iterations/neb0_image09_iter63_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 22:17:12
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.37 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.34 28 2.36 7 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.38 38 2.38 27 2.38
27 0.610 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.340 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.780- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.626 0.701- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.948 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.434 0.754 0.656- 79 0.98
74 0.440 0.689 0.647- 42 1.69 11 1.73
75 0.783 0.682 0.718- 42 1.60
76 0.266 0.684 0.394- 11 1.62
77 0.548 0.679 0.887- 42 1.60
78 0.140 0.661 0.585- 11 1.79
79 0.437 0.793 0.659- 73 0.98
80 0.554 0.660 0.452- 11 1.69
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)
0.849696490 0.307877840 0.062644720
0.850186880 0.385222040 0.444510790
0.099630930 0.307597420 0.192757610
0.100038760 0.383584800 0.318179690
0.861429070 0.542434510 0.439336640
0.104660810 0.537961700 0.304749130
0.849382740 0.458862310 0.065771310
0.845897900 0.229903630 0.442312270
0.100059650 0.458707030 0.193087580
0.095684020 0.229139920 0.313700500
0.353678560 0.659335710 0.517155820
0.850101040 0.308129480 0.565186800
0.850096570 0.384439950 0.938408310
0.100096270 0.309573180 0.694488900
0.100818430 0.388287280 0.812315470
0.851898450 0.537755910 0.951235510
0.103392000 0.543619040 0.820861660
0.851192470 0.464303180 0.560790320
0.846045590 0.229221170 0.942601270
0.101393920 0.466958310 0.690674750
0.096307500 0.230446640 0.814909980
0.349499600 0.307863940 0.062694060
0.350030090 0.385482230 0.444406110
0.599535650 0.308047000 0.192668700
0.600196050 0.384003150 0.318510700
0.353892030 0.541332570 0.435112510
0.609515310 0.541162490 0.310200150
0.353263400 0.458694770 0.068419740
0.345584600 0.229859790 0.442143120
0.603253370 0.460506710 0.197631390
0.595785140 0.229558370 0.313882870
0.349195480 0.308249670 0.564415170
0.350604110 0.384623340 0.939522780
0.599235670 0.308708140 0.693538660
0.599905010 0.386857420 0.812247530
0.353565340 0.536974110 0.953666550
0.600285670 0.541610460 0.819292210
0.351355190 0.464297850 0.560581210
0.346231820 0.229207960 0.942768160
0.600872350 0.465135640 0.691057310
0.595991840 0.229944590 0.814595920
0.587346430 0.663059740 0.746149030
0.340286940 0.592142820 0.524748450
0.112827440 0.589600080 0.208337000
0.334883770 0.178332250 0.540487150
0.084623170 0.177414290 0.215932750
0.363984270 0.589214790 0.047087310
0.110857960 0.604362640 0.779545430
0.334859790 0.177705640 0.041094710
0.084960450 0.179883740 0.713938330
0.875496550 0.590671060 0.539023020
0.617384590 0.591186790 0.209458180
0.834668100 0.178427430 0.540788380
0.585008820 0.177917650 0.215842660
0.861178540 0.590067730 0.044647590
0.592296200 0.597217780 0.744819200
0.834877430 0.177695150 0.040886670
0.584883270 0.179106480 0.714379600
0.012137520 0.594189790 0.149019240
0.933797160 0.175232730 0.601035390
0.183617590 0.173841140 0.155817380
0.263431710 0.594228230 0.106772590
0.113590570 0.625626140 0.700517070
0.933897470 0.174008340 0.100953900
0.184517720 0.176003140 0.654230760
0.947673870 0.622669550 0.529191940
0.514588720 0.595673170 0.152002260
0.434021390 0.174781860 0.600556220
0.684005870 0.174328220 0.155714510
0.761731770 0.594763210 0.105865920
0.433873190 0.174161150 0.101215330
0.684190070 0.175506200 0.654363880
0.434056660 0.753991990 0.655940210
0.440135080 0.688766800 0.647493520
0.782652770 0.681516840 0.718005090
0.265535130 0.683725630 0.393611060
0.547544530 0.678678960 0.886570310
0.140114610 0.660960700 0.584545030
0.437094600 0.792509680 0.659113400
0.553925160 0.659783530 0.451517070
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)
0.84969649 0.30787784 0.06264472
0.85018688 0.38522204 0.44451079
0.09963093 0.30759742 0.19275761
0.10003876 0.38358480 0.31817969
0.86142907 0.54243451 0.43933664
0.10466081 0.53796170 0.30474913
0.84938274 0.45886231 0.06577131
0.84589790 0.22990363 0.44231227
0.10005965 0.45870703 0.19308758
0.09568402 0.22913992 0.31370050
0.35367856 0.65933571 0.51715582
0.85010104 0.30812948 0.56518680
0.85009657 0.38443995 0.93840831
0.10009627 0.30957318 0.69448890
0.10081843 0.38828728 0.81231547
0.85189845 0.53775591 0.95123551
0.10339200 0.54361904 0.82086166
0.85119247 0.46430318 0.56079032
0.84604559 0.22922117 0.94260127
0.10139392 0.46695831 0.69067475
0.09630750 0.23044664 0.81490998
0.34949960 0.30786394 0.06269406
0.35003009 0.38548223 0.44440611
0.59953565 0.30804700 0.19266870
0.60019605 0.38400315 0.31851070
0.35389203 0.54133257 0.43511251
0.60951531 0.54116249 0.31020015
0.35326340 0.45869477 0.06841974
0.34558460 0.22985979 0.44214312
0.60325337 0.46050671 0.19763139
0.59578514 0.22955837 0.31388287
0.34919548 0.30824967 0.56441517
0.35060411 0.38462334 0.93952278
0.59923567 0.30870814 0.69353866
0.59990501 0.38685742 0.81224753
0.35356534 0.53697411 0.95366655
0.60028567 0.54161046 0.81929221
0.35135519 0.46429785 0.56058121
0.34623182 0.22920796 0.94276816
0.60087235 0.46513564 0.69105731
