./iterations/neb0_image02_iter57_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:57:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.35
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.355 0.539 0.432- 43 1.66 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.356 0.592 0.520- 11 1.63 26 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.748- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.593 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.022 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.453 0.724 0.642- 74 1.04
74 0.459 0.683 0.639- 73 1.04 11 1.68 42 1.69
75 0.801 0.674 0.721- 42 1.61
76 0.376 0.681 0.393- 11 1.60
77 0.561 0.680 0.878- 42 1.60
78 0.131 0.669 0.542- 11 1.62
79 0.441 0.792 0.653- 80 1.64
80 0.574 0.783 0.537- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848294380 0.306983690 0.063210040
0.848525570 0.385207450 0.444845740
0.098175580 0.306919640 0.193125460
0.098306170 0.383200620 0.317998310
0.854783170 0.540895260 0.435760540
0.102828550 0.537239400 0.307928800
0.850512260 0.458557440 0.064706380
0.844779750 0.229138790 0.442066660
0.099317000 0.458378160 0.193014100
0.094705350 0.228409620 0.314185380
0.336867440 0.656115010 0.525519260
0.848562920 0.307566680 0.564521800
0.849257910 0.383567790 0.939040010
0.098687160 0.307943020 0.693517120
0.099254730 0.386044500 0.812168570
0.850823200 0.537301970 0.948874200
0.100697860 0.541204500 0.823537470
0.850098110 0.464018430 0.562917920
0.844797060 0.228357600 0.942596870
0.098839220 0.464833330 0.693257950
0.094905950 0.229197030 0.814965120
0.348075850 0.306904030 0.063242610
0.348490450 0.385107030 0.444573920
0.598170520 0.306906500 0.192971440
0.598708730 0.383235650 0.317800630
0.354664300 0.538647350 0.432303570
0.606449710 0.537558060 0.307863460
0.349609270 0.458054510 0.066526620
0.344777190 0.229044910 0.441992620
0.601135930 0.458539290 0.192707250
0.594740920 0.228446100 0.314145680
0.348482160 0.307533440 0.564239410
0.348966410 0.383477020 0.939353710
0.598418350 0.307714210 0.693394360
0.599052900 0.385534510 0.812379820
0.348420070 0.536464230 0.951177360
0.597742790 0.538354270 0.825607580
0.348782910 0.463392740 0.563670540
0.344796840 0.228320330 0.942694980
0.599568100 0.463679550 0.692167680
0.594750300 0.229124890 0.814940460
0.599634610 0.657713120 0.743123080
0.356396200 0.592211720 0.519930710
0.111370160 0.589715690 0.212450650
0.333943240 0.177788970 0.541302690
0.083694750 0.176729820 0.216030940
0.361966770 0.588754710 0.046539810
0.120465150 0.597879860 0.748270980
0.333802790 0.176723870 0.041042580
0.083983740 0.178251260 0.714765520
0.848121100 0.594667530 0.522406900
0.613915120 0.589641850 0.211486710
0.833802190 0.177945470 0.541546900
0.583877390 0.176762120 0.215996440
0.861571190 0.589700410 0.044404540
0.593834240 0.593449590 0.744057260
0.833890370 0.176772430 0.040990750
0.583866880 0.178137270 0.714899430
0.011662020 0.593195370 0.152042050
0.933058630 0.174697170 0.601742240
0.182662590 0.173291110 0.155813270
0.262036930 0.593468170 0.106192720
0.021784280 0.621835450 0.738513360
0.932814860 0.173376030 0.101276020
0.183310170 0.174842600 0.654673860
0.941245110 0.621330800 0.518739240
0.512794850 0.593364840 0.152199440
0.433119900 0.174490010 0.601523310
0.682812210 0.173363560 0.155739470
0.761756890 0.593728490 0.104802710
0.432747590 0.173326530 0.101296320
0.683178300 0.174820030 0.654762840
0.452888840 0.723923740 0.641608080
0.459056880 0.682797780 0.638637430
0.800740530 0.673778650 0.720523850
0.376075070 0.680538370 0.392632280
0.560780500 0.680310800 0.878215860
0.130904130 0.668557770 0.541979070
0.441246260 0.792214900 0.653459070
0.574407090 0.783217890 0.537121660
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84829438 0.30698369 0.06321004
0.84852557 0.38520745 0.44484574
0.09817558 0.30691964 0.19312546
0.09830617 0.38320062 0.31799831
0.85478317 0.54089526 0.43576054
0.10282855 0.53723940 0.30792880
0.85051226 0.45855744 0.06470638
0.84477975 0.22913879 0.44206666
0.09931700 0.45837816 0.19301410
0.09470535 0.22840962 0.31418538
0.33686744 0.65611501 0.52551926
0.84856292 0.30756668 0.56452180
0.84925791 0.38356779 0.93904001
0.09868716 0.30794302 0.69351712
0.09925473 0.38604450 0.81216857
0.85082320 0.53730197 0.94887420
0.10069786 0.54120450 0.82353747
0.85009811 0.46401843 0.56291792
0.84479706 0.22835760 0.94259687
0.09883922 0.46483333 0.69325795
0.09490595 0.22919703 0.81496512
