628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.8953618E-04 (-0.1191253E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1452175 magnetization
Broyden mixing:
rms(total) = 0.12619E-02 rms(broyden)= 0.12592E-02
rms(prec ) = 0.13804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
6.3769 2.9773 2.2778 2.2778 1.5244 1.5244 1.0709 1.0709 1.2670 1.0145
1.0145 0.2957 0.4089 0.8299 0.8299 0.8007 0.8007 0.5667 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.35972769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24857732
PAW double counting = 34911.54988030 -34241.96904497
entropy T*S EENTRO = -0.01908389
eigenvalues EBANDS = -2572.98555370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40491543 eV
energy without entropy = -444.38583154 energy(sigma->0) = -444.39855413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.7412577E-04 (-0.1484420E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1449596 magnetization
Broyden mixing:
rms(total) = 0.46082E-03 rms(broyden)= 0.45311E-03
rms(prec ) = 0.50565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
6.8529 3.2395 2.4637 1.8794 1.8794 1.0390 1.0390 1.2656 1.2656 1.0904
1.0904 0.9710 0.9710 0.2957 0.4089 0.7938 0.7938 0.7960 0.5667 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.36714739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24872683
PAW double counting = 34911.49055531 -34241.90947566
entropy T*S EENTRO = -0.01911411
eigenvalues EBANDS = -2572.97857173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40498956 eV
energy without entropy = -444.38587544 energy(sigma->0) = -444.39861819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3295093E-04 (-0.3909908E-06)
number of electron 325.9999879 magnetization
augmentation part 9.1448081 magnetization
Broyden mixing:
rms(total) = 0.22668E-03 rms(broyden)= 0.22303E-03
rms(prec ) = 0.25447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
7.0615 3.2377 2.5759 2.2273 1.4567 1.4567 1.3844 1.3844 1.0404 1.0404
1.0693 1.0693 0.2957 0.4089 0.9191 0.9191 0.7933 0.7933 0.7764 0.5667
0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.38795656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24969182
PAW double counting = 34912.39512688 -34242.81447356
entropy T*S EENTRO = -0.01912347
eigenvalues EBANDS = -2572.95832482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40502251 eV
energy without entropy = -444.38589904 energy(sigma->0) = -444.39864802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1524945E-04 (-0.1294328E-06)
number of electron 325.9999879 magnetization
augmentation part 9.1446804 magnetization
Broyden mixing:
rms(total) = 0.17598E-03 rms(broyden)= 0.17452E-03
rms(prec ) = 0.19774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
7.1674 3.3157 2.7375 2.2741 1.6589 1.5433 1.5433 1.0348 1.0348 1.0565
1.0565 0.2957 0.4089 0.9822 0.9822 1.0629 0.8673 0.8673 0.8008 0.8008
0.5667 0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.39697406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25009628
PAW double counting = 34912.48591514 -34242.90541187
entropy T*S EENTRO = -0.01912694
eigenvalues EBANDS = -2572.94957350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40503776 eV
energy without entropy = -444.38591081 energy(sigma->0) = -444.39866211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1215192E-04 (-0.8136930E-07)
number of electron 325.9999879 magnetization
augmentation part 9.1446758 magnetization
Broyden mixing:
rms(total) = 0.99963E-04 rms(broyden)= 0.99878E-04
rms(prec ) = 0.11690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
7.3052 3.4591 2.9014 2.4824 2.0546 1.3526 1.3526 1.4002 1.4002 1.0456
1.0456 0.2957 0.4089 1.0094 1.0094 1.0292 0.9452 0.9452 0.7990 0.7990