0.59599184 0.22994459 0.81459592
0.58734643 0.66305974 0.74614903
0.34028694 0.59214282 0.52474845
0.11282744 0.58960008 0.20833700
0.33488377 0.17833225 0.54048715
0.08462317 0.17741429 0.21593275
0.36398427 0.58921479 0.04708731
0.11085796 0.60436264 0.77954543
0.33485979 0.17770564 0.04109471
0.08496045 0.17988374 0.71393833
0.87549655 0.59067106 0.53902302
0.61738459 0.59118679 0.20945818
0.83466810 0.17842743 0.54078838
0.58500882 0.17791765 0.21584266
0.86117854 0.59006773 0.04464759
0.59229620 0.59721778 0.74481920
0.83487743 0.17769515 0.04088667
0.58488327 0.17910648 0.71437960
0.01213752 0.59418979 0.14901924
0.93379716 0.17523273 0.60103539
0.18361759 0.17384114 0.15581738
0.26343171 0.59422823 0.10677259
0.11359057 0.62562614 0.70051707
0.93389747 0.17400834 0.10095390
0.18451772 0.17600314 0.65423076
0.94767387 0.62266955 0.52919194
0.51458872 0.59567317 0.15200226
0.43402139 0.17478186 0.60055622
0.68400587 0.17432822 0.15571451
0.76173177 0.59476321 0.10586592
0.43387319 0.17416115 0.10121533
0.68419007 0.17550620 0.65436388
0.43405666 0.75399199 0.65594021
0.44013508 0.68876680 0.64749352
0.78265277 0.68151684 0.71800509
0.26553513 0.68372563 0.39361106
0.54754453 0.67867896 0.88657031
0.14011461 0.66096070 0.58454503
0.43709460 0.79250968 0.65911340
0.55392516 0.65978353 0.45151707
position of ions in cartesian coordinates (Angst):
6.51130917 7.79737575 0.67889712
6.51506708 9.75621043 4.81727900
0.76348178 7.79027378 2.08896434
0.76660702 9.71474536 3.44819603
6.60121711 13.73780489 4.76120540
0.80202625 13.62452561 3.30264556
6.50890487 11.62123864 0.71278079
6.48220020 5.82258531 4.79345307
0.76676710 11.61730598 2.09254031
0.73323621 5.80324344 3.39965388
2.71027417 16.69846806 5.60455208
6.51440928 7.80374884 6.12507630
6.51437503 9.73640306 10.16977484
0.76704773 7.84031227 7.52635678
0.77258171 9.83384131 8.80327395
6.52818301 13.61931373 10.30878654
0.79230324 13.76780453 8.89589123
6.52277302 11.75903520 6.07743050
6.48333196 5.80530120 10.21521504
0.77699175 11.82627955 7.48502184
0.73801400 5.83633769 8.83139133
2.67825038 7.79702372 0.67943183
2.68231558 9.76280005 4.81614456
4.59430164 7.80165993 2.08800080
4.59936235 9.72534058 3.45178327
2.71191002 13.70989693 4.71542740
4.67077677 13.70558945 3.36171968
2.70709276 11.61699548 0.74148251
2.64824935 5.82147501 4.79161995
4.62279090 11.66288504 2.14178276
4.56556111 5.81384119 3.40163027
2.67591988 7.80679279 6.11671395
2.68671436 9.74104763 10.18185264
4.59200286 7.81840410 7.51605878
4.59713208 9.79762839 8.80253767
2.70940656 13.59951370 10.33513236
4.60004912 13.71693483 8.87888270
2.69246996 11.75890021 6.07516432
2.65320906 5.80496664 10.21702367
4.60454491 11.78011825 7.48916774
4.56714507 5.82362268 8.82798778
4.50089443 16.79278359 8.08621104
2.60765285 14.99672749 5.68683539
0.86460796 14.93232955 2.25780224
2.56624782 4.51647823 5.85739977
0.64847581 4.49322979 2.34011935
2.78924786 14.92257161 0.51029742
0.84951563 15.30620909 8.44813651
2.56606406 4.50060858 0.44535406
0.65106042 4.55577158 7.73713531
6.70901761 14.95945340 5.84153261
4.73107985 14.97251488 2.26995276
6.39614512 4.51888878 5.86066428
4.48298109 4.50597799 2.33914303
6.59929727 14.94417334 0.48385754
4.53882501 15.12525694 8.07179932
6.39774923 4.50034291 0.44309947
4.48201899 4.53608653 7.74191746
0.09301103 15.04856946 1.61496025
7.15578102 4.43797917 6.51357679
1.40707995 4.40273548 1.68863346
2.01870354 15.04954300 1.15712232
0.87045590 15.84473275 7.59168562
7.15654970 4.40697002 1.09406366
1.41397774 4.45749072 7.09006885
7.26211963 15.76985356 5.73499064
3.94334482 15.08613784 1.64728801
3.32594931 4.42656034 6.50838390
5.24160538 4.41507137 1.68751863
5.83722673 15.06309201 1.14729650
3.32481364 4.41084012 1.09689685
5.24301693 4.44490512 7.09151150
3.32621959 19.09575194 7.10859460
3.37279913 17.44384573 7.01705562
5.99754644 17.26023179 7.78120784
2.03482225 17.31617205 4.26566540
4.19588849 17.18835908 9.60799296
1.07371227 16.73962288 6.33486647
3.34949963 20.07125866 7.14298329
4.24478389 16.70980964 4.89320788
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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 2348
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 : 1704
total energy-change (2. order) : 0.2096353E+04 (-0.1161083E+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 = 24073.53727432
-Hartree energ DENC = -38248.51272011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20617384
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00487819
eigenvalues EBANDS = -538.97045410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.35250504 eV
energy without entropy = 2096.34762685 energy(sigma->0) = 2096.35087897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2237108E+04 (-0.2145809E+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 = 24073.53727432
-Hartree energ DENC = -38248.51272011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20617384
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02036995
eigenvalues EBANDS = -2776.09440450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.75595361 eV