0.34807585 0.30690403 0.06324261
0.34849045 0.38510703 0.44457392
0.59817052 0.30690650 0.19297144
0.59870873 0.38323565 0.31780063
0.35466430 0.53864735 0.43230357
0.60644971 0.53755806 0.30786346
0.34960927 0.45805451 0.06652662
0.34477719 0.22904491 0.44199262
0.60113593 0.45853929 0.19270725
0.59474092 0.22844610 0.31414568
0.34848216 0.30753344 0.56423941
0.34896641 0.38347702 0.93935371
0.59841835 0.30771421 0.69339436
0.59905290 0.38553451 0.81237982
0.34842007 0.53646423 0.95117736
0.59774279 0.53835427 0.82560758
0.34878291 0.46339274 0.56367054
0.34479684 0.22832033 0.94269498
0.59956810 0.46367955 0.69216768
0.59475030 0.22912489 0.81494046
0.59963461 0.65771312 0.74312308
0.35639620 0.59221172 0.51993071
0.11137016 0.58971569 0.21245065
0.33394324 0.17778897 0.54130269
0.08369475 0.17672982 0.21603094
0.36196677 0.58875471 0.04653981
0.12046515 0.59787986 0.74827098
0.33380279 0.17672387 0.04104258
0.08398374 0.17825126 0.71476552
0.84812110 0.59466753 0.52240690
0.61391512 0.58964185 0.21148671
0.83380219 0.17794547 0.54154690
0.58387739 0.17676212 0.21599644
0.86157119 0.58970041 0.04440454
0.59383424 0.59344959 0.74405726
0.83389037 0.17677243 0.04099075
0.58386688 0.17813727 0.71489943
0.01166202 0.59319537 0.15204205
0.93305863 0.17469717 0.60174224
0.18266259 0.17329111 0.15581327
0.26203693 0.59346817 0.10619272
0.02178428 0.62183545 0.73851336
0.93281486 0.17337603 0.10127602
0.18331017 0.17484260 0.65467386
0.94124511 0.62133080 0.51873924
0.51279485 0.59336484 0.15219944
0.43311990 0.17449001 0.60152331
0.68281221 0.17336356 0.15573947
0.76175689 0.59372849 0.10480271
0.43274759 0.17332653 0.10129632
0.68317830 0.17482003 0.65476284
0.45288884 0.72392374 0.64160808
0.45905688 0.68279778 0.63863743
0.80074053 0.67377865 0.72052385
0.37607507 0.68053837 0.39263228
0.56078050 0.68031080 0.87821586
0.13090413 0.66855777 0.54197907
0.44124626 0.79221490 0.65345907
0.57440709 0.78321789 0.53712166
position of ions in cartesian coordinates (Angst):
6.50056466 7.77473033 0.68502364
6.50233630 9.75584092 4.82090894
0.75232929 7.77310819 2.09295082
0.75333001 9.70501554 3.44623037
6.55028891 13.69882153 4.72245027
0.78798546 13.60623249 3.33710447
6.51756050 11.61351744 0.70123986
6.47363170 5.80321482 4.79079133
0.76107610 11.60897696 2.09174399
0.72573657 5.78474772 3.40490865
2.58144888 16.61689997 5.69518886
6.50262251 7.78949525 6.11786952
6.50794829 9.71431456 10.17662074
0.75624958 7.79902651 7.51582534
0.76059892 9.77704022 8.80168196
6.51994326 13.60781715 10.28319641
0.77165777 13.70665341 8.92488968
6.51438683 11.75182356 6.10048786
6.47376435 5.78343025 10.21516736
0.75741483 11.77246188 7.51301665
0.72727379 5.80468982 8.83198890
2.66734005 7.77271284 0.68537661
2.67051717 9.75329766 4.81796316
4.58384051 7.77277540 2.09128167
4.58796487 9.70590272 3.44408806
2.71782800 13.64189052 4.68498619
4.64728477 13.61430294 3.33639636
2.67909080 11.60078013 0.72096628
2.64206208 5.80083720 4.78998894
4.60656475 11.61305777 2.08841857
4.55755914 5.78567162 3.40447841
2.67045364 7.78865341 6.11480919
2.67416450 9.71201570 10.18002039
4.58573966 7.79323163 7.51449496
4.59060228 9.76412411 8.80397133
2.66997784 13.58660038 10.30815636
4.58056277 13.63446791 8.94732400
2.67275832 11.73597721 6.10864420
2.64221266 5.78248634 10.21623060
4.59455031 11.74324102 7.50120111
4.55763102 5.80286279 8.83172165
4.59505998 16.65737402 8.05341803
2.73109972 14.99847246 5.63462429
0.85344067 14.93525751 2.30238293
2.55904044 4.50271901 5.86623799
0.64136124 4.47589477 2.34118346
2.77378756 14.91091954 0.50436402
0.92313649 15.14202491 8.10920716
2.55796416 4.47574408 0.44478911
0.64357580 4.51442706 7.74609978
6.49923680 15.06066880 5.66145940
4.70449296 14.93338742 2.29193646
6.38950956 4.50668256 5.86888456
4.47431083 4.47671280 2.34080958
6.60230619 14.93487052 0.48122355
4.55061116 15.02982301 8.06354198
6.39018529 4.47697392 0.44422742
4.47423029 4.51154013 7.74755100
0.08936723 15.02338458 1.64771923
7.15012159 4.42441547 6.52123711
1.39976169 4.38880531 1.68858892
2.00801520 15.03029357 1.15083812
0.16693512 15.74872897 8.00346130
7.14825355 4.39095601 1.09755456
1.40472416 4.42809866 7.09487084
7.21285540 15.73594811 5.62171202
3.92959822 15.02767661 1.64942490
3.31904111 4.41916889 6.51886451
5.23245825 4.39064019 1.68778913
5.83741922 15.03688648 1.13577422
3.31618806 4.38970236 1.09777456
5.23526363 4.42752704 7.09583514
3.47053247 18.33423742 6.95327358
