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 2024.09.18 20:51:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
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 0.99 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.012 0.462 0.077- 3 2.32 12 2.38 22 2.42 18 2.45
2 0.997 0.544 0.429- 43 1.66 4 2.34 23 2.35 11 2.40
3 0.268 0.463 0.191- 1 2.32 10 2.34 4 2.37 20 2.39
4 0.244 0.543 0.302- 44 1.70 21 2.33 2 2.34 3 2.37
5 0.000 0.237 0.432- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.250 0.237 0.318- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.000 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.250 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.000 0.387 0.437- 10 2.34 29 2.34 16 2.37 11 2.39
10 0.250 0.387 0.313- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.000 0.466 0.555- 32 2.35 9 2.39 13 2.39 2 2.40
12 0.007 0.540 0.954- 45 1.70 14 2.34 33 2.34 1 2.38
13 0.248 0.467 0.689- 30 2.39 11 2.39 14 2.44 19 2.45
14 0.233 0.548 0.811- 41 1.72 12 2.34 31 2.35 13 2.44
15 0.250 0.237 0.818- 51 1.64 34 2.29 17 2.33
16 0.000 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.250 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.000 0.387 0.937- 19 2.34 38 2.34 7 2.37 1 2.45
19 0.250 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.508 0.467 0.051- 48 1.97 3 2.39 37 2.39 22 2.40 31 2.47
21 0.487 0.556 0.427- 42 1.80 4 2.33 23 2.36 30 2.55
22 0.744 0.464 0.196- 29 2.34 23 2.38 20 2.40 1 2.42
23 0.742 0.545 0.308- 46 1.70 2 2.35 21 2.36 22 2.38
24 0.500 0.237 0.432- 6 2.29 25 2.29
25 0.750 0.237 0.318- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.500 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.750 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.500 0.387 0.437- 10 2.34 29 2.34 30 2.50
29 0.750 0.387 0.313- 9 2.34 28 2.34 22 2.34 27 2.37
30 0.496 0.471 0.555- 32 2.37 13 2.39 28 2.50 21 2.55
31 0.479 0.552 0.941- 47 1.69 14 2.35 33 2.36 20 2.47
32 0.750 0.467 0.681- 11 2.35 30 2.37 33 2.43 38 2.49
33 0.747 0.533 0.843- 48 1.81 12 2.34 31 2.36 32 2.43
34 0.500 0.237 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.750 0.237 0.818- 54 1.67 34 2.29 36 2.33
36 0.750 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.500 0.387 0.937- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.750 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.49
39 0.084 0.656 0.805- 41 1.74 58 2.29 56 2.35
40 0.481 0.688 0.450- 42 1.60 74 1.94 57 2.02 55 2.03
41 0.186 0.604 0.728- 14 1.72 39 1.74
42 0.460 0.625 0.462- 40 1.60 21 1.80
43 0.002 0.600 0.509- 59 0.99 2 1.66
44 0.248 0.597 0.211- 60 1.02 4 1.70
45 0.008 0.594 0.047- 61 1.02 12 1.70
46 0.752 0.594 0.203- 62 1.01 23 1.70
47 0.491 0.604 0.038- 63 1.01 31 1.69
48 0.700 0.474 0.930- 64 1.00 33 1.81 20 1.97
49 0.984 0.183 0.530- 67 0.97 5 1.73
50 0.243 0.183 0.220- 68 0.98 6 1.73
51 0.180 0.177 0.791- 69 0.99 15 1.64
52 0.780 0.183 0.229- 70 0.99 25 1.70
53 0.510 0.184 0.030- 71 0.99 34 1.70
54 0.817 0.181 0.753- 72 1.00 35 1.67
55 0.628 0.711 0.303- 40 2.03
56 0.798 0.628 0.762- 39 2.35
57 0.556 0.724 0.606- 40 2.02
58 0.064 0.719 0.655- 39 2.29
59 0.073 0.601 0.585- 43 0.99
60 0.149 0.599 0.148- 44 1.02
61 0.903 0.596 0.104- 45 1.02
62 0.650 0.599 0.146- 46 1.01
63 0.394 0.605 0.101- 47 1.01
64 0.805 0.452 0.949- 48 1.00
65 0.183 0.720 0.491- 74 1.07
66 0.210 0.714 0.337- 74 1.03
67 0.995 0.149 0.490- 49 0.97
68 0.124 0.174 0.193- 50 0.98
69 0.053 0.172 0.775- 51 0.99
70 0.697 0.179 0.160- 52 0.99
71 0.409 0.181 0.087- 53 0.99
72 0.854 0.183 0.665- 54 1.00
73 0.278 0.769 0.408- 74 1.06
74 0.270 0.727 0.416- 66 1.03 73 1.06 65 1.07 40 1.94
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.011533160 0.462137450 0.076828990
0.997160090 0.543922170 0.429228610
0.268006180 0.462553830 0.191224690
0.244102380 0.542666040 0.302119850
0.000000000 0.237112510 0.432492700
0.250000000 0.237112510 0.317507300
0.000000000 0.310029870 0.063109840
0.250000000 0.310029870 0.186890160
0.000000000 0.386534000 0.436722290
0.250000000 0.386534000 0.313277710
0.000035320 0.466036720 0.555077960
0.006655770 0.540019840 0.954383580
0.248354380 0.467452550 0.688559050
0.233210860 0.547992630 0.811248160
0.250000000 0.237112510 0.817507300
0.000000000 0.310029870 0.563109840
0.250000000 0.310029870 0.686890160
0.000000000 0.386534000 0.936722290
0.250000000 0.386534000 0.813277710
0.508417450 0.467339890 0.050991860
0.486852880 0.555753030 0.427397810
0.744079620 0.464260180 0.196228910
0.742477440 0.544864180 0.308456640
0.500000000 0.237112510 0.432492700
0.750000000 0.237112510 0.317507300
0.500000000 0.310029870 0.063109840
0.750000000 0.310029870 0.186890160
0.500000000 0.386534000 0.436722290
0.750000000 0.386534000 0.313277710
0.496245560 0.471256220 0.555339320
0.478923440 0.552294430 0.940707610
0.749857690 0.466608730 0.680730720
0.746697240 0.533257520 0.842647840
0.500000000 0.237112510 0.932492700
0.750000000 0.237112510 0.817507300
0.750000000 0.310029870 0.686890160
0.500000000 0.386534000 0.936722290
0.750000000 0.386534000 0.813277710
0.084498400 0.655813390 0.804912020
0.481095460 0.687676960 0.449561990
0.185956260 0.603869150 0.727898010
0.459938440 0.624899170 0.462331160
0.001908180 0.600035540 0.508862490
0.248208730 0.597393800 0.210813660
0.007973210 0.593947550 0.047432600
0.752127120 0.594492120 0.202899320
0.490613040 0.604304260 0.037857640
0.699846710 0.473807980 0.930039880
0.984266740 0.183323730 0.529687950
0.242734030 0.183126120 0.220303280
0.179538630 0.177071370 0.791127960
0.780102770 0.182587340 0.228531110
0.509797630 0.184355470 0.029567520
0.817294330 0.180561180 0.753217420
0.628387260 0.711259710 0.303461060
0.797953420 0.628225070 0.762277530
0.556171520 0.724360840 0.605895540
0.064340850 0.719053010 0.654710140
0.073493990 0.600619170 0.584978690
0.149029320 0.598547210 0.147710780
0.902549500 0.596358110 0.104181470
0.649586970 0.598954050 0.145555760
0.394278200 0.605150730 0.101449010
0.805365200 0.452184860 0.949448560
0.182883570 0.720349380 0.491104980
0.210286110 0.713500040 0.336785920
0.995357630 0.149048450 0.489791160
0.124312150 0.174288500 0.193328930
0.053339900 0.172445060 0.774646520
0.696507870 0.178558080 0.159656770
0.409430530 0.180843890 0.086793300
0.853938180 0.182514760 0.664656620
0.277783160 0.769263670 0.408390690
0.269933520 0.727435320 0.415673510
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
----------------------------------------------------------------------------------------
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= 186
number of dos NEDOS = 301 number of ions NIONS = 74
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 = 40 14 4 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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
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 40
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)
0.01153316 0.46213745 0.07682899
0.99716009 0.54392217 0.42922861
0.26800618 0.46255383 0.19122469
0.24410238 0.54266604 0.30211985
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00003532 0.46603672 0.55507796
0.00665577 0.54001984 0.95438358
0.24835438 0.46745255 0.68855905
0.23321086 0.54799263 0.81124816
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.50841745 0.46733989 0.05099186
0.48685288 0.55575303 0.42739781
0.74407962 0.46426018 0.19622891
0.74247744 0.54486418 0.30845664
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.49624556 0.47125622 0.55533932
0.47892344 0.55229443 0.94070761
0.74985769 0.46660873 0.68073072
0.74669724 0.53325752 0.84264784