energy without entropy = -140.77632356 energy(sigma->0) = -140.76274359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3255102E+03 (-0.3220461E+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 = 24073.53727432
-Hartree energ DENC = -38248.51272011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20617384
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01487327
eigenvalues EBANDS = -3101.56936890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.26616122 eV
energy without entropy = -466.25128796 energy(sigma->0) = -466.26120347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1292077E+02 (-0.1286805E+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 = 24073.53727432
-Hartree energ DENC = -38248.51272011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20617384
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01632945
eigenvalues EBANDS = -3114.48868268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.18693120 eV
energy without entropy = -479.17060174 energy(sigma->0) = -479.18148804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4791181E+00 (-0.4788686E+00)
number of electron 325.9999828 magnetization
augmentation part 12.2019536 magnetization
Broyden mixing:
rms(total) = 0.42699E+01 rms(broyden)= 0.42665E+01
rms(prec ) = 0.44528E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38248.51272011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20617384
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01635786
eigenvalues EBANDS = -3114.96777239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66604931 eV
energy without entropy = -479.64969145 energy(sigma->0) = -479.66059669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3256421E+02 (-0.1429425E+02)
number of electron 325.9999848 magnetization
augmentation part 9.4454710 magnetization
Broyden mixing:
rms(total) = 0.27139E+01 rms(broyden)= 0.27119E+01
rms(prec ) = 0.27756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38653.64637355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42590268
PAW double counting = 19895.26935570 -19226.27735015
entropy T*S EENTRO = 0.01600084
eigenvalues EBANDS = -2697.30852149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.10183745 eV
energy without entropy = -447.11783829 energy(sigma->0) = -447.10717106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2051035E+01 (-0.7710512E+01)
number of electron 325.9999861 magnetization
augmentation part 9.1005235 magnetization
Broyden mixing:
rms(total) = 0.13689E+01 rms(broyden)= 0.13671E+01
rms(prec ) = 0.14359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
1.1946 0.7904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38709.66290236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44095387
PAW double counting = 26859.61700334 -26190.66527152
entropy T*S EENTRO = -0.01541025
eigenvalues EBANDS = -2647.28639450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.15287289 eV
energy without entropy = -449.13746264 energy(sigma->0) = -449.14773614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2952630E+01 (-0.8134683E+00)
number of electron 325.9999854 magnetization
augmentation part 9.1042397 magnetization
Broyden mixing:
rms(total) = 0.82000E+00 rms(broyden)= 0.81852E+00
rms(prec ) = 0.86452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
1.5058 1.1337 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38717.47068190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97583882
PAW double counting = 30786.19748305 -30116.81991398
entropy T*S EENTRO = -0.03022281
eigenvalues EBANDS = -2639.47189410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20024239 eV
energy without entropy = -446.17001958 energy(sigma->0) = -446.19016812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5369096E+00 (-0.1213987E+01)
number of electron 325.9999858 magnetization
augmentation part 9.4054226 magnetization
Broyden mixing:
rms(total) = 0.46155E+00 rms(broyden)= 0.45900E+00
rms(prec ) = 0.53623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.1709 0.9652 0.9652 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38738.01240099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82196056
PAW double counting = 33253.75589198 -32584.27643735
entropy T*S EENTRO = -0.00811371
eigenvalues EBANDS = -2621.43720105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.73715203 eV
energy without entropy = -446.72903832 energy(sigma->0) = -446.73444746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6681903E+00 (-0.5618520E-01)
number of electron 325.9999853 magnetization
augmentation part 9.1757373 magnetization
Broyden mixing:
rms(total) = 0.42146E+00 rms(broyden)= 0.41899E+00
rms(prec ) = 0.46895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
2.2223 1.0937 1.0937 0.8129 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.86772874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45575301
PAW double counting = 34915.00220845 -34245.77063541
entropy T*S EENTRO = -0.03902545
eigenvalues EBANDS = -2598.26868212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06896173 eV