3.51779878 17.29267314 6.92107987
6.13615476 17.06425285 7.80850430
2.88190087 17.23545087 4.25505810
4.29731705 17.22968738 9.51745361
1.00313144 16.93202779 5.87356810
3.38131422 20.06379300 7.08170584
4.40173897 19.83593293 5.82092708
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096736E+04 (-0.1159949E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36231.61733326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78060969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02532373
eigenvalues EBANDS = -529.98922734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.73620390 eV
energy without entropy = 2096.71088017 energy(sigma->0) = 2096.72776265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.2236398E+04 (-0.2149268E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36231.61733326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78060969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354373
eigenvalues EBANDS = -2766.36550133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.66185009 eV
energy without entropy = -139.66539383 energy(sigma->0) = -139.66303134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3221139E+03 (-0.3184562E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36231.61733326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78060969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01604740
eigenvalues EBANDS = -3088.49190974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.77575483 eV
energy without entropy = -461.79180223 energy(sigma->0) = -461.78110397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1372607E+02 (-0.1344277E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36231.61733326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78060969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02152747
eigenvalues EBANDS = -3102.18040186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.50182183 eV
energy without entropy = -475.48029436 energy(sigma->0) = -475.49464601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5210356E+00 (-0.5205924E+00)
number of electron 325.9999635 magnetization
augmentation part 12.3518643 magnetization
Broyden mixing:
rms(total) = 0.43404E+01 rms(broyden)= 0.43374E+01
rms(prec ) = 0.45466E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36231.61733326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78060969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02450190
eigenvalues EBANDS = -3102.69846299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.02285738 eV
energy without entropy = -475.99835548 energy(sigma->0) = -476.01469008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1887456E+02 (-0.1970068E+02)
number of electron 325.9999694 magnetization
augmentation part 7.8787530 magnetization
Broyden mixing:
rms(total) = 0.41121E+01 rms(broyden)= 0.41102E+01
rms(prec ) = 0.45114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36618.04816348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11785095
PAW double counting = 19961.46767900 -19293.09755813
entropy T*S EENTRO = 0.02016182
eigenvalues EBANDS = -2717.93962222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.14829967 eV
energy without entropy = -457.16846149 energy(sigma->0) = -457.15502027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5040363E+01 (-0.4230002E+01)
number of electron 325.9999674 magnetization
augmentation part 9.6083108 magnetization
Broyden mixing:
rms(total) = 0.22026E+01 rms(broyden)= 0.22000E+01
rms(prec ) = 0.23438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
1.1616 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36657.04214561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52382566
PAW double counting = 23585.42737619 -22915.01474742
entropy T*S EENTRO = -0.02007596
eigenvalues EBANDS = -2674.31352177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.10793652 eV
energy without entropy = -452.08786056 energy(sigma->0) = -452.10124453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6765965E+01 (-0.9729231E+00)
number of electron 325.9999670 magnetization
augmentation part 9.2351258 magnetization
Broyden mixing:
rms(total) = 0.10588E+01 rms(broyden)= 0.10535E+01
rms(prec ) = 0.10910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
1.4990 0.9310 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36701.84044921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37068912
PAW double counting = 29098.97570167 -28429.51723024