0.50000000 0.23711251 0.93249270
0.75000000 0.23711251 0.81750730
0.75000000 0.31002987 0.68689016
0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.08449840 0.65581339 0.80491202
0.48109546 0.68767696 0.44956199
0.18595626 0.60386915 0.72789801
0.45993844 0.62489917 0.46233116
0.00190818 0.60003554 0.50886249
0.24820873 0.59739380 0.21081366
0.00797321 0.59394755 0.04743260
0.75212712 0.59449212 0.20289932
0.49061304 0.60430426 0.03785764
0.69984671 0.47380798 0.93003988
0.98426674 0.18332373 0.52968795
0.24273403 0.18312612 0.22030328
0.17953863 0.17707137 0.79112796
0.78010277 0.18258734 0.22853111
0.50979763 0.18435547 0.02956752
0.81729433 0.18056118 0.75321742
0.62838726 0.71125971 0.30346106
0.79795342 0.62822507 0.76227753
0.55617152 0.72436084 0.60589554
0.06434085 0.71905301 0.65471014
0.07349399 0.60061917 0.58497869
0.14902932 0.59854721 0.14771078
0.90254950 0.59635811 0.10418147
0.64958697 0.59895405 0.14555576
0.39427820 0.60515073 0.10144901
0.80536520 0.45218486 0.94944856
0.18288357 0.72034938 0.49110498
0.21028611 0.71350004 0.33678592
0.99535763 0.14904845 0.48979116
0.12431215 0.17428850 0.19332893
0.05333990 0.17244506 0.77464652
0.69650787 0.17855808 0.15965677
0.40943053 0.18084389 0.08679330
0.85393818 0.18251476 0.66465662
0.27778316 0.76926367 0.40839069
0.26993352 0.72743532 0.41567351
position of ions in cartesian coordinates (Angst):
0.08837976 11.70418549 0.83261574
7.64133749 13.77548166 4.65166205
2.05375816 11.71473081 2.07235168
1.87058095 13.74366866 3.27415137
0.00000000 6.00515885 4.68703584
1.91577500 6.00515885 3.44090916
0.00000000 7.85187849 0.68393774
1.91577500 7.85187849 2.02537726
0.00000000 9.78943739 4.73287300
1.91577500 9.78943739 3.39507200
0.00027066 11.80293918 6.01552417
0.05100383 13.67665047 10.34290300
1.90316445 11.83879677 7.46209345
1.78711814 13.87857095 8.79170723
1.91577500 6.00515885 8.85953916
0.00000000 7.85187849 6.10256774
1.91577500 7.85187849 7.44400726
0.00000000 9.78943739 10.15150300
1.91577500 9.78943739 8.81370200
3.89605376 11.83594352 0.55261204
3.73080230 14.07511239 4.63182119
5.70195654 11.75794617 2.12658372
5.68967887 13.79933920 3.34282481
3.83155000 6.00515885 4.68703584
5.74732500 6.00515885 3.44090916
3.83155000 7.85187849 0.68393774
5.74732500 7.85187849 2.02537726
3.83155000 9.78943739 4.73287300
5.74732500 9.78943739 3.39507200
3.80277935 11.93512928 6.01835660
3.67003821 13.98751919 10.19469295
5.74623446 11.81742602 7.37725580
5.72201562 13.50538660 9.13199373
3.83155000 6.00515885 10.10566584
5.74732500 6.00515885 8.85953916
5.74732500 7.85187849 7.44400726
3.83155000 9.78943739 10.15150300
5.74732500 9.78943739 8.81370200
0.64751969 16.60926108 8.72304084
3.68668262 17.41624422 4.87202017
1.42500142 15.29371087 7.88841999
3.52455426 15.82632136 5.01040299
0.01462257 15.19662009 5.51467511
1.90204832 15.12971486 2.28464244
0.06109951 15.04243444 0.51403942
5.76362533 15.05622633 2.19887268
3.75961679 15.30473055 0.41027309
5.36299532 11.99975566 10.07908399
7.54253446 4.64289345 5.74036603
1.86009515 4.63788874 2.38748392
1.37582248 4.48454493 8.57365940
5.97800554 4.62424349 2.47665106
3.90663022 4.66902350 0.32043090
6.26300818 4.57292856 8.16281302
4.81539441 18.01350567 3.28868641
6.11479685 15.91055377 8.26099978
4.26199797 18.34530751 6.56624750
0.49305037 18.21088034 7.09526401
0.56319179 15.21140122 6.33956616
1.14202658 15.15892635 1.60078013
6.91632707 15.10348477 1.12904168
4.97784991 15.16923006 1.57742562
3.02139327 15.32616842 1.09942930
6.17159406 11.45212420 10.28942090
1.40145509 18.24371247 5.32223236
1.61144349 18.07024471 3.64983658
7.62752505 3.77483085 5.30799415
0.95261644 4.41406541 2.09515588
0.40874899 4.36737808 8.39504575
5.33740946 4.52219765 1.73024193
3.13750709 4.58008853 0.94060156
6.54381367 4.62240531 7.20305660
2.12868013 19.48252556 4.42583609
2.06852756 18.42317240 4.50476190
--------------------------------------------------------------------------------------------------------
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 472663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8320. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 454. kBytes
wavefun : 308170. 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 292.0000000 magnetization 0.1460000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2367
Maximum index for augmentation-charges 1515 (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 : 3102
total energy-change (2. order) : 0.1741970E+04 (-0.9897371E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33071.00719403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.78094300
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = 0.00020299
eigenvalues EBANDS = -380.11805551
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1741.97018551 eV
energy without entropy = 1741.96998253 energy(sigma->0) = 1741.97011785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) :-0.1861401E+04 (-0.1785276E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33071.00719403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.78094300
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.00175812
eigenvalues EBANDS = -2241.51693592
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.43065601 eV
energy without entropy = -119.42889789 energy(sigma->0) = -119.43006997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.2843589E+03 (-0.2804542E+03)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33071.00719403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.78094300
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02786060
eigenvalues EBANDS = -2525.84973382
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.78955637 eV
energy without entropy = -403.76169578 energy(sigma->0) = -403.78026951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3585
total energy-change (2. order) :-0.1299010E+02 (-0.1293952E+02)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33071.00719403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.78094300
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02787757
eigenvalues EBANDS = -2538.83981478
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77965431 eV
energy without entropy = -416.75177674 energy(sigma->0) = -416.77036179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) :-0.4913096E+00 (-0.4909400E+00)
number of electron 291.9999949 magnetization 0.1375062
augmentation part -1.5016649 magnetization 0.0814781
Broyden mixing:
rms(total) = 0.38848E+01 rms(broyden)= 0.38823E+01
rms(prec ) = 0.40364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33071.00719403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.78094300
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02811974
eigenvalues EBANDS = -2539.33088223
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27096393 eV
energy without entropy = -417.24284419 energy(sigma->0) = -417.26159068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.2574587E+02 (-0.1074368E+02)
number of electron 291.9999961 magnetization 0.1300836
augmentation part -3.0830355 magnetization 0.0666023
Broyden mixing:
rms(total) = 0.23259E+01 rms(broyden)= 0.23251E+01
rms(prec ) = 0.23537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
1.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33429.69097641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.74948421
PAW double counting = 15905.66063355 -15235.30684442
entropy T*S EENTRO = 0.00449012
eigenvalues EBANDS = -2170.48533224
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.52509653 eV