0.7941 0.5667 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.39672155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24990788
PAW double counting = 34912.16619723 -34242.58563656
entropy T*S EENTRO = -0.01912352
eigenvalues EBANDS = -2572.94971058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40504991 eV
energy without entropy = -444.38592639 energy(sigma->0) = -444.39867540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9080162E-05 (-0.4980864E-07)
number of electron 325.9999879 magnetization
augmentation part 9.1446758 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21707.24816299
-Hartree energ DENC = -36420.38997581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24942193
PAW double counting = 34911.78313890 -34242.20243589
entropy T*S EENTRO = -0.01912330
eigenvalues EBANDS = -2572.95612200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40505899 eV
energy without entropy = -444.38593569 energy(sigma->0) = -444.39868455
--------------------------------------------------------------------------------------------------------
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 -89.5996 2 -89.6502 3 -89.6014 4 -89.6168 5 -89.7426
6 -89.7656 7 -89.4834 8 -89.9450 9 -89.4903 10 -89.9371
11 -90.5489 12 -89.5764 13 -89.6170 14 -89.5767 15 -89.6518
16 -89.7369 17 -89.7287 18 -89.5871 19 -89.9354 20 -89.5838
21 -89.9437 22 -89.5981 23 -89.6586 24 -89.5988 25 -89.6125
26 -89.8946 27 -89.7162 28 -89.4589 29 -89.9469 30 -89.4639
31 -89.9376 32 -89.5798 33 -89.6150 34 -89.5811 35 -89.6623
36 -89.6919 37 -89.8799 38 -89.6182 39 -89.9351 40 -89.6199
41 -89.9452 42 -90.5496 43 -76.5859 44 -76.6072 45 -76.7375
46 -76.7428 47 -76.5312 48 -76.3765 49 -76.7417 50 -76.7379
51 -76.3469 52 -76.5504 53 -76.7357 54 -76.7396 55 -76.5695
56 -76.5898 57 -76.7413 58 -76.7363 59 -39.8293 60 -40.0436
61 -40.0778 62 -39.7647 63 -40.0940 64 -40.0738 65 -40.0483
66 -40.2404 67 -39.7362 68 -40.0489 69 -40.0732 70 -39.7395
71 -40.0760 72 -40.0446 73 -38.5886 74 -68.4209 75 -80.9724
76 -80.5900 77 -80.6185 78 -80.9835 79 -79.8362 80 -79.5992
E-fermi : -0.5702 XC(G=0): -5.5639 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.2530 2.00000
3 -24.6588 2.00000
4 -24.6372 2.00000
5 -23.9135 2.00000
6 -21.4794 2.00000
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32 -10.2382 2.00000
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133 -3.2473 2.00000
134 -3.2320 2.00000
135 -3.2179 2.00000
136 -2.9618 2.00000
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138 -2.4891 2.00000
139 -2.4361 2.00000
140 -2.4091 2.00000
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142 -2.2291 2.00000
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144 -2.1367 2.00000
145 -2.1000 2.00000
146 -2.0960 2.00000
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148 -2.0600 2.00000
149 -2.0171 2.00000
150 -2.0066 2.00000
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155 -1.7278 2.00000
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160 -1.2119 2.00006
161 -1.0079 2.00830
162 -0.7521 2.02602
163 -0.4988 0.43628
164 -0.4360 0.10136
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166 0.8642 -0.00000
167 0.8698 -0.00000
168 0.9312 -0.00000
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170 0.9395 -0.00000
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174 1.2277 -0.00000
175 1.2756 -0.00000
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177 1.4544 -0.00000
178 1.6045 -0.00000
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180 1.7991 -0.00000
181 1.9280 -0.00000
182 1.9307 -0.00000
183 2.2983 -0.00000
184 2.3041 -0.00000
185 2.3772 -0.00000
186 2.4542 -0.00000
187 2.4585 -0.00000
188 2.4982 -0.00000
189 2.6255 -0.00000
190 2.6725 -0.00000
191 2.6838 -0.00000