entropy T*S EENTRO = -0.05380084
eigenvalues EBANDS = -2626.60823476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34197186 eV
energy without entropy = -445.28817103 energy(sigma->0) = -445.32403825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4887476E+00 (-0.4861606E+00)
number of electron 325.9999646 magnetization
augmentation part 8.9783938 magnetization
Broyden mixing:
rms(total) = 0.88144E+00 rms(broyden)= 0.87658E+00
rms(prec ) = 0.91161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
1.5781 0.3851 0.8762 0.7592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36729.79642026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.96128644
PAW double counting = 32829.11486868 -32160.00668037
entropy T*S EENTRO = 0.02088103
eigenvalues EBANDS = -2601.47851219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85322427 eV
energy without entropy = -444.87410530 energy(sigma->0) = -444.86018461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4590133E+00 (-0.3003630E+00)
number of electron 325.9999667 magnetization
augmentation part 9.2736483 magnetization
Broyden mixing:
rms(total) = 0.30738E+00 rms(broyden)= 0.30122E+00
rms(prec ) = 0.33923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
2.1800 0.9794 0.9794 0.3910 0.5718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36743.40541198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.00056234
PAW double counting = 33702.89774059 -33033.62804410
entropy T*S EENTRO = -0.05579658
eigenvalues EBANDS = -2588.53461364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39421098 eV
energy without entropy = -444.33841440 energy(sigma->0) = -444.37561212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1163418E+00 (-0.1090982E+00)
number of electron 325.9999660 magnetization
augmentation part 8.9743411 magnetization
Broyden mixing:
rms(total) = 0.47712E+00 rms(broyden)= 0.47378E+00
rms(prec ) = 0.51002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
2.2944 1.4613 0.9898 0.4010 0.5257 0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36757.34949140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99659215
PAW double counting = 35130.03734645 -34460.77805368
entropy T*S EENTRO = 0.01857413
eigenvalues EBANDS = -2576.76687286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51055282 eV
energy without entropy = -444.52912695 energy(sigma->0) = -444.51674420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1388771E+00 (-0.1582791E+00)
number of electron 325.9999665 magnetization
augmentation part 9.2433582 magnetization
Broyden mixing:
rms(total) = 0.24952E+00 rms(broyden)= 0.24328E+00
rms(prec ) = 0.27437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
2.3408 1.7174 0.8881 0.8881 0.5924 0.3820 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36762.54376420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14847263
PAW double counting = 35116.17228094 -34446.69243627
entropy T*S EENTRO = -0.05271802
eigenvalues EBANDS = -2571.73486316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37167570 eV
energy without entropy = -444.31895768 energy(sigma->0) = -444.35410303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1002350E-01 (-0.4405959E-02)
number of electron 325.9999661 magnetization
augmentation part 9.1349782 magnetization
Broyden mixing:
rms(total) = 0.43838E-01 rms(broyden)= 0.39867E-01
rms(prec ) = 0.43412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
2.2278 2.2278 0.9314 0.9314 0.8366 0.6070 0.3843 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36761.55277463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27013946
PAW double counting = 35096.14674398 -34426.61681435
entropy T*S EENTRO = -0.01913289
eigenvalues EBANDS = -2572.92116616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36165220 eV
energy without entropy = -444.34251932 energy(sigma->0) = -444.35527457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1227352E-01 (-0.1526156E-02)
number of electron 325.9999662 magnetization
augmentation part 9.1586744 magnetization
Broyden mixing:
rms(total) = 0.35553E-01 rms(broyden)= 0.35544E-01
rms(prec ) = 0.40541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
2.3944 2.3944 0.9619 0.9619 0.9972 0.9448 0.6055 0.3820 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36761.47685745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25192664
PAW double counting = 34986.67848725 -34317.10839126