energy without entropy = -446.02993628 energy(sigma->0) = -446.05595324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1651280E+00 (-0.3841546E+00)
number of electron 325.9999859 magnetization
augmentation part 9.3145119 magnetization
Broyden mixing:
rms(total) = 0.41189E+00 rms(broyden)= 0.40904E+00
rms(prec ) = 0.47883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.3235 1.4845 0.9465 0.9465 0.6069 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38768.57779576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83524954
PAW double counting = 34923.94596684 -34254.65180025
entropy T*S EENTRO = 0.00735845
eigenvalues EBANDS = -2593.21221710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23408974 eV
energy without entropy = -446.24144819 energy(sigma->0) = -446.23654256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2375679E+00 (-0.8693459E-01)
number of electron 325.9999855 magnetization
augmentation part 9.1561359 magnetization
Broyden mixing:
rms(total) = 0.21945E+00 rms(broyden)= 0.21648E+00
rms(prec ) = 0.24500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.3955 2.3955 0.9980 0.9980 0.9524 0.5559 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38767.27949584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07403533
PAW double counting = 34965.66396533 -34296.31666258
entropy T*S EENTRO = -0.06491397
eigenvalues EBANDS = -2594.49259861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99652181 eV
energy without entropy = -445.93160784 energy(sigma->0) = -445.97488382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1220539E-01 (-0.6638778E-01)
number of electron 325.9999857 magnetization
augmentation part 9.2865760 magnetization
Broyden mixing:
rms(total) = 0.21908E+00 rms(broyden)= 0.21773E+00
rms(prec ) = 0.25565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
2.4313 2.4313 0.9513 0.9513 0.8643 0.8643 0.5174 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38763.64071409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82943296
PAW double counting = 34658.03527391 -33988.52376752
entropy T*S EENTRO = -0.05414021
eigenvalues EBANDS = -2598.07396078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00872720 eV
energy without entropy = -445.95458699 energy(sigma->0) = -445.99068046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2998751E-01 (-0.2064446E-01)
number of electron 325.9999855 magnetization
augmentation part 9.2258313 magnetization
Broyden mixing:
rms(total) = 0.46986E-01 rms(broyden)= 0.44488E-01
rms(prec ) = 0.50629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.4393 2.3160 1.4820 0.9643 0.9643 0.7759 0.7759 0.4858 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38763.35910467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92885053
PAW double counting = 34642.56514280 -33973.06029293
entropy T*S EENTRO = -0.07868856
eigenvalues EBANDS = -2598.39379538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97873969 eV
energy without entropy = -445.90005113 energy(sigma->0) = -445.95251017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4346085E-02 (-0.9102249E-03)
number of electron 325.9999856 magnetization
augmentation part 9.2204909 magnetization
Broyden mixing:
rms(total) = 0.28759E-01 rms(broyden)= 0.28696E-01
rms(prec ) = 0.33324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
2.8623 2.4549 1.3831 0.9357 0.9357 0.8972 0.8972 0.7197 0.4952 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38764.42923109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02925978
PAW double counting = 34660.46518629 -33990.97477929
entropy T*S EENTRO = -0.07937796
eigenvalues EBANDS = -2597.41329203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98308577 eV
energy without entropy = -445.90370782 energy(sigma->0) = -445.95662645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1357822E-02 (-0.2955731E-03)
number of electron 325.9999856 magnetization
augmentation part 9.2291617 magnetization
Broyden mixing:
rms(total) = 0.69104E-02 rms(broyden)= 0.67671E-02
rms(prec ) = 0.10289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
2.9479 2.4489 1.9092 0.9138 0.9138 1.0032 1.0032 0.7297 0.7297 0.4929
0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38763.51014452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00590340
PAW double counting = 34603.96096619 -33934.44177859
entropy T*S EENTRO = -0.07946789
eigenvalues EBANDS = -2598.33907071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98444359 eV
energy without entropy = -445.90497571 energy(sigma->0) = -445.95795430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3127288E-02 (-0.5162763E-03)
number of electron 325.9999856 magnetization
augmentation part 9.2396928 magnetization
Broyden mixing:
rms(total) = 0.39394E-01 rms(broyden)= 0.39268E-01
rms(prec ) = 0.46183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
3.3349 2.2876 2.2876 0.9131 0.9131 0.9908 0.9908 0.9702 0.7218 0.7218
0.4924 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38763.48577557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01997601
PAW double counting = 34596.69729705 -33927.18548318
entropy T*S EENTRO = -0.07806973