energy without entropy = -391.52958665 energy(sigma->0) = -391.52659324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) :-0.2376331E-01 (-0.1572528E+01)
number of electron 291.9999965 magnetization 0.1224577
augmentation part -3.6252771 magnetization 0.0551539
Broyden mixing:
rms(total) = 0.10639E+01 rms(broyden)= 0.10637E+01
rms(prec ) = 0.10911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789 1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33502.75807158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.56361255
PAW double counting = 22743.97118881 -22074.45889066
entropy T*S EENTRO = -0.01944711
eigenvalues EBANDS = -2101.39070052
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.54885984 eV
energy without entropy = -391.52941273 energy(sigma->0) = -391.54237747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.6493264E+00 (-0.2391112E+00)
number of electron 291.9999963 magnetization 0.1146274
augmentation part -3.4110939 magnetization 0.0326493
Broyden mixing:
rms(total) = 0.48582E+00 rms(broyden)= 0.48577E+00
rms(prec ) = 0.50374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
2.2750 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33536.04880043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.14482309
PAW double counting = 25522.40897357 -24853.03533393
entropy T*S EENTRO = -0.01515160
eigenvalues EBANDS = -2068.89749283
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.89953347 eV
energy without entropy = -390.88438187 energy(sigma->0) = -390.89448293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3522
total energy-change (2. order) : 0.8138245E-01 (-0.1344356E+00)
number of electron 291.9999963 magnetization 0.1105672
augmentation part -3.3349596 magnetization 0.0505447
Broyden mixing:
rms(total) = 0.19325E+00 rms(broyden)= 0.19322E+00
rms(prec ) = 0.25069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
2.4694 1.0301 1.0301 0.6645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33593.02283310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.69680867
PAW double counting = 27809.32032459 -27140.48206246
entropy T*S EENTRO = -0.01496389
eigenvalues EBANDS = -2014.85887348
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.81815102 eV
energy without entropy = -390.80318713 energy(sigma->0) = -390.81316305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) : 0.9002396E-01 (-0.1244675E+00)
number of electron 291.9999963 magnetization 0.1077210
augmentation part -3.3513037 magnetization 0.0219225
Broyden mixing:
rms(total) = 0.11116E+00 rms(broyden)= 0.11113E+00
rms(prec ) = 0.13525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.5300 1.0687 1.0687 0.8997 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33618.04613196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.43517906
PAW double counting = 28212.36815724 -27543.60789447
entropy T*S EENTRO = -0.01516601
eigenvalues EBANDS = -1990.40571960
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.72812706 eV
energy without entropy = -390.71296106 energy(sigma->0) = -390.72307173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.2594225E-01 (-0.1568353E-01)
number of electron 291.9999963 magnetization 0.1046644
augmentation part -3.3723622 magnetization 0.0213860
Broyden mixing:
rms(total) = 0.67139E-01 rms(broyden)= 0.67120E-01
rms(prec ) = 0.75264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.5779 1.1257 1.1257 0.9967 0.9967 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33626.65436555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.74683732
PAW double counting = 28305.84493151 -27637.06674031
entropy T*S EENTRO = -0.01657900
eigenvalues EBANDS = -1982.09971745
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.70218481 eV
energy without entropy = -390.68560581 energy(sigma->0) = -390.69665848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3612
total energy-change (2. order) : 0.8017767E-02 (-0.4590685E-02)
number of electron 291.9999963 magnetization 0.1012415
augmentation part -3.3756755 magnetization 0.0194917
Broyden mixing:
rms(total) = 0.41845E-01 rms(broyden)= 0.41835E-01
rms(prec ) = 0.49808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.6078 1.8287 1.0091 1.0091 0.9138 0.7737 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33634.68173104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.77727930
PAW double counting = 28267.35494835 -27598.49492349
entropy T*S EENTRO = -0.02052288
eigenvalues EBANDS = -1974.17266595
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69416704 eV
energy without entropy = -390.67364416 energy(sigma->0) = -390.68732608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3630
total energy-change (2. order) : 0.5453840E-02 (-0.1491472E-02)
number of electron 291.9999963 magnetization 0.0985195
augmentation part -3.3686211 magnetization 0.0140350
Broyden mixing:
rms(total) = 0.22781E-01 rms(broyden)= 0.22774E-01
rms(prec ) = 0.29528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
2.7132 2.2941 0.9551 0.9551 0.9607 0.9607 0.6615 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33642.19557289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.81523462
PAW double counting = 28194.02547949 -27525.10663468
entropy T*S EENTRO = -0.01792602
eigenvalues EBANDS = -1966.75274238
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68871320 eV
energy without entropy = -390.67078718 energy(sigma->0) = -390.68273786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3972
total energy-change (2. order) : 0.2545095E-02 (-0.6662348E-03)
number of electron 291.9999963 magnetization 0.0960078
augmentation part -3.3669860 magnetization 0.0113337
Broyden mixing:
rms(total) = 0.12926E-01 rms(broyden)= 0.12923E-01
rms(prec ) = 0.18715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.7699 2.4600 1.0004 1.0004 1.0216 1.0216 0.9383 0.4180 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33648.89673366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.88495085
PAW double counting = 28159.60972675 -27490.67144369
entropy T*S EENTRO = -0.01809080
eigenvalues EBANDS = -1960.13802622
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68616811 eV
energy without entropy = -390.66807730 energy(sigma->0) = -390.68013784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.2040084E-03 (-0.6136616E-03)
number of electron 291.9999963 magnetization 0.0938116
augmentation part -3.3701108 magnetization 0.0094495
Broyden mixing:
rms(total) = 0.11128E-01 rms(broyden)= 0.11121E-01
rms(prec ) = 0.15083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.5827 2.5827 1.4059 1.0362 1.0362 0.8809 0.8809 0.9288 0.4182 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33654.22418976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.93131116
PAW double counting = 28140.91240368 -27471.97367208
entropy T*S EENTRO = -0.01765645
eigenvalues EBANDS = -1954.85801733
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68637211 eV
energy without entropy = -390.66871566 energy(sigma->0) = -390.68048663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.1008128E-02 (-0.3656789E-03)
number of electron 291.9999963 magnetization 0.0911168
augmentation part -3.3682738 magnetization 0.0074468
Broyden mixing:
rms(total) = 0.84053E-02 rms(broyden)= 0.84024E-02
rms(prec ) = 0.11423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
2.9551 2.5546 1.6646 0.9161 0.9161 1.0292 1.0292 0.7921 0.7921 0.4179
0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33657.68567054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.93876697
PAW double counting = 28126.00263455 -27457.06423056