entropy T*S EENTRO = -0.01899072
eigenvalues EBANDS = -2573.03145259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37392573 eV
energy without entropy = -444.35493500 energy(sigma->0) = -444.36759548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3005980E-02 (-0.4402899E-03)
number of electron 325.9999662 magnetization
augmentation part 9.1565334 magnetization
Broyden mixing:
rms(total) = 0.31463E-01 rms(broyden)= 0.31457E-01
rms(prec ) = 0.35365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.6137 2.6137 1.6104 0.9027 0.9027 0.9440 0.7270 0.6167 0.3823 0.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36762.58370590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32279285
PAW double counting = 34936.69919113 -34267.11997743
entropy T*S EENTRO = -0.01896639
eigenvalues EBANDS = -2572.00761837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37693171 eV
energy without entropy = -444.35796532 energy(sigma->0) = -444.37060958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2421665E-02 (-0.1165817E-03)
number of electron 325.9999661 magnetization
augmentation part 9.1383779 magnetization
Broyden mixing:
rms(total) = 0.14821E-01 rms(broyden)= 0.14222E-01
rms(prec ) = 0.16179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
2.9674 2.5713 1.6217 0.9463 0.9463 1.0806 0.8738 0.8738 0.6024 0.3826
0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36763.17212436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36533128
PAW double counting = 34919.35963862 -34249.78867472
entropy T*S EENTRO = -0.01977316
eigenvalues EBANDS = -2571.45510343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37935337 eV
energy without entropy = -444.35958021 energy(sigma->0) = -444.37276232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2642715E-02 (-0.8535470E-04)
number of electron 325.9999662 magnetization
augmentation part 9.1403228 magnetization
Broyden mixing:
rms(total) = 0.10495E-01 rms(broyden)= 0.10476E-01
rms(prec ) = 0.11784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
3.1513 2.5179 1.8761 1.1570 1.1570 0.9436 0.9436 0.8180 0.8180 0.6020
0.3826 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36763.60950462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36828266
PAW double counting = 34901.82312879 -34232.24944440
entropy T*S EENTRO = -0.01960646
eigenvalues EBANDS = -2571.02620446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38199609 eV
energy without entropy = -444.36238963 energy(sigma->0) = -444.37546060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2009689E-02 (-0.3516266E-04)
number of electron 325.9999662 magnetization
augmentation part 9.1456424 magnetization
Broyden mixing:
rms(total) = 0.34327E-02 rms(broyden)= 0.33114E-02
rms(prec ) = 0.44925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
3.1800 2.4622 2.4622 1.2059 1.2059 0.9348 0.9348 0.9659 0.9659 0.8310
0.6030 0.3826 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36764.16893857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37680656
PAW double counting = 34901.28159312 -34231.70782706
entropy T*S EENTRO = -0.01896688
eigenvalues EBANDS = -2570.47802534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38400577 eV
energy without entropy = -444.36503889 energy(sigma->0) = -444.37768348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1357316E-02 (-0.1821666E-04)
number of electron 325.9999662 magnetization
augmentation part 9.1453817 magnetization
Broyden mixing:
rms(total) = 0.26087E-02 rms(broyden)= 0.26064E-02
rms(prec ) = 0.34073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
3.3181 2.7797 2.6275 1.4626 1.1862 1.1862 0.9211 0.9211 1.0158 0.8663
0.8663 0.6029 0.3826 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36764.49108834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38419054
PAW double counting = 34909.60092460 -34240.02976902
entropy T*S EENTRO = -0.01901004
eigenvalues EBANDS = -2570.16196322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38536309 eV
energy without entropy = -444.36635305 energy(sigma->0) = -444.37902641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1353211E-02 (-0.1723838E-04)
number of electron 325.9999662 magnetization
augmentation part 9.1450337 magnetization
Broyden mixing:
rms(total) = 0.16169E-02 rms(broyden)= 0.16106E-02
rms(prec ) = 0.19662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
4.4081 2.6999 2.6180 1.6868 1.2105 1.2105 0.3826 0.3826 1.1870 0.9376