192 2.7142 -0.00000
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196 3.0412 -0.00000
197 3.0495 -0.00000
198 3.1169 -0.00000
199 3.2132 -0.00000
200 3.3884 -0.00000
201 3.3985 -0.00000
202 3.4030 -0.00000
203 3.4316 -0.00000
204 3.4392 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2717 2.00000
2 -25.2575 2.00000
3 -24.6582 2.00000
4 -24.6367 2.00000
5 -23.9127 2.00000
6 -21.3218 2.00000
7 -21.3202 2.00000
8 -21.2889 2.00000
9 -21.2872 2.00000
10 -21.2149 2.00000
11 -21.1896 2.00000
12 -20.8681 2.00000
13 -20.7299 2.00000
14 -20.6663 2.00000
15 -20.6274 2.00000
16 -20.6252 2.00000
17 -20.6083 2.00000
18 -20.5871 2.00000
19 -20.5849 2.00000
20 -20.5682 2.00000
21 -20.4078 2.00000
22 -20.3690 2.00000
23 -16.4534 2.00000
24 -11.6028 2.00000
25 -11.5910 2.00000
26 -11.0078 2.00000
27 -10.9586 2.00000
28 -10.7957 2.00000
29 -10.7049 2.00000
30 -10.6021 2.00000
31 -10.5849 2.00000
32 -10.5576 2.00000
33 -10.4195 2.00000
34 -10.3572 2.00000
35 -10.2814 2.00000
36 -10.1460 2.00000
37 -10.0809 2.00000
38 -10.0488 2.00000
39 -10.0108 2.00000
40 -9.6132 2.00000
41 -9.5899 2.00000
42 -9.4499 2.00000
43 -9.3914 2.00000
44 -9.3224 2.00000
45 -9.2601 2.00000
46 -9.1581 2.00000
47 -9.1553 2.00000
48 -9.1283 2.00000
49 -9.0864 2.00000
50 -8.5961 2.00000
51 -8.4794 2.00000
52 -8.4254 2.00000
53 -8.2250 2.00000
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55 -8.1375 2.00000
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60 -7.3613 2.00000
61 -7.3376 2.00000
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65 -7.1640 2.00000
66 -7.1436 2.00000
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70 -6.6414 2.00000
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72 -6.4417 2.00000
73 -6.4180 2.00000
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76 -6.1705 2.00000
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92 -5.1971 2.00000
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95 -5.1200 2.00000
96 -4.9853 2.00000
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100 -4.8586 2.00000
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128 -3.6682 2.00000
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140 -2.8565 2.00000
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143 -2.6878 2.00000
144 -2.6450 2.00000
145 -2.4993 2.00000
146 -2.4640 2.00000
147 -2.4159 2.00000
148 -2.2246 2.00000
149 -2.1132 2.00000
150 -2.0980 2.00000
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152 -1.9976 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6585 2.00000
4 -24.6370 2.00000
5 -23.9133 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 27712.13670-33097.01586 27092.06175 48.58954 -44.50161 -155.80018
Hartree 32123.39122-26828.39651 31125.40198 42.52304 -45.78563 -98.05508
E(xc) -1327.74305 -1329.41841 -1327.24037 0.02233 0.05381 -0.19015
Local -64078.10632 55646.41581-62450.57670 -100.57767 91.20259 229.36972
n-local 898.14594 907.58478 907.88919 -1.37554 -0.08337 -0.28707
augment -27.47327 -17.27143 -24.98463 0.41322 0.15822 5.41792
Kinetic 4551.23261 4555.24838 4512.71019 10.42939 -1.45616 18.12986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8595111 -18.2965861 -20.1819409 0.0242947 -0.4121664 -1.4149843
in kB -2.9400103 -13.9375561 -15.3737386 0.0185066 -0.3139707 -1.0778745
external PRESSURE = -10.7504350 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.353E+02 -.527E+01 0.819E+00 0.466E+01 0.265E-04 0.768E-04 0.181E-04
-.432E+02 -.115E+03 0.167E+02 0.493E+02 0.121E+03 -.164E+02 -.604E+01 -.545E+01 -.301E+00 0.262E-05 -.160E-04 0.197E-04
0.381E+02 -.819E+02 0.300E+02 -.433E+02 0.829E+02 -.344E+02 0.518E+01 -.944E+00 0.440E+01 -.381E-05 -.295E-04 0.510E-05