entropy T*S EENTRO = -0.01696666
eigenvalues EBANDS = -1951.40536266
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68738024 eV
energy without entropy = -390.67041358 energy(sigma->0) = -390.68172469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.1131992E-02 (-0.4220713E-03)
number of electron 291.9999963 magnetization 0.0894813
augmentation part -3.3668675 magnetization 0.0083885
Broyden mixing:
rms(total) = 0.75541E-02 rms(broyden)= 0.75519E-02
rms(prec ) = 0.92392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
2.9472 2.5525 1.4635 0.9166 0.9166 1.0197 1.0197 0.7930 0.7930 0.4182
0.7844 0.7021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33662.25716829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.96688626
PAW double counting = 28117.30727035 -27448.36443187
entropy T*S EENTRO = -0.01674872
eigenvalues EBANDS = -1946.86776864
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68851224 eV
energy without entropy = -390.67176352 energy(sigma->0) = -390.68292933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.1215760E-02 (-0.3276853E-03)
number of electron 291.9999963 magnetization 0.0883841
augmentation part -3.3655877 magnetization 0.0107711
Broyden mixing:
rms(total) = 0.79951E-02 rms(broyden)= 0.79935E-02
rms(prec ) = 0.90423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.9880 2.5478 0.8936 1.4099 0.9375 0.9375 1.0306 1.0306 0.9085 0.9085
0.4181 0.6885 0.6885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33663.89995818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.97380936
PAW double counting = 28122.86670926 -27453.92418614
entropy T*S EENTRO = -0.01617140
eigenvalues EBANDS = -1945.23337955
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68972799 eV
energy without entropy = -390.67355659 energy(sigma->0) = -390.68433753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3531
total energy-change (2. order) :-0.6227559E-03 (-0.1233083E-03)
number of electron 291.9999963 magnetization 0.0876747
augmentation part -3.3662776 magnetization 0.0116308
Broyden mixing:
rms(total) = 0.76322E-02 rms(broyden)= 0.76317E-02
rms(prec ) = 0.84755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
2.8551 3.0335 2.5989 1.4454 1.1058 1.1058 1.0434 1.0434 0.8421 0.8421
0.4181 0.7507 0.7032 0.5308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33664.85779591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98251360
PAW double counting = 28128.06620879 -27459.12538607
entropy T*S EENTRO = -0.01576316
eigenvalues EBANDS = -1944.28357667
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69035075 eV
energy without entropy = -390.67458759 energy(sigma->0) = -390.68509636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3549
total energy-change (2. order) :-0.3313936E-03 (-0.6127837E-04)
number of electron 291.9999963 magnetization 0.0879563
augmentation part -3.3668627 magnetization 0.0128882
Broyden mixing:
rms(total) = 0.75095E-02 rms(broyden)= 0.75092E-02
rms(prec ) = 0.82447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
6.0751 3.2570 2.5534 1.8906 0.8253 0.8253 0.9545 0.9545 1.0080 1.0080
0.9876 0.4181 0.7149 0.7149 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33665.23387889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98692779
PAW double counting = 28131.26750906 -27462.32770492
entropy T*S EENTRO = -0.01551170
eigenvalues EBANDS = -1943.91147215
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69068214 eV
energy without entropy = -390.67517045 energy(sigma->0) = -390.68551158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.1260169E-03 (-0.1158615E-04)
number of electron 291.9999963 magnetization 0.0878690
augmentation part -3.3670407 magnetization 0.0124849
Broyden mixing:
rms(total) = 0.74757E-02 rms(broyden)= 0.74757E-02
rms(prec ) = 0.82354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
6.1656 3.2592 2.5558 1.8824 0.8235 0.8235 0.9562 0.9562 1.0065 1.0065
0.9879 0.4181 0.7156 0.7156 0.6368 0.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33665.16207446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98716762
PAW double counting = 28131.05335957 -27462.11373106
entropy T*S EENTRO = -0.01562024
eigenvalues EBANDS = -1943.98310622
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69055613 eV
energy without entropy = -390.67493589 energy(sigma->0) = -390.68534938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.3683909E-04 (-0.1037537E-05)
number of electron 291.9999963 magnetization 0.0863350
augmentation part -3.3670601 magnetization 0.0110241
Broyden mixing:
rms(total) = 0.74739E-02 rms(broyden)= 0.74739E-02
rms(prec ) = 0.82292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
6.6379 3.2710 2.5559 1.8921 0.8226 0.8226 0.9581 0.9581 1.0048 1.0048
0.9907 0.4181 0.7131 0.7131 0.6374 0.2662 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33665.17504013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98726156
PAW double counting = 28131.18937370 -27462.24972862
entropy T*S EENTRO = -0.01558792
eigenvalues EBANDS = -1943.97032022
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69059297 eV
energy without entropy = -390.67500504 energy(sigma->0) = -390.68539699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) :-0.5530203E-03 (-0.2845885E-03)
number of electron 291.9999963 magnetization 0.0884208
augmentation part -3.3669333 magnetization 0.0136884
Broyden mixing:
rms(total) = 0.78259E-02 rms(broyden)= 0.78256E-02
rms(prec ) = 0.84854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
11.2130 3.6059 2.5604 1.9623 0.9410 0.9410 0.9546 0.9546 1.0047 1.0047
0.9964 0.8745 0.8745 0.6712 0.6712 0.4181 0.6358 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33665.37950124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98894108
PAW double counting = 28132.60614713 -27463.66622991
entropy T*S EENTRO = -0.01501146
eigenvalues EBANDS = -1943.76894025
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69114599 eV
energy without entropy = -390.67613452 energy(sigma->0) = -390.68614217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.9086608E-03 (-0.6473763E-03)
number of electron 291.9999963 magnetization 0.0902442
augmentation part -3.3672295 magnetization 0.0145865
Broyden mixing:
rms(total) = 0.78603E-02 rms(broyden)= 0.78598E-02
rms(prec ) = 0.85695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
15.1808 3.9023 2.5408 1.9626 1.4531 1.4531 0.9078 0.9078 1.0238 1.0238
1.0203 0.8746 0.8746 0.4181 0.6718 0.6718 0.6375 0.5238 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33665.34491272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98896290
PAW double counting = 28131.46424697 -27462.52473285
entropy T*S EENTRO = -0.01590211
eigenvalues EBANDS = -1943.80134818
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69023733 eV
energy without entropy = -390.67433522 energy(sigma->0) = -390.68493662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) : 0.8979882E-03 (-0.7156882E-03)
number of electron 291.9999963 magnetization 0.0921378
augmentation part -3.3675388 magnetization 0.0117536
Broyden mixing:
rms(total) = 0.69557E-02 rms(broyden)= 0.69546E-02
rms(prec ) = 0.78263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
14.6709 4.2154 2.5210 1.8941 1.6801 1.6801 1.1083 1.1083 1.0758 0.8690
0.8690 0.8627 0.8627 0.7253 0.7253 0.4181 0.6612 0.5655 0.5655 0.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33665.38510667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98787812
PAW double counting = 28130.86841989 -27461.92886782
entropy T*S EENTRO = -0.01681752