eigenvalues EBANDS = -2598.37466399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98757088 eV
energy without entropy = -445.90950116 energy(sigma->0) = -445.96154764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2371526E-02 (-0.1763144E-02)
number of electron 325.9999855 magnetization
augmentation part 9.2156533 magnetization
Broyden mixing:
rms(total) = 0.47370E-01 rms(broyden)= 0.47003E-01
rms(prec ) = 0.54369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
3.5060 2.4896 2.4896 1.4709 0.9087 0.9087 0.9852 0.9852 0.7275 0.7275
0.3157 0.4788 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38763.14101380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04461505
PAW double counting = 34608.66410204 -33939.15807058
entropy T*S EENTRO = -0.07917114
eigenvalues EBANDS = -2598.73955251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98994241 eV
energy without entropy = -445.91077127 energy(sigma->0) = -445.96355203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1060432E-02 (-0.1576087E-03)
number of electron 325.9999856 magnetization
augmentation part 9.2259925 magnetization
Broyden mixing:
rms(total) = 0.10005E-01 rms(broyden)= 0.98603E-02
rms(prec ) = 0.11378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
3.5026 2.8081 2.4252 1.7594 0.8993 0.8993 0.9415 0.9415 0.8069 0.8069
0.3157 0.6202 0.4881 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.74035524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02788416
PAW double counting = 34607.27658568 -33937.76833775
entropy T*S EENTRO = -0.07930272
eigenvalues EBANDS = -2599.12662551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99100284 eV
energy without entropy = -445.91170012 energy(sigma->0) = -445.96456860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1146635E-02 (-0.3835576E-04)
number of electron 325.9999856 magnetization
augmentation part 9.2288791 magnetization
Broyden mixing:
rms(total) = 0.34416E-02 rms(broyden)= 0.33588E-02
rms(prec ) = 0.40708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
4.0694 2.7432 2.4139 1.6993 0.9162 0.9162 0.9528 0.9528 0.8094 0.8094
0.3157 0.6950 0.6950 0.4789 0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.50311377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02003898
PAW double counting = 34605.01772205 -33935.50884688
entropy T*S EENTRO = -0.07934258
eigenvalues EBANDS = -2599.35775580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99214948 eV
energy without entropy = -445.91280690 energy(sigma->0) = -445.96570195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6936248E-03 (-0.1553532E-04)
number of electron 325.9999856 magnetization
augmentation part 9.2305629 magnetization
Broyden mixing:
rms(total) = 0.48431E-02 rms(broyden)= 0.47959E-02
rms(prec ) = 0.56132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
4.9919 2.9538 2.4189 1.8521 1.3739 0.8944 0.8944 0.9513 0.9513 0.8203
0.8203 0.8232 0.3157 0.6747 0.4823 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.41248650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02034754
PAW double counting = 34603.98816480 -33934.47917136
entropy T*S EENTRO = -0.07928799
eigenvalues EBANDS = -2599.44955811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99284310 eV
energy without entropy = -445.91355511 energy(sigma->0) = -445.96641377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6678357E-03 (-0.7816100E-05)
number of electron 325.9999856 magnetization
augmentation part 9.2305666 magnetization
Broyden mixing:
rms(total) = 0.40696E-02 rms(broyden)= 0.40688E-02
rms(prec ) = 0.46724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
6.0876 2.9346 2.3584 2.3584 1.5648 0.9416 0.9416 0.8989 0.8989 0.9440
0.9440 0.3157 0.7655 0.7655 0.6884 0.4817 0.5187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.26638030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01912539
PAW double counting = 34607.67331270 -33938.16433532
entropy T*S EENTRO = -0.07932476
eigenvalues EBANDS = -2599.59505717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99351094 eV
energy without entropy = -445.91418618 energy(sigma->0) = -445.96706935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2465216E-03 (-0.3022760E-05)
number of electron 325.9999856 magnetization
augmentation part 9.2299119 magnetization
Broyden mixing:
rms(total) = 0.20394E-02 rms(broyden)= 0.20347E-02
rms(prec ) = 0.23205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
6.3231 3.2027 2.4802 2.1097 1.5232 1.1823 1.1823 0.9222 0.9222 0.8637
0.8637 0.9354 0.7886 0.7886 0.3157 0.6716 0.4821 0.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.20718357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01917029
PAW double counting = 34607.45023646 -33937.94177447
entropy T*S EENTRO = -0.07934475
eigenvalues EBANDS = -2599.65400996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99375746 eV
energy without entropy = -445.91441271 energy(sigma->0) = -445.96730921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1464516E-03 (-0.7099134E-05)
number of electron 325.9999856 magnetization
augmentation part 9.2282670 magnetization
Broyden mixing:
rms(total) = 0.45949E-02 rms(broyden)= 0.45676E-02