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.809E+00 -.467E+01 0.278E-04 0.785E-04 0.296E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.838E+00 0.471E+01 0.354E-05 -.249E-04 -.365E-04
0.348E+02 -.844E+02 -.330E+02 -.399E+02 0.854E+02 0.375E+02 0.507E+01 -.920E+00 -.444E+01 0.147E-04 -.405E-04 -.209E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.843E+00 -.470E+01 0.118E-04 -.320E-04 -.346E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.353E+02 -.527E+01 0.808E+00 0.466E+01 0.203E-04 0.734E-04 0.176E-04
0.106E+02 -.140E+03 -.817E+01 -.112E+02 0.147E+03 0.867E+01 0.616E+00 -.671E+01 -.498E+00 0.139E-04 0.258E-04 0.114E-04
0.484E+01 -.488E+03 -.392E+01 -.384E+01 0.485E+03 0.324E+01 -.101E+01 0.265E+01 0.757E+00 0.419E-04 0.215E-04 0.305E-04
-.208E+03 -.745E+03 -.520E+02 0.249E+03 0.758E+03 0.452E+02 -.411E+02 -.132E+02 0.683E+01 -.425E-04 0.858E-05 -.146E-03
-.520E+02 -.771E+03 0.323E+03 0.628E+02 0.789E+03 -.366E+03 -.108E+02 -.181E+02 0.431E+02 0.158E-03 -.389E-04 0.147E-03
0.511E+02 -.777E+03 -.324E+03 -.613E+02 0.795E+03 0.367E+03 0.103E+02 -.181E+02 -.432E+02 -.544E-04 0.185E-03 -.118E-03
0.203E+03 -.743E+03 0.549E+02 -.244E+03 0.756E+03 -.492E+02 0.409E+02 -.125E+02 -.579E+01 -.150E-04 -.120E-03 0.246E-03
0.192E+03 -.700E+03 -.188E+03 -.203E+03 0.705E+03 0.199E+03 0.114E+02 -.578E+01 -.106E+02 0.293E-03 0.324E-03 0.186E-03
-.203E+03 -.680E+03 0.204E+03 0.214E+03 0.683E+03 -.215E+03 -.115E+02 -.286E+01 0.106E+02 -.167E-03 0.200E-03 0.312E-03
-----------------------------------------------------------------------------------------------
-.751E+02 0.710E+00 -.108E+00 0.568E-13 0.307E-11 0.853E-13 0.751E+02 -.751E+00 0.837E-01 0.913E-03 0.274E-03 0.713E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49693 7.76646 0.68711 -0.001643 0.000059 0.003515
6.49885 9.75102 4.81996 -0.003223 0.002995 -0.006795
0.74840 7.76726 2.09413 0.000219 -0.001708 -0.003466
0.75091 9.69774 3.44695 -0.001427 -0.002916 0.005460
6.54166 13.69438 4.71255 -0.013840 -0.052129 -0.032954
0.79159 13.60251 3.34403 0.009892 0.015099 0.035089
6.50711 11.59714 0.70556 0.006076 0.006373 -0.009688
6.46904 5.79570 4.79000 0.002387 0.000246 -0.006098
0.75918 11.60228 2.09257 0.004487 0.007026 -0.000824
0.72215 5.77944 3.40546 0.000135 0.000681 0.004973
2.65549 16.65110 5.64574 0.051689 0.046802 0.033399
6.49577 7.78311 6.11441 0.001687 -0.003224 0.003957
6.50640 9.70072 10.17617 0.002293 -0.006395 -0.006121
0.74909 7.78482 7.51187 0.000958 -0.005266 -0.006441
0.75795 9.75745 8.79926 -0.000343 -0.001441 0.013971
6.50716 13.59118 10.28640 0.028362 0.017821 -0.052539
0.74971 13.69386 8.91463 0.026394 -0.303430 0.151784
6.51139 11.74755 6.10007 0.002474 0.007590 0.004042
6.46871 5.77670 10.21716 0.002014 0.001661 -0.006097
0.75600 11.74899 7.51110 -0.001661 0.045629 0.031224
0.72139 5.79637 8.83226 0.002397 -0.002060 0.004837
2.66360 7.76537 0.68736 0.000035 -0.002225 0.002071
2.66978 9.74492 4.81619 0.001267 0.014010 -0.006369
4.58009 7.76376 2.09171 0.003261 -0.001807 -0.002641
4.58618 9.69398 3.44305 -0.000515 -0.006133 0.007977
2.72369 13.65621 4.69753 0.016375 -0.040879 -0.028515
4.63883 13.59671 3.32864 -0.017662 0.016581 0.028609
2.67227 11.59515 0.71039 0.000494 0.003679 -0.001972
2.63882 5.79325 4.78954 0.001975 0.000883 -0.006318
4.59397 11.59690 2.08675 0.001802 -0.002887 -0.010316
4.55409 5.77588 3.40277 0.001699 0.002888 0.005000
2.66523 7.77984 6.11479 0.002624 -0.000721 0.003728
2.67013 9.70018 10.17860 -0.000902 -0.002698 -0.004516
4.58087 7.78483 7.51329 0.001168 -0.000832 -0.002898
4.58831 9.75518 8.80588 0.000118 0.005990 0.009499
2.66293 13.58761 10.29565 -0.032878 -0.007982 -0.026876
4.57379 13.65579 8.93232 -0.015546 -0.111015 0.052382
2.67597 11.73193 6.10946 -0.008393 0.040434 -0.003009
2.63596 5.77565 10.21793 0.002964 0.001409 -0.004357