eigenvalues EBANDS = -1943.75829401
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68933934 eV
energy without entropy = -390.67252182 energy(sigma->0) = -390.68373350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) : 0.3866618E-03 (-0.1188643E-02)
number of electron 291.9999963 magnetization 0.0936512
augmentation part -3.3671018 magnetization -0.0027087
Broyden mixing:
rms(total) = 0.51766E-02 rms(broyden)= 0.51741E-02
rms(prec ) = 0.60336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7912
12.9604 4.4251 2.4778 1.8783 1.8783 2.0028 1.1688 1.1403 1.1403 0.9609
0.9609 0.8436 0.8436 0.7448 0.7448 0.4181 0.6507 0.6379 0.6379 0.5501
0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33666.28916572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98486621
PAW double counting = 28131.79627934 -27462.85584280
entropy T*S EENTRO = -0.01769309
eigenvalues EBANDS = -1942.85084528
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68895268 eV
energy without entropy = -390.67125958 energy(sigma->0) = -390.68305498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) :-0.8265170E-03 (-0.1267725E-03)
number of electron 291.9999963 magnetization 0.0980061
augmentation part -3.3661583 magnetization -0.0163321
Broyden mixing:
rms(total) = 0.47694E-02 rms(broyden)= 0.47681E-02
rms(prec ) = 0.53303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8125
12.9978 4.9423 2.5002 2.1556 1.9276 1.9276 1.4059 1.1979 1.1979 1.0088
1.0088 0.8537 0.8537 0.9115 0.9115 0.6749 0.6749 0.4181 0.5609 0.5609
0.6323 0.5517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33667.54304650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98442058
PAW double counting = 28135.06290307 -27466.12303196
entropy T*S EENTRO = -0.01765214
eigenvalues EBANDS = -1941.59682091
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.68977919 eV
energy without entropy = -390.67212705 energy(sigma->0) = -390.68389515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.6297459E-03 (-0.5019971E-03)
number of electron 291.9999963 magnetization 0.1004206
augmentation part -3.3666853 magnetization -0.0402560
Broyden mixing:
rms(total) = 0.39321E-02 rms(broyden)= 0.39307E-02
rms(prec ) = 0.43696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7490
12.4924 4.9604 2.5761 2.1161 2.1161 1.8960 1.3409 1.3409 1.3801 1.0156
1.0156 0.8500 0.8500 0.8589 0.8589 0.7061 0.7061 0.6346 0.4181 0.5576
0.5576 0.4897 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33668.50528055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98667117
PAW double counting = 28138.91068876 -27469.97182509
entropy T*S EENTRO = -0.01796759
eigenvalues EBANDS = -1940.63614431
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69040894 eV
energy without entropy = -390.67244135 energy(sigma->0) = -390.68441974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3423
total energy-change (2. order) :-0.3577111E-03 (-0.9321807E-04)
number of electron 291.9999963 magnetization 0.1038139
augmentation part -3.3673111 magnetization -0.0445317
Broyden mixing:
rms(total) = 0.30532E-02 rms(broyden)= 0.30524E-02
rms(prec ) = 0.33595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
12.1180 4.8930 2.6138 2.3159 2.3159 1.5234 1.5234 1.4194 1.2296 1.0527
1.0527 0.8786 0.8786 0.7781 0.7781 0.8379 0.8379 0.6687 0.6687 0.4181
0.6450 0.5633 0.5633 0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33668.72766061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98781393
PAW double counting = 28140.87204833 -27471.93329739
entropy T*S EENTRO = -0.01763956
eigenvalues EBANDS = -1940.41548001
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69076665 eV
energy without entropy = -390.67312709 energy(sigma->0) = -390.68488680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.3152464E-03 (-0.1250093E-04)
number of electron 291.9999963 magnetization 0.1078232
augmentation part -3.3675686 magnetization -0.0491483
Broyden mixing:
rms(total) = 0.28141E-02 rms(broyden)= 0.28135E-02
rms(prec ) = 0.30262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
12.2356 4.9405 2.5953 2.2725 2.2725 1.5437 1.5437 1.6003 1.1125 1.1125
1.0439 0.9580 0.9580 0.8286 0.8286 0.8906 0.8906 0.6632 0.6632 0.6329
0.5648 0.5648 0.4181 0.5550 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33668.98416205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98783257
PAW double counting = 28142.15432684 -27473.21569183
entropy T*S EENTRO = -0.01751969
eigenvalues EBANDS = -1940.15931640
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69108190 eV
energy without entropy = -390.67356220 energy(sigma->0) = -390.68524200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) :-0.2056213E-03 (-0.1959888E-04)
number of electron 291.9999963 magnetization 0.1082628
augmentation part -3.3674321 magnetization -0.0590934
Broyden mixing:
rms(total) = 0.30537E-02 rms(broyden)= 0.30535E-02
rms(prec ) = 0.32564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
12.3272 4.9836 2.6069 2.1763 2.1763 1.5900 1.5900 1.4942 0.6752 1.1055
1.1055 0.9454 0.9454 0.8362 0.8362 1.0213 0.8915 0.8915 0.6540 0.6540
0.4181 0.5730 0.5730 0.6297 0.5544 0.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33669.08498460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98745451
PAW double counting = 28141.36964772 -27472.43097983
entropy T*S EENTRO = -0.01754452
eigenvalues EBANDS = -1940.05832947
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69128752 eV
energy without entropy = -390.67374300 energy(sigma->0) = -390.68543934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.1977592E-04 (-0.6025936E-06)
number of electron 291.9999963 magnetization 0.1083550
augmentation part -3.3673746 magnetization -0.0599752
Broyden mixing:
rms(total) = 0.30210E-02 rms(broyden)= 0.30210E-02
rms(prec ) = 0.32205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
12.3181 4.9803 2.6059 2.1755 2.1755 1.5835 1.5835 1.5005 0.6129 1.1116
1.1116 0.9445 0.9445 0.8369 0.8369 1.0217 0.8913 0.8913 0.6531 0.6531
0.4181 0.5736 0.5736 0.6298 0.5514 0.5081 0.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33669.09041132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98741814
PAW double counting = 28141.28928784 -27472.35059058
entropy T*S EENTRO = -0.01752770
eigenvalues EBANDS = -1940.05293233
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69130729 eV
energy without entropy = -390.67377960 energy(sigma->0) = -390.68546473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.3262872E-05 (-0.7611700E-07)
number of electron 291.9999963 magnetization 0.1083550
augmentation part -3.3673746 magnetization -0.0599752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21983.13839601
-Hartree energ DENC = -33669.09144082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.98743646
PAW double counting = 28141.30636588 -27472.36767745
entropy T*S EENTRO = -0.01752249
eigenvalues EBANDS = -1940.05192080
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69131056 eV
energy without entropy = -390.67378806 energy(sigma->0) = -390.68546973
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.4851 2 -88.7657 3 -88.2393 4 -88.8161 5 -88.9616
6 -88.9346 7 -88.6150 8 -88.5173 9 -88.6259 10 -88.5021
11 -88.5486 12 -88.7315 13 -88.7596 14 -89.0166 15 -89.4443
16 -88.6490 17 -88.8738 18 -88.7138 19 -88.7522 20 -88.6594
21 -89.5150 22 -88.4851 23 -89.0297 24 -88.5748 25 -88.7403
26 -88.4921 27 -88.4776 28 -88.7317 29 -88.5323 30 -88.8207
31 -88.9081 32 -88.6193 33 -88.8420 34 -89.0298 35 -89.4207
36 -88.7891 37 -88.4587 38 -88.6878 39 -89.3256 40 -91.8470