rms(prec ) = 0.53008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
6.8225 3.0090 2.4690 2.4690 1.6162 1.0398 1.0398 0.9252 0.9252 0.9679
0.9679 0.3157 0.9158 0.7951 0.7951 0.7171 0.7171 0.5192 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.18363437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02041660
PAW double counting = 34609.32493163 -33939.81729274
entropy T*S EENTRO = -0.07938381
eigenvalues EBANDS = -2599.67808974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99390391 eV
energy without entropy = -445.91452010 energy(sigma->0) = -445.96744264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3467349E-04 (-0.1276778E-05)
number of electron 325.9999856 magnetization
augmentation part 9.2288416 magnetization
Broyden mixing:
rms(total) = 0.21426E-02 rms(broyden)= 0.21406E-02
rms(prec ) = 0.24745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
7.1291 3.2111 2.5621 2.5621 1.3757 1.3757 1.1875 1.1875 0.8758 0.8758
0.9299 0.9299 0.8642 0.8642 0.3157 0.7796 0.7796 0.6910 0.4817 0.5195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.17755603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02009395
PAW double counting = 34608.29974951 -33938.79160883
entropy T*S EENTRO = -0.07935852
eigenvalues EBANDS = -2599.68440719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99393858 eV
energy without entropy = -445.91458006 energy(sigma->0) = -445.96748574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5276792E-04 (-0.9606233E-06)
number of electron 325.9999856 magnetization
augmentation part 9.2291030 magnetization
Broyden mixing:
rms(total) = 0.11935E-02 rms(broyden)= 0.11904E-02
rms(prec ) = 0.13822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
7.2775 3.2542 2.5163 2.5163 1.5351 1.5351 1.0514 1.0514 0.9104 0.9104
1.0088 1.0088 0.8803 0.8803 0.3157 0.8137 0.8137 0.7940 0.6989 0.5193
0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.16673128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01999551
PAW double counting = 34608.03315075 -33938.52462094
entropy T*S EENTRO = -0.07935776
eigenvalues EBANDS = -2599.69557616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99399135 eV
energy without entropy = -445.91463359 energy(sigma->0) = -445.96753876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2063283E-04 (-0.7584321E-06)
number of electron 325.9999856 magnetization
augmentation part 9.2296209 magnetization
Broyden mixing:
rms(total) = 0.99986E-03 rms(broyden)= 0.98397E-03
rms(prec ) = 0.11341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
7.5397 3.4017 2.9589 2.3099 2.3099 1.5584 1.1486 1.1486 1.0704 1.0704
0.3157 0.8901 0.8901 0.8688 0.8688 0.8253 0.8253 0.8492 0.7227 0.7227
0.5191 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.16854452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01995809
PAW double counting = 34607.82679950 -33938.31840964
entropy T*S EENTRO = -0.07933048
eigenvalues EBANDS = -2599.69363346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99401198 eV
energy without entropy = -445.91468150 energy(sigma->0) = -445.96756849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2529499E-04 (-0.2610701E-06)
number of electron 325.9999856 magnetization
augmentation part 9.2296189 magnetization
Broyden mixing:
rms(total) = 0.10806E-02 rms(broyden)= 0.10798E-02
rms(prec ) = 0.12435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
7.6027 3.8445 2.6921 2.3618 2.3618 1.4652 1.1165 1.1165 1.1911 1.1911
0.8992 0.8992 0.3157 0.9066 0.9066 0.9040 0.8234 0.8234 0.7401 0.7401
0.6747 0.5193 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.16448731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02033055
PAW double counting = 34607.72407241 -33938.21593859
entropy T*S EENTRO = -0.07933121
eigenvalues EBANDS = -2599.69783165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99403728 eV
energy without entropy = -445.91470607 energy(sigma->0) = -445.96759354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4502817E-05 (-0.9906282E-07)
number of electron 325.9999856 magnetization
augmentation part 9.2296189 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53727432
-Hartree energ DENC = -38762.15500805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02008272
PAW double counting = 34607.78603093 -33938.27788867
entropy T*S EENTRO = -0.07933802
eigenvalues EBANDS = -2599.70706922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99404178 eV
energy without entropy = -445.91470376 energy(sigma->0) = -445.96759578
--------------------------------------------------------------------------------------------------------
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 -89.9455 2 -89.9484 3 -89.9391 4 -89.9322 5 -90.0828
6 -90.1072 7 -89.8228 8 -90.2869 9 -89.8169 10 -90.2786
11 -89.7523 12 -89.9063 13 -89.9454 14 -89.9339 15 -90.0250
16 -90.2492 17 -90.1818 18 -89.9295 19 -90.2730 20 -89.9826
21 -90.2880 22 -89.9414 23 -89.9542 24 -89.9433 25 -89.9208
26 -90.0120 27 -90.1677 28 -89.8149 29 -90.2884 30 -89.8419
31 -90.2814 32 -89.9089 33 -89.9515 34 -89.9201 35 -89.9963
36 -90.2133 37 -90.3175 38 -89.9213 39 -90.2704 40 -89.9864