4.59495 11.74108 7.50674 0.000861 0.016696 0.012968
4.55245 5.79610 8.83370 0.000026 -0.000991 0.005038
4.63359 16.67019 8.03104 -0.213425 0.055298 -0.115168
2.78909 15.03118 5.61551 -0.021564 -0.085423 -0.009980
0.85419 14.93000 2.30719 0.010792 0.001494 0.012448
2.55437 4.49852 5.86940 -0.001890 0.001536 -0.001581
0.63731 4.47141 2.34132 -0.002078 0.000820 0.001939
2.76390 14.90604 0.49861 0.026247 0.011074 0.000499
0.86400 15.08955 8.04890 -0.578341 0.793864 -0.205477
2.55279 4.46826 0.44546 -0.002149 0.000332 -0.002480
0.63883 4.50459 7.74867 -0.002259 -0.001520 0.000048
6.45636 15.08890 5.60345 -0.009021 0.016995 0.029832
4.70226 14.91030 2.27857 0.016413 -0.002713 0.017826
6.38583 4.50255 5.87177 -0.002541 0.000352 -0.002890
4.47036 4.46699 2.33959 -0.002534 0.002604 0.003529
6.60618 14.91910 0.48074 0.006383 0.015846 -0.000417
4.52959 15.04836 8.04831 0.026676 -0.008790 -0.015596
6.38631 4.46979 0.44536 -0.002682 0.001513 -0.003322
4.46975 4.50525 7.74912 -0.001877 -0.000192 0.001824
0.09038 15.02047 1.65374 -0.014976 -0.000315 -0.006914
7.14643 4.42009 6.52413 0.005778 -0.003243 0.001653
1.39592 4.38368 1.68933 0.005637 -0.002257 -0.004620
2.00181 15.02169 1.14935 -0.012161 0.003077 0.011108
0.12372 15.75441 8.00974 0.532565 -0.530234 0.063923
7.14390 4.38526 1.09932 0.005477 -0.001823 0.000830
1.39977 4.42031 7.09726 0.005425 -0.003294 -0.003033
7.20172 15.72271 5.62178 0.010222 0.021322 -0.024451
3.92737 15.01357 1.63857 -0.015988 0.002571 0.001181
3.31421 4.41585 6.52232 0.007227 -0.001488 0.001957
5.22817 4.38085 1.68620 0.004856 -0.000474 -0.000543
5.84031 15.02036 1.13358 -0.021721 0.018390 0.022319
3.31162 4.38143 1.09751 0.004498 -0.001357 0.002505
5.23081 4.42244 7.09748 0.006316 -0.003969 -0.002864
3.51141 18.36895 6.93793 0.001807 0.098267 0.004939
3.60912 17.33626 6.85985 -0.005907 -0.185962 0.080134
6.19108 17.02383 7.81571 0.119083 0.004261 0.015249
3.00106 17.22146 4.19481 -0.019828 0.017336 0.012909
4.30455 17.24904 9.48223 0.025897 0.002258 0.005295
1.08340 16.98496 5.83039 0.000286 -0.001136 -0.054754
3.22455 20.09148 7.24216 0.154450 0.007020 -0.151350
4.43730 20.15033 6.12870 -0.123190 0.060147 0.122778
-----------------------------------------------------------------------------------
total drift: -0.034193 -0.040147 -0.023629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4050589882 eV
energy without entropy= -444.3859356882 energy(sigma->0) = -444.39868455
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.793
6 0.709 0.927 0.151 1.787
7 0.725 0.940 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.954 0.484 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.790
17 0.705 0.928 0.167 1.800
18 0.725 0.919 0.056 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.164 1.784
27 0.709 0.928 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.929 0.152 1.791
37 0.704 0.919 0.167 1.789
38 0.724 0.920 0.056 1.700
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 0.627 0.955 0.486 2.069
43 1.236 2.976 0.005 4.217
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.244 2.937 0.009 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.190
56 1.235 2.978 0.005 4.219
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 0.144
63 0.142 0.005 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.755 0.005 5.232
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.062
80 1.505 3.544 0.003 5.052
--------------------------------------------------
tot 61.82 110.39 5.01 177.22
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 804.426
User time (sec): 802.554
System time (sec): 1.872
Elapsed time (sec): 804.470
Maximum memory used (kb): 1578356.
Average memory used (kb): N/A
Minor page faults: 171270
Major page faults: 0
Voluntary context switches: 9111