41 -75.8510 42 -76.7261 43 -75.3613 44 -75.8203 45 -75.8880
46 -76.0259 47 -75.8693 48 -76.4385 49 -76.3901 50 -75.9943
51 -76.0964 52 -75.5203 53 -75.6521 54 -76.2897 55 -96.9201
56 -95.2811 57 -96.7805 58 -95.3148 59 -39.0658 60 -38.8848
61 -39.0060 62 -39.2842 63 -39.1433 64 -40.3037 65 -40.3367
66 -41.3999 67 -40.5601 68 -39.9939 69 -39.6932 70 -39.2053
71 -39.2861 72 -39.6873 73 -41.3308 74 -71.8839
E-fermi : 0.5134 XC(G=0): -5.5555 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9535 1.00000
2 -20.7859 1.00000
3 -20.7336 1.00000
4 -20.5469 1.00000
5 -20.4636 1.00000
6 -20.2289 1.00000
7 -20.1838 1.00000
8 -20.1241 1.00000
9 -20.0947 1.00000
10 -19.8633 1.00000
11 -19.8565 1.00000
12 -19.7542 1.00000
13 -19.6333 1.00000
14 -19.5082 1.00000
15 -19.4335 1.00000
16 -17.0616 1.00000
17 -16.5478 1.00000
18 -15.1575 1.00000
19 -14.7901 1.00000
20 -10.9505 1.00000
21 -10.5624 1.00000
22 -10.3346 1.00000
23 -10.1923 1.00000
24 -10.0896 1.00000
25 -9.9303 1.00000
26 -9.7988 1.00000
27 -9.6826 1.00000
28 -9.6378 1.00000
29 -9.5313 1.00000
30 -9.4498 1.00000
31 -9.3464 1.00000
32 -9.1584 1.00000
33 -9.0722 1.00000
34 -8.9930 1.00000
35 -8.9420 1.00000
36 -8.7448 1.00000
37 -8.7301 1.00000
38 -8.6234 1.00000
39 -8.5379 1.00000
40 -8.5140 1.00000
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43 -8.1494 1.00000
44 -8.1415 1.00000
45 -8.0149 1.00000
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47 -7.8299 1.00000
48 -7.6076 1.00000
49 -7.4232 1.00000
50 -7.3808 1.00000
51 -7.1438 1.00000
52 -7.0774 1.00000
53 -6.9049 1.00000
54 -6.8095 1.00000
55 -6.6671 1.00000
56 -6.6314 1.00000
57 -6.4906 1.00000
58 -6.4037 1.00000
59 -6.3664 1.00000
60 -6.2879 1.00000
61 -6.2663 1.00000
62 -6.0132 1.00000
63 -5.9355 1.00000
64 -5.8033 1.00000
65 -5.7462 1.00000
66 -5.7157 1.00000
67 -5.6468 1.00000
68 -5.4853 1.00000
69 -5.2699 1.00000
70 -5.2173 1.00000
71 -5.1281 1.00000
72 -5.1229 1.00000
73 -5.0152 1.00000
74 -4.9456 1.00000
75 -4.8584 1.00000
76 -4.6989 1.00000
77 -4.6833 1.00000
78 -4.6088 1.00000
79 -4.4701 1.00000
80 -4.4514 1.00000
81 -4.4266 1.00000
82 -4.4104 1.00000
83 -4.2955 1.00000
84 -4.2374 1.00000
85 -4.2129 1.00000
86 -4.0707 1.00000
87 -3.9870 1.00000
88 -3.9551 1.00000
89 -3.8889 1.00000
90 -3.8733 1.00000
91 -3.7992 1.00000
92 -3.7814 1.00000
93 -3.7558 1.00000
94 -3.6849 1.00000
95 -3.6045 1.00000
96 -3.5638 1.00000
97 -3.5315 1.00000
98 -3.4745 1.00000
99 -3.4363 1.00000
100 -3.3595 1.00000
101 -3.3462 1.00000
102 -3.2547 1.00000
103 -3.2169 1.00000
104 -3.1719 1.00000
105 -3.0212 1.00000
106 -2.9278 1.00000
107 -2.7987 1.00000
108 -2.7712 1.00000
109 -2.6963 1.00000
110 -2.6892 1.00000
111 -2.6028 1.00000
112 -2.5824 1.00000
113 -2.5096 1.00000
114 -2.4760 1.00000
115 -2.3741 1.00000
116 -2.3069 1.00000
117 -2.2641 1.00000
118 -2.1742 1.00000
119 -2.1018 1.00000
120 -1.9492 1.00000
121 -1.8109 1.00000
122 -1.7456 1.00000
123 -1.7235 1.00000
124 -1.4879 1.00000
125 -1.4220 1.00000
126 -1.3561 1.00000
127 -1.3273 1.00000
128 -1.2419 1.00000
129 -1.1662 1.00000
130 -1.1077 1.00000
131 -1.0868 1.00000
132 -1.0445 1.00000
133 -0.9769 1.00000
134 -0.8974 1.00000
135 -0.8479 1.00000
136 -0.6850 1.00000
137 -0.6466 1.00000
138 -0.5185 1.00000
139 -0.4172 1.00000
140 -0.3733 1.00000
141 -0.2773 1.00000
142 -0.2417 1.00000
143 0.0347 1.00184
144 0.2760 1.03522
145 0.4183 0.85619
146 0.5163 0.48748
147 0.7315 -0.03217
148 1.0262 -0.00087
149 1.3149 -0.00000
150 1.7006 -0.00000
151 1.7529 -0.00000
152 1.8482 -0.00000
153 1.9284 -0.00000
154 2.0436 -0.00000
155 2.1553 -0.00000
156 2.2167 -0.00000
157 2.2475 -0.00000
158 2.2939 -0.00000
159 2.3921 -0.00000
160 2.4940 -0.00000
161 2.5916 -0.00000
162 2.6676 -0.00000
163 2.6974 -0.00000
164 2.7828 -0.00000
165 2.8202 -0.00000
166 2.8526 -0.00000
167 3.0534 -0.00000
168 3.1452 -0.00000
169 3.2350 -0.00000
170 3.2851 -0.00000
171 3.4900 -0.00000
172 3.5371 -0.00000
173 3.6103 -0.00000
174 3.6530 -0.00000
175 3.6751 -0.00000
176 3.7107 -0.00000
177 3.7787 -0.00000
178 3.8423 -0.00000
179 3.9059 -0.00000
180 3.9342 -0.00000
181 4.0160 -0.00000
182 4.0292 -0.00000
183 4.0811 -0.00000
184 4.1596 -0.00000
185 4.1710 -0.00000
186 4.2655 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9521 1.00000
2 -20.7848 1.00000
3 -20.6068 1.00000
4 -20.5630 1.00000
5 -20.4672 1.00000
6 -20.4622 1.00000
7 -20.2258 1.00000
8 -20.1837 1.00000
9 -19.8714 1.00000
10 -19.8635 1.00000
11 -19.7670 1.00000
12 -19.7528 1.00000
13 -19.6232 1.00000
14 -19.5912 1.00000
15 -19.4450 1.00000
16 -17.0627 1.00000
17 -16.5469 1.00000
18 -15.1603 1.00000
19 -14.7896 1.00000
20 -10.6880 1.00000
21 -10.4924 1.00000
22 -10.3311 1.00000
23 -10.2797 1.00000
24 -9.9619 1.00000
25 -9.8310 1.00000
26 -9.7915 1.00000
27 -9.6896 1.00000
28 -9.6083 1.00000
29 -9.5132 1.00000
30 -9.4544 1.00000
31 -9.4015 1.00000
32 -9.3734 1.00000
33 -9.2643 1.00000
34 -9.1935 1.00000
35 -9.0967 1.00000
36 -9.0195 1.00000
37 -8.9634 1.00000
38 -8.7139 1.00000
39 -8.6156 1.00000
40 -8.4254 1.00000
41 -8.3351 1.00000
42 -8.2700 1.00000
43 -8.2520 1.00000
44 -8.2025 1.00000
45 -8.1148 1.00000
46 -7.9411 1.00000
47 -7.8018 1.00000
48 -7.4502 1.00000
49 -7.4097 1.00000
50 -7.3773 1.00000
51 -7.2060 1.00000
52 -7.1969 1.00000
53 -6.9454 1.00000
54 -6.8908 1.00000
55 -6.6935 1.00000
56 -6.6471 1.00000
57 -6.4489 1.00000
58 -6.3143 1.00000
59 -6.2737 1.00000
60 -6.1507 1.00000
61 -5.8693 1.00000
62 -5.7833 1.00000
63 -5.6747 1.00000
64 -5.6141 1.00000
65 -5.4819 1.00000
66 -5.3450 1.00000
67 -5.2836 1.00000
68 -5.1620 1.00000
69 -5.1369 1.00000
70 -5.0554 1.00000
71 -4.9010 1.00000
72 -4.8327 1.00000
73 -4.7941 1.00000
74 -4.7711 1.00000
75 -4.7100 1.00000
76 -4.6494 1.00000
77 -4.5348 1.00000
78 -4.5189 1.00000
79 -4.4694 1.00000
80 -4.4213 1.00000
81 -4.3364 1.00000
82 -4.3269 1.00000
83 -4.2092 1.00000
84 -4.1479 1.00000
85 -4.1395 1.00000
86 -4.0971 1.00000
87 -4.0425 1.00000
88 -3.9866 1.00000
89 -3.9404 1.00000
90 -3.9363 1.00000
91 -3.8958 1.00000
92 -3.8413 1.00000
93 -3.7686 1.00000
94 -3.7311 1.00000
95 -3.6448 1.00000
96 -3.6114 1.00000
97 -3.5735 1.00000
98 -3.5383 1.00000
99 -3.4716 1.00000
100 -3.3835 1.00000
101 -3.2586 1.00000
102 -3.2326 1.00000
103 -3.1649 1.00000
104 -3.1375 1.00000
105 -3.0671 1.00000
106 -3.0263 1.00000
107 -3.0033 1.00000
108 -2.8648 1.00000
109 -2.8289 1.00000
110 -2.8046 1.00000
111 -2.7310 1.00000
112 -2.6829 1.00000
113 -2.6678 1.00000
114 -2.5679 1.00000
115 -2.5376 1.00000
116 -2.4886 1.00000
117 -2.3754 1.00000
118 -2.2872 1.00000
119 -2.2259 1.00000
120 -2.1769 1.00000
121 -2.1045 1.00000
122 -2.0847 1.00000
123 -1.9817 1.00000
124 -1.8582 1.00000
125 -1.8117 1.00000
126 -1.7568 1.00000
127 -1.6520 1.00000
128 -1.5773 1.00000
129 -1.4929 1.00000
130 -1.3406 1.00000
131 -1.2544 1.00000
132 -1.1830 1.00000
133 -1.1236 1.00000
134 -1.0465 1.00000
135 -0.9231 1.00000
136 -0.9045 1.00000
137 -0.8188 1.00000
138 -0.7665 1.00000
139 -0.6996 1.00000
140 -0.6600 1.00000
141 -0.4327 1.00000
142 -0.4116 1.00000
143 -0.2693 1.00000
144 -0.1771 1.00001
145 0.1021 1.00664
146 0.4267 0.83134
147 0.4739 0.66361
148 0.8561 -0.01795
149 1.3522 -0.00000
150 1.6851 -0.00000
151 1.9264 -0.00000
152 1.9925 -0.00000
153 2.0475 -0.00000
154 2.3085 -0.00000
155 2.3374 -0.00000
156 2.5142 -0.00000
157 2.6507 -0.00000
158 2.8065 -0.00000
159 2.9089 -0.00000
160 3.0171 -0.00000
161 3.0902 -0.00000
162 3.1278 -0.00000
163 3.2366 -0.00000
164 3.2704 -0.00000
165 3.3080 -0.00000
166 3.3346 -0.00000
167 3.4468 -0.00000
168 3.5269 -0.00000
169 3.5942 -0.00000
170 3.6485 -0.00000
171 3.6627 -0.00000
172 3.7017 -0.00000
173 3.8063 -0.00000
174 3.8402 -0.00000