41 -90.2850 42 -90.0220 43 -76.0862 44 -76.8648 45 -77.0583
46 -77.0586 47 -76.8176 48 -76.2425 49 -77.0587 50 -77.0663
51 -76.3827 52 -76.8498 53 -77.0499 54 -77.0583 55 -76.8474
56 -76.5378 57 -77.0619 58 -77.0546 59 -40.0362 60 -40.3665
61 -40.3942 62 -39.9474 63 -39.2096 64 -40.3942 65 -40.3693
66 -39.9120 67 -40.0158 68 -40.3786 69 -40.3913 70 -39.9166
71 -40.3921 72 -40.3625 73 -37.5189 74 -67.8424 75 -80.1980
76 -79.4287 77 -80.2503 78 -79.6065 79 -77.7738 80 -79.1293
E-fermi : -0.9633 XC(G=0): -5.5308 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.1419 2.00000
3 -23.9942 2.00000
4 -23.3031 2.00000
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160 -1.5284 2.00048
161 -1.0921 1.87749
162 -1.0049 1.34317
163 -0.9871 1.20002
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182 1.6404 -0.00000
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200 2.9886 -0.00000
201 3.0789 -0.00000
202 3.0944 -0.00000
203 3.1020 -0.00000
204 3.1382 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.1410 2.00000
3 -23.9939 2.00000
4 -23.3039 2.00000
5 -22.9047 2.00000
6 -22.0350 2.00000
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17 -20.6758 2.00000
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20 -20.5206 2.00000
21 -20.3393 2.00000
22 -20.0748 2.00000
23 -14.8091 2.00000
24 -11.9172 2.00000
25 -11.9167 2.00000
26 -11.2747 2.00000
27 -11.2616 2.00000
28 -11.0316 2.00000
29 -11.0257 2.00000
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31 -10.9110 2.00000
32 -10.7224 2.00000
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35 -10.5597 2.00000
36 -10.3842 2.00000
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39 -10.3321 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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 30251.16104-36035.06226 29857.37258 61.38724 45.46831 -0.20879
Hartree 34661.10928-29660.09103 33760.98514 14.92722 60.53087 14.35086
E(xc) -1328.11947 -1329.73518 -1327.46191 0.29324 -0.19561 -0.25108
Local -69170.56141 61429.37031-67840.56588 -73.88946 -114.35041 -22.20789
n-local 888.48609 908.26936 908.39371 -1.11219 0.39567 4.07114
augment -22.28877 -20.90943 -24.09076 -0.28815 0.46190 0.85823
Kinetic 4567.90878 4544.70195 4502.74997 -2.31529 7.97262 2.51849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7478034 -18.8996282 -18.0604835 -0.9973991 0.2833492 -0.8690344
in kB -5.9019450 -14.3969278 -13.7577032 -0.7597760 0.2158433 -0.6619932
external PRESSURE = -11.3521920 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.212E+02 -.128E+03 0.275E+02 0.256E+02 0.135E+03 -.280E+02 -.432E+01 -.657E+01 0.614E+00 -.162E-03 -.140E-02 -.202E-03
0.389E+02 -.850E+02 0.297E+02 -.441E+02 0.860E+02 -.339E+02 0.526E+01 -.103E+01 0.428E+01 0.624E-04 -.102E-02 -.169E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.468E+01 -.189E-04 0.444E-03 -.420E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.103E-04 0.295E-03 -.182E-04
0.322E+02 -.862E+02 -.307E+02 -.370E+02 0.872E+02 0.350E+02 0.482E+01 -.104E+01 -.430E+01 0.590E-04 -.992E-03 -.410E-04
-.416E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.215E-04 0.293E-03 0.348E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.870E+00 0.466E+01 0.300E-05 0.446E-03 0.760E-05
0.627E+01 -.518E+02 -.228E+01 -.650E+01 0.448E+02 0.198E+01 0.199E+00 0.703E+01 0.248E+00 -.116E-03 0.241E-02 0.139E-03
0.301E+02 -.596E+03 -.608E+02 -.358E+02 0.610E+03 0.610E+02 0.575E+01 -.139E+02 -.254E+00 -.885E-04 -.137E-02 -.108E-02
-.209E+03 -.823E+03 -.475E+02 0.253E+03 0.838E+03 0.381E+02 -.442E+02 -.152E+02 0.944E+01 0.780E-02 -.438E-02 0.339E-02
0.125E+03 -.867E+03 0.334E+03 -.143E+03 0.886E+03 -.371E+03 0.180E+02 -.183E+02 0.367E+02 -.342E-02 -.382E-02 -.597E-02
0.383E+02 -.803E+03 -.320E+03 -.477E+02 0.817E+03 0.364E+03 0.939E+01 -.132E+02 -.443E+02 0.260E-02 -.511E-02 0.853E-02
0.189E+03 -.750E+03 -.298E+02 -.211E+03 0.760E+03 0.360E+02 0.218E+02 -.100E+02 -.608E+01 -.875E-02 -.768E-02 -.330E-02
0.955E+01 -.812E+03 -.217E+02 -.855E+01 0.859E+03 0.233E+02 -.100E+01 -.470E+02 -.147E+01 -.265E-03 0.882E-02 0.560E-03
-.237E+03 -.701E+03 0.230E+03 0.270E+03 0.704E+03 -.246E+03 -.328E+02 -.326E+01 0.153E+02 0.313E-02 -.891E-02 -.107E-01
-----------------------------------------------------------------------------------------------
-.750E+02 0.730E+02 0.350E+02 0.114E-12 0.682E-12 0.000E+00 0.750E+02 -.729E+02 -.350E+02 0.103E-02 -.978E-01 -.745E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51131 7.79738 0.67890 0.000618 0.012836 0.003051
6.51507 9.75621 4.81728 -0.003349 0.012174 -0.001528
0.76348 7.79027 2.08896 0.000786 0.010357 0.000921
0.76661 9.71475 3.44820 -0.013055 -0.002278 0.005019
6.60122 13.73780 4.76121 -0.024820 0.007191 0.014236
0.80203 13.62453 3.30265 0.066135 0.005788 0.015716
6.50890 11.62124 0.71278 -0.007893 0.004088 -0.001950
6.48220 5.82259 4.79345 -0.001550 -0.006776 -0.005003
0.76677 11.61731 2.09254 -0.001852 -0.022194 -0.032808
0.73324 5.80324 3.39965 0.003418 -0.000411 0.001704
2.71027 16.69847 5.60455 -0.054208 0.021671 0.050148
6.51441 7.80375 6.12508 -0.000211 0.002342 0.002913
6.51438 9.73640 10.16977 0.003235 0.007601 -0.009336