175 3.9164 -0.00000
176 4.0039 -0.00000
177 4.0771 -0.00000
178 4.0887 -0.00000
179 4.1516 -0.00000
180 4.2303 -0.00000
181 4.2757 -0.00000
182 4.3233 -0.00000
183 4.3637 -0.00000
184 4.3700 -0.00000
185 4.4184 -0.00000
186 4.5544 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9533 1.00000
2 -20.7855 1.00000
3 -20.7332 1.00000
4 -20.5470 1.00000
5 -20.4647 1.00000
6 -20.2259 1.00000
7 -20.1852 1.00000
8 -20.1240 1.00000
9 -20.0945 1.00000
10 -19.8662 1.00000
11 -19.8563 1.00000
12 -19.7543 1.00000
13 -19.6334 1.00000
14 -19.4872 1.00000
15 -19.4511 1.00000
16 -17.0616 1.00000
17 -16.5478 1.00000
18 -15.1575 1.00000
19 -14.7901 1.00000
20 -10.8152 1.00000
21 -10.6461 1.00000
22 -10.4765 1.00000
23 -10.2851 1.00000
24 -10.1136 1.00000
25 -10.0158 1.00000
26 -9.7937 1.00000
27 -9.6217 1.00000
28 -9.5423 1.00000
29 -9.4148 1.00000
30 -9.3197 1.00000
31 -9.1481 1.00000
32 -9.1217 1.00000
33 -9.0549 1.00000
34 -8.9799 1.00000
35 -8.8877 1.00000
36 -8.8756 1.00000
37 -8.7218 1.00000
38 -8.6591 1.00000
39 -8.5679 1.00000
40 -8.5211 1.00000
41 -8.4449 1.00000
42 -8.3680 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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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 116.56810 116.56810 116.56810
Ewald 27053.94947-31954.20371 26883.33989 -10.10085 205.49909 -151.29627
Hartree 30636.43049-27227.48829 30261.40088 10.19171 143.38261 -107.42265
E(xc) -1101.61046 -1100.81107 -1100.14355 -0.06859 -0.07486 -0.20719
Local -61672.37559 55237.55335-61090.18355 1.95739 -337.35280 266.40711
n-local 1469.29320 1458.58286 1457.25182 -0.33657 4.68090 1.98290
augment -217.75743 -215.11972 -215.79324 0.98641 -1.57633 -1.04225
Kinetic 3724.04215 3660.93091 3685.32286 1.09759 -15.52779 -8.92619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.5399355 -23.9875602 -2.2367798 3.7270830 -0.9691781 -0.5045271
in kB 6.5053573 -18.2726966 -1.7038831 2.8391323 -0.7382784 -0.3843271
external PRESSURE = -4.4904075 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.840E+02 -.378E+03 0.154E+02 0.909E+02 0.382E+03 -.364E+02 -.692E+01 -.468E+01 0.210E+02 -.808E-03 -.406E-02 0.141E-02
-.122E+02 -.352E+03 -.606E+02 0.644E+01 0.339E+03 0.687E+02 0.579E+01 0.123E+02 -.804E+01 0.411E-03 -.495E-02 -.122E-03
0.616E+02 -.403E+03 0.318E+02 -.814E+02 0.430E+03 -.448E+02 0.198E+02 -.261E+02 0.130E+02 -.671E-04 -.568E-02 0.321E-02
-.900E+01 -.455E+03 -.221E+02 0.285E+02 0.476E+03 0.297E+02 -.195E+02 -.210E+02 -.760E+01 0.467E-03 -.605E-02 -.340E-02
-.232E+02 -.480E+03 0.400E+02 0.434E+02 0.501E+03 -.468E+02 -.203E+02 -.209E+02 0.680E+01 -.100E-05 -.456E-02 -.189E-02
-.350E+02 -.440E+03 -.302E+02 0.577E+02 0.458E+03 0.354E+02 -.227E+02 -.179E+02 -.525E+01 0.441E-03 -.552E-02 -.302E-02
-.232E+02 -.533E+03 0.764E+02 0.455E+02 0.555E+03 -.835E+02 -.223E+02 -.226E+02 0.707E+01 0.973E-03 -.433E-02 -.215E-02
0.330E+02 0.621E+01 0.379E+02 -.550E+02 -.200E+01 -.416E+02 0.220E+02 -.420E+01 0.368E+01 0.187E-02 -.358E-02 -.139E-02
-.124E+02 0.568E+03 -.205E+02 0.992E+01 -.554E+03 0.515E+02 0.251E+01 -.133E+02 -.310E+02 -.837E-03 0.157E-02 -.393E-02
-.212E+02 0.609E+03 0.358E+01 0.539E+02 -.622E+03 -.665E+01 -.327E+02 0.132E+02 0.308E+01 0.309E-02 0.315E-02 0.694E-02
-.706E+02 0.620E+03 -.114E+01 0.950E+02 -.647E+03 0.335E+01 -.244E+02 0.262E+02 -.221E+01 0.315E-02 0.250E-02 -.625E-02
-.411E+02 0.620E+03 0.228E+01 0.677E+02 -.640E+03 0.882E+01 -.266E+02 0.195E+02 -.111E+02 -.508E-02 0.363E-02 0.621E-02
-.391E+02 0.615E+03 0.300E+02 0.665E+02 -.635E+03 -.359E+02 -.275E+02 0.200E+02 0.589E+01 -.863E-04 0.169E-02 0.409E-02
0.684E+02 0.614E+03 -.342E+02 -.722E+02 -.641E+03 0.541E+02 0.371E+01 0.278E+02 -.199E+02 -.396E-02 0.316E-02 -.711E-02
-.108E+03 -.765E+03 0.164E+03 0.110E+03 0.766E+03 -.166E+03 -.174E+01 -.692E+00 0.241E+01 0.104E-02 0.715E-02 -.294E-02
0.107E+03 -.569E+03 -.210E+02 -.109E+03 0.570E+03 0.201E+02 0.188E+01 -.948E+00 0.930E+00 0.147E-02 -.529E-02 0.242E-02
-.622E+02 -.758E+03 -.170E+03 0.633E+02 0.759E+03 0.172E+03 -.104E+01 -.114E+01 -.269E+01 0.113E-02 0.547E-02 0.252E-02
0.377E+02 -.786E+03 -.612E+02 -.385E+02 0.788E+03 0.610E+02 0.728E+00 -.170E+01 0.206E+00 -.886E-03 0.432E-02 0.318E-02
-.316E+02 -.578E+02 -.444E+02 0.357E+02 0.581E+02 0.507E+02 -.413E+01 -.317E+00 -.635E+01 0.187E-03 -.790E-03 0.113E-02
0.347E+02 -.817E+02 0.290E+02 -.393E+02 0.821E+02 -.332E+02 0.460E+01 -.384E+00 0.423E+01 0.650E-03 -.103E-02 0.449E-04
0.384E+02 -.838E+02 -.246E+02 -.435E+02 0.844E+02 0.286E+02 0.514E+01 -.599E+00 -.398E+01 -.566E-04 -.933E-03 -.368E-03
0.406E+02 -.821E+02 0.341E+02 -.459E+02 0.830E+02 -.384E+02 0.535E+01 -.977E+00 0.438E+01 0.941E-03 -.103E-02 0.116E-03
0.376E+02 -.868E+02 -.267E+02 -.426E+02 0.871E+02 0.314E+02 0.493E+01 -.349E+00 -.475E+01 0.733E-03 -.986E-03 -.108E-02
-.591E+02 0.510E+02 -.120E+02 0.647E+02 -.548E+02 0.135E+02 -.559E+01 0.382E+01 -.149E+01 -.765E-03 0.559E-04 -.440E-03
0.415E+02 -.960E+02 -.276E+02 -.453E+02 0.950E+02 0.322E+02 0.378E+01 0.105E+01 -.466E+01 0.260E-03 0.126E-02 -.119E-03
0.406E+02 -.843E+02 0.699E+02 -.438E+02 0.817E+02 -.758E+02 0.319E+01 0.254E+01 0.595E+01 -.243E-04 0.148E-02 0.159E-03
-.901E+01 0.176E+03 0.341E+02 0.973E+01 -.184E+03 -.376E+02 -.719E+00 0.743E+01 0.348E+01 0.184E-03 -.289E-02 -.142E-02
0.713E+02 0.119E+03 0.305E+02 -.788E+02 -.121E+03 -.330E+02 0.742E+01 0.201E+01 0.250E+01 -.914E-03 -.660E-03 0.534E-03
0.531E+02 0.111E+03 0.441E+01 -.605E+02 -.112E+03 -.574E+01 0.743E+01 0.115E+01 0.133E+01 0.438E-03 0.124E-03 -.727E-03
0.354E+02 0.109E+03 0.516E+02 -.404E+02 -.110E+03 -.575E+02 0.493E+01 0.980E+00 0.593E+01 -.204E-02 -.910E-04 -.584E-03
0.526E+02 0.107E+03 -.363E+02 -.584E+02 -.108E+03 0.412E+02 0.585E+01 0.893E+00 -.488E+01 0.228E-03 0.134E-04 0.975E-03
0.998E+00 0.922E+02 0.599E+02 0.105E+01 -.920E+02 -.669E+02 -.204E+01 -.149E+00 0.703E+01 -.118E-02 0.372E-03 -.912E-03
0.414E+01 -.167E+03 0.155E+02 -.343E+01 0.172E+03 -.158E+02 -.300E+00 -.647E+01 0.426E+00 -.193E-03 0.442E-02 -.457E-03
0.476E+02 -.539E+03 0.661E+02 -.397E+02 0.535E+03 -.616E+02 -.789E+01 0.428E+01 -.452E+01 0.749E-03 0.702E-02 0.213E-02
-----------------------------------------------------------------------------------------------
0.123E+03 -.115E+02 0.364E+02 0.142E-13 -.796E-12 0.711E-14 -.123E+03 0.117E+02 -.364E+02 0.173E-02 -.114E+00 0.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.08838 11.70419 0.83262 0.005945 0.004091 -0.011463
7.64134 13.77548 4.65166 -0.006196 0.005848 0.000152
2.05376 11.71473 2.07235 -0.004760 0.005572 -0.006806
1.87058 13.74367 3.27415 0.003129 -0.008775 0.009137
0.00000 6.00516 4.68704 -0.246074 -0.146443 1.005904
1.91578 6.00516 3.44091 0.282376 -0.656844 -1.154599
0.00000 7.85188 0.68394 -0.034948 -0.211279 -0.695186
1.91578 7.85188 2.02538 -0.191044 0.575225 0.021427
0.00000 9.78944 4.73287 0.031523 0.095040 0.227430
1.91578 9.78944 3.39507 0.178841 -0.082400 -0.095146
0.00027 11.80294 6.01552 0.004988 0.004242 0.000930
0.05100 13.67665 10.34290 0.004311 -0.007225 -0.004304
1.90316 11.83880 7.46209 -0.001166 -0.002084 0.001024
1.78712 13.87857 8.79171 0.000506 0.003989 -0.000152
1.91578 6.00516 8.85954 -0.494814 0.458948 0.112569
0.00000 7.85188 6.10257 0.002984 0.357482 -0.309577
1.91578 7.85188 7.44401 0.109569 0.005305 -0.228691
0.00000 9.78944 10.15150 0.296075 -0.108267 0.749684
1.91578 9.78944 8.81370 0.082524 0.404589 -0.486733
3.89605 11.83594 0.55261 0.000595 0.000013 0.001653
3.73080 14.07511 4.63182 -0.001192 0.013358 -0.023454
5.70196 11.75795 2.12658 -0.006421 -0.000812 -0.005793
5.68968 13.79934 3.34282 0.007708 0.000570 0.015109
3.83155 6.00516 4.68704 -0.023365 0.578363 1.637319
5.74733 6.00516 3.44091 -0.106267 -0.557593 -1.293972
3.83155 7.85188 0.68394 -0.045073 0.562697 -0.306867
5.74733 7.85188 2.02538 0.138164 0.547776 -0.034674
3.83155 9.78944 4.73287 -0.068792 0.171128 0.587462
5.74733 9.78944 3.39507 -0.176908 0.011780 -0.064038
3.80278 11.93513 6.01836 0.005393 -0.001932 0.031710
3.67004 13.98752 10.19469 0.005295 -0.000392 0.003462
5.74623 11.81743 7.37726 -0.001429 0.004102 0.000397
5.72202 13.50539 9.13199 -0.003874 -0.008570 0.000335
3.83155 6.00516 10.10567 -0.005760 -0.938008 1.400456
5.74733 6.00516 8.85954 0.747919 0.501953 -0.518297
5.74733 7.85188 7.44401 -0.163400 0.014105 0.094518
3.83155 9.78944 10.15150 -0.461006 -0.162403 0.576503
5.74733 9.78944 8.81370 -0.283343 -0.032140 -1.325772
0.64752 16.60926 8.72304 -0.001876 -0.000725 0.002460
3.68668 17.41624 4.87202 0.018611 0.004169 0.009288
1.42500 15.29371 7.88842 0.003492 -0.003577 -0.002739
3.52455 15.82632 5.01040 -0.004273 -0.021709 0.002579
0.01462 15.19662 5.51468 0.001268 -0.005730 -0.005420
1.90205 15.12971 2.28464 -0.003641 0.007503 -0.007112
0.06110 15.04243 0.51404 0.015901 0.010546 -0.003767
5.76363 15.05623 2.19887 -0.001810 -0.000735 -0.000426
3.75962 15.30473 0.41027 0.002364 -0.005112 -0.008442
5.36300 11.99976 10.07908 -0.001056 0.004881 -0.008047
7.54253 4.64289 5.74037 0.000255 -0.002990 -0.000936
1.86010 4.63789 2.38748 0.005728 0.001828 0.003701
1.37582 4.48454 8.57366 0.003044 -0.001855 0.000088
5.97801 4.62424 2.47665 -0.002214 -0.009228 0.002687
3.90663 4.66902 0.32043 -0.013373 -0.005543 0.011201
6.26301 4.57293 8.16281 0.001813 0.002374 0.009858
4.81539 18.01351 3.28869 -0.008203 -0.003601 -0.008664
6.11480 15.91055 8.26100 0.003877 0.003100 0.005378
4.26200 18.34531 6.56625 0.004080 0.001167 -0.015062
0.49305 18.21088 7.09526 0.001923 0.001134 0.006074
0.56319 15.21140 6.33957 -0.004662 0.000565 -0.001128
1.14203 15.15893 1.60078 0.005474 -0.000320 0.000834
6.91633 15.10348 1.12904 -0.003803 0.001946 0.007826
4.97785 15.16923 1.57743 0.002108 -0.000412 0.000053
3.02139 15.32617 1.09943 -0.003647 0.001248 0.003908
6.17159 11.45212 10.28942 0.003715 0.002224 -0.003357
1.40146 18.24371 5.32223 -0.000774 -0.000922 0.004947
1.61144 18.07024 3.64984 -0.005888 -0.002214 -0.003413
7.62753 3.77483 5.30799 0.000372 0.000255 0.000370
0.95262 4.41407 2.09516 -0.005573 0.000484 -0.000449
0.40875 4.36738 8.39505 -0.003670 0.000919 0.001632
5.33741 4.52220 1.73024 0.001087 0.001782 -0.001445
3.13751 4.58009 0.94060 0.011589 0.003811 -0.008756
6.54381 4.62241 7.20306 -0.001256 0.003922 -0.003636
2.12868 19.48253 4.42584 0.404787 -1.400006 0.090181
2.06853 18.42317 4.50476 -0.007782 0.009810 0.008073
-----------------------------------------------------------------------------------
total drift: -0.005412 0.108230 0.008628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -390.6913105566 eV
energy without entropy= -390.6737880635 energy(sigma->0) = -390.68546973
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.1 %
volume of typ 3: 0.8 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.734 0.919 0.059 1.712
2 0.707 0.928 0.162 1.797
3 0.738 0.935 0.060 1.733
4 0.713 0.927 0.146 1.785
5 0.716 0.948 0.141 1.805
6 0.714 0.932 0.147 1.794
7 0.753 0.848 0.046 1.648
8 0.729 0.935 0.064 1.728
9 0.724 0.924 0.061 1.709
10 0.727 0.926 0.066 1.719
11 0.724 0.919 0.055 1.699
12 0.717 0.928 0.149 1.794
13 0.724 0.886 0.052 1.662
14 0.708 0.902 0.140 1.750
15 0.749 0.855 0.155 1.759
16 0.728 0.931 0.064 1.723
17 0.775 0.825 0.047 1.647
18 0.730 0.910 0.065 1.705
19 0.726 0.906 0.060 1.691
20 0.710 0.861 0.107 1.678
21 0.722 0.832 0.108 1.662
22 0.734 0.912 0.057 1.703
23 0.710 0.911 0.144 1.766
24 0.813 0.789 0.033 1.636
25 0.714 0.940 0.159 1.813
26 0.726 0.947 0.060 1.733
27 0.729 0.937 0.063 1.729
28 0.765 0.815 0.043 1.623
29 0.726 0.927 0.065 1.718
30 0.734 0.853 0.050 1.637
31 0.723 0.894 0.146 1.763
32 0.736 0.881 0.055 1.672
33 0.733 0.855 0.121 1.708
34 0.713 0.936 0.156 1.805
35 0.750 0.846 0.139 1.735
36 0.771 0.832 0.047 1.650
37 0.735 0.921 0.063 1.719
38 0.733 0.900 0.066 1.699
39 0.878 0.602 0.122 1.602
40 0.635 0.868 0.318 1.822
41 1.257 2.890 0.006 4.153
42 1.238 2.923 0.005 4.165
43 1.249 2.933 0.010 4.192
44 1.248 2.928 0.009 4.184
45 1.249 2.934 0.009 4.193
46 1.245 2.938 0.009 4.192
47 1.249 2.927 0.009 4.185
48 1.271 2.932 0.012 4.215
49 1.245 2.929 0.010 4.184
50 1.249 2.916 0.010 4.175
51 1.250 2.929 0.010 4.190
52 1.249 2.918 0.010 4.176
53 1.247 2.922 0.010 4.179
54 1.250 2.923 0.010 4.183
55 1.330 2.839 0.018 4.187
56 1.335 2.809 0.012 4.157
57 1.332 2.836 0.020 4.188
58 1.328 2.832 0.010 4.170
59 0.144 0.006 0.000 0.150
60 0.135 0.006 0.000 0.141
61 0.136 0.006 0.000 0.142
62 0.138 0.006 0.000 0.144
63 0.138 0.006 0.000 0.144
64 0.148 0.006 0.000 0.154
65 0.141 0.004 0.000 0.145
66 0.156 0.004 0.000 0.160
67 0.153 0.006 0.000 0.159
68 0.151 0.006 0.000 0.157
69 0.143 0.006 0.000 0.149
70 0.146 0.006 0.000 0.152
71 0.144 0.006 0.000 0.150
72 0.140 0.006 0.000 0.146
73 0.147 0.003 0.000 0.150
74 0.970 2.223 0.016 3.209
--------------------------------------------------
tot 55.28 90.11 4.07 149.46
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 -0.000 -0.000 0.000 -0.000
6 0.001 0.001 0.000 0.002
7 0.002 0.013 -0.000 0.015
8 -0.000 0.000 0.000 0.001
9 -0.000 -0.000 0.000 -0.000
10 0.000 0.002 0.000 0.002
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.001
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 -0.000 -0.001 0.000 -0.001
16 0.000 -0.000 0.000 0.000
17 0.001 0.003 0.000 0.004
18 0.000 0.001 0.000 0.002
19 0.000 0.000 0.000 0.001
20 0.000 -0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 0.003 0.014 0.000 0.018
25 0.000 0.001 0.000 0.002
26 0.000 0.000 0.000 0.000
27 -0.000 0.000 0.000 0.001
28 0.000 0.000 0.000 0.001
29 0.000 0.002 0.000 0.002
30 0.000 0.001 0.000 0.001
31 0.000 0.000 0.000 0.000
32 0.000 0.000 0.000 0.000
33 0.000 0.000 0.000 0.000
34 -0.000 -0.000 -0.000 -0.000
35 -0.000 -0.002 0.000 -0.002
36 0.001 0.004 0.000 0.006
37 -0.000 0.000 -0.000 0.000
38 0.000 0.001 0.000 0.001
39 -0.000 0.000 0.000 -0.000
40 0.000 0.000 0.000 0.000
41 0.000 0.000 0.000 0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 0.000 0.000
44 0.000 0.000 0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 0.000 0.000
47 0.000 0.000 0.000 0.000
48 0.000 0.000 0.000 0.000
49 0.000 0.000 0.000 0.000
50 0.000 0.001 0.000 0.002
51 -0.000 -0.000 -0.000 -0.000
52 0.000 0.003 0.000 0.003
53 0.000 0.000 -0.000 0.000
54 -0.000 -0.000 -0.000 -0.000
55 0.000 -0.000 -0.000 -0.000
56 0.000 0.000 0.000 0.000
57 -0.000 -0.000 -0.000 -0.000
58 0.000 -0.000 -0.000 -0.000
59 0.000 0.000 0.000 0.000
60 0.000 0.000 0.000 0.000
61 -0.000 0.000 0.000 0.000
62 -0.000 0.000 0.000 -0.000
63 -0.000 0.000 0.000 -0.000
64 -0.000 0.000 0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 0.000 0.000 -0.000
71 -0.000 0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 0.000 -0.000 -0.000 0.000
74 0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.01 0.05 0.00 0.06
total amount of memory used by VASP MPI-rank0 472663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8320. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 454. kBytes
wavefun : 308170. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 273.915
User time (sec): 208.323
System time (sec): 65.593
Elapsed time (sec): 275.321
Maximum memory used (kb): 1034116.
Average memory used (kb): N/A
Minor page faults: 249784
Major page faults: 0
Voluntary context switches: 29628