0.76705 7.84031 7.52636 -0.003554 -0.007577 -0.007381
0.77258 9.83384 8.80327 -0.001361 -0.005156 0.008007
6.52818 13.61931 10.30879 0.024927 0.013949 -0.010879
0.79230 13.76780 8.89589 0.005370 -0.113195 0.016975
6.52277 11.75904 6.07743 0.006412 -0.012125 -0.003825
6.48333 5.80530 10.21522 0.001496 -0.001692 -0.001346
0.77699 11.82628 7.48502 -0.007906 0.007293 0.009451
0.73801 5.83634 8.83139 -0.000767 0.001984 -0.000101
2.67825 7.79702 0.67943 0.004709 0.000483 0.006962
2.68232 9.76280 4.81614 0.007505 -0.024912 -0.038664
4.59430 7.80166 2.08800 0.004527 0.009770 -0.000496
4.59936 9.72534 3.45178 0.019370 0.007740 -0.011244
2.71191 13.70990 4.71543 0.020631 -0.041405 -0.005813
4.67078 13.70559 3.36172 -0.056733 0.040100 0.024806
2.70709 11.61700 0.74148 0.018751 -0.018244 0.014293
2.64825 5.82148 4.79162 0.000882 -0.008485 -0.009000
4.62279 11.66289 2.14178 0.001582 0.007319 0.009086
4.56556 5.81384 3.40163 0.003420 0.005552 -0.002668
2.67592 7.80679 6.11671 0.002103 -0.030377 0.023567
2.68671 9.74105 10.18185 0.006448 0.002439 -0.011307
4.59200 7.81840 7.51606 0.007856 0.008072 0.001698
4.59713 9.79763 8.80254 0.011574 -0.003670 0.005348
2.70941 13.59951 10.33513 -0.007250 0.002773 0.018187
4.60005 13.71693 8.87888 -0.012834 0.051782 -0.022131
2.69247 11.75890 6.07516 0.005291 0.023633 0.001013
2.65321 5.80497 10.21702 0.003050 -0.008847 -0.003465
4.60454 11.78012 7.48917 0.018963 -0.002216 -0.003083
4.56715 5.82362 8.82799 0.001330 0.000061 0.001314
4.50089 16.79278 8.08621 -0.039877 0.007598 -0.045937
2.60765 14.99673 5.68684 -0.022727 -0.006207 -0.050966
0.86461 14.93233 2.25780 -0.017610 0.007358 -0.005613
2.56625 4.51648 5.85740 -0.002160 0.007771 0.003146
0.64848 4.49323 2.34012 0.002365 0.004553 0.004677
2.78925 14.92257 0.51030 -0.001961 0.011625 0.013933
0.84952 15.30621 8.44814 -0.013629 0.216621 -0.230053
2.56606 4.50061 0.44535 0.000250 -0.001582 -0.000232
0.65106 4.55577 7.73714 0.001486 0.006507 0.002538
6.70902 14.95945 5.84153 -0.020195 -0.054520 0.002156
4.73108 14.97251 2.26995 -0.006746 -0.007963 -0.004597
6.39615 4.51889 5.86066 0.001203 0.001190 -0.002560
4.48298 4.50598 2.33914 0.001433 0.002341 0.005353
6.59930 14.94417 0.48386 -0.001598 0.010984 -0.001464
4.53883 15.12526 8.07180 0.033070 0.036865 0.007830
6.39775 4.50034 0.44310 0.002695 0.001952 -0.004560
4.48202 4.53609 7.74192 0.001133 0.004042 0.003263
0.09301 15.04857 1.61496 0.003591 0.011355 -0.010384
7.15578 4.43798 6.51358 0.002474 -0.003567 0.001744
1.40708 4.40274 1.68863 0.002636 -0.000091 0.000541
2.01870 15.04954 1.15712 -0.009887 0.000755 0.003341
0.87046 15.84473 7.59169 0.090864 -0.060713 0.094031
7.15655 4.40697 1.09406 0.001073 -0.001655 0.000237
1.41398 4.45749 7.09007 0.002833 0.003655 -0.000825
7.26212 15.76985 5.73499 0.016708 0.035046 0.028042
3.94334 15.08614 1.64729 0.023423 -0.004948 -0.004464
3.32595 4.42656 6.50838 0.003528 0.006524 0.002039
5.24161 4.41507 1.68752 0.000319 -0.002925 0.000837
5.83723 15.06309 1.14730 0.009615 -0.005930 0.005392
3.32481 4.41084 1.09690 0.002120 -0.002326 0.001243
5.24302 4.44491 7.09151 0.003205 -0.001048 0.001832
3.32622 19.09575 7.10859 -0.031889 0.008435 -0.044172
3.37280 17.44385 7.01706 0.029384 0.025061 0.023680
5.99755 17.26023 7.78121 -0.090109 -0.005757 0.032962
2.03482 17.31617 4.26567 0.021316 0.008227 0.116646
4.19589 17.18836 9.60799 0.006383 0.001152 -0.079719
1.07371 16.73962 6.33487 0.013433 -0.069928 0.070162
3.34950 20.07126 7.14298 -0.007064 0.061780 0.036388
4.24478 16.70981 4.89321 -0.064133 -0.209677 -0.028852
-----------------------------------------------------------------------------------
total drift: 0.029072 -0.017171 0.055017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9940417823 eV
energy without entropy= -445.9147037634 energy(sigma->0) = -445.96759578
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.173 1.797
6 0.714 0.919 0.154 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.888 0.453 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.917 0.060 1.700
16 0.719 0.903 0.153 1.775
17 0.709 0.908 0.188 1.805
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.707 0.924 0.184 1.814
27 0.715 0.903 0.152 1.769
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.780
37 0.707 0.904 0.176 1.787
38 0.727 0.921 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.629 0.947 0.477 2.053
43 1.244 2.952 0.006 4.202
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.952 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.200
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.140
74 1.008 2.075 0.006 3.090
75 1.475 3.747 0.006 5.227
76 1.473 3.750 0.005 5.228
77 1.474 3.748 0.006 5.228
78 1.471 3.739 0.003 5.213
79 1.471 3.743 0.007 5.221
80 1.475 3.731 0.004 5.211
--------------------------------------------------
tot 61.80 110.32 5.03 177.16
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 776.243
User time (sec): 774.499
System time (sec): 1.744
Elapsed time (sec): 776.325
Maximum memory used (kb): 1593536.
Average memory used (kb): N/A
Minor page faults: 172557
Major page faults: 0
Voluntary context switches: 8128