0.9376 0.6030 0.8846 0.8846 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36764.71879819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38160870
PAW double counting = 34913.71673940 -34244.14457785
entropy T*S EENTRO = -0.01908652
eigenvalues EBANDS = -2569.93395423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38671630 eV
energy without entropy = -444.36762978 energy(sigma->0) = -444.38035413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4447032E-03 (-0.6119138E-05)
number of electron 325.9999662 magnetization
augmentation part 9.1450185 magnetization
Broyden mixing:
rms(total) = 0.15968E-02 rms(broyden)= 0.15954E-02
rms(prec ) = 0.17539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
4.5776 2.7109 2.7109 1.7700 1.3473 0.3826 0.3826 0.6030 1.0671 1.0671
0.8838 0.8838 0.9249 0.9249 0.9359 0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36764.87346550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38297033
PAW double counting = 34914.42886943 -34244.85668857
entropy T*S EENTRO = -0.01911553
eigenvalues EBANDS = -2569.78108357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38716100 eV
energy without entropy = -444.36804548 energy(sigma->0) = -444.38078916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1410671E-03 (-0.1623550E-05)
number of electron 325.9999662 magnetization
augmentation part 9.1446082 magnetization
Broyden mixing:
rms(total) = 0.66676E-03 rms(broyden)= 0.66133E-03
rms(prec ) = 0.76493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
6.2093 2.8466 2.4495 2.0808 1.3099 1.3099 1.0907 1.0907 0.3826 0.3826
0.9311 0.9311 0.6030 0.9761 0.9525 0.9525 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36764.93134415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38399552
PAW double counting = 34916.46549553 -34246.89311052
entropy T*S EENTRO = -0.01915521
eigenvalues EBANDS = -2569.72453563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38730207 eV
energy without entropy = -444.36814686 energy(sigma->0) = -444.38091700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1135186E-03 (-0.1994376E-05)
number of electron 325.9999662 magnetization
augmentation part 9.1448939 magnetization
Broyden mixing:
rms(total) = 0.11564E-02 rms(broyden)= 0.11546E-02
rms(prec ) = 0.12653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
6.5366 3.0115 2.3699 2.3699 1.2491 1.2491 1.2151 1.2151 0.3826 0.3826
0.9280 0.9280 0.6030 0.9103 0.9103 0.8807 0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36764.98018427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38345705
PAW double counting = 34915.25037603 -34245.67735657
entropy T*S EENTRO = -0.01911097
eigenvalues EBANDS = -2569.67594925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38741559 eV
energy without entropy = -444.36830462 energy(sigma->0) = -444.38104527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6046085E-04 (-0.5250178E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1448167 magnetization
Broyden mixing:
rms(total) = 0.86090E-03 rms(broyden)= 0.86057E-03
rms(prec ) = 0.93320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
6.7320 3.0490 2.4375 2.4375 1.1605 1.1605 1.1891 1.1891 1.3157 1.3157
0.3826 0.3826 0.9318 0.9318 0.6030 0.9664 0.8706 0.8706 0.7789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36764.99305483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38285898
PAW double counting = 34914.75119159 -34245.17824332
entropy T*S EENTRO = -0.01913009
eigenvalues EBANDS = -2569.66245077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38747605 eV
energy without entropy = -444.36834596 energy(sigma->0) = -444.38109936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3104013E-04 (-0.3728689E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1445427 magnetization
Broyden mixing:
rms(total) = 0.24781E-03 rms(broyden)= 0.23643E-03
rms(prec ) = 0.26984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
7.0016 2.9931 2.5079 2.5079 1.5097 1.5097 1.5013 1.1319 1.1319 0.3826
0.3826 0.6030 1.0950 0.8453 0.9050 0.9050 0.9263 0.9263 0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36765.00079748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38282072
PAW double counting = 34914.49335412 -34244.92091227
entropy T*S EENTRO = -0.01917212
eigenvalues EBANDS = -2569.65415244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38750709 eV
energy without entropy = -444.36833497 energy(sigma->0) = -444.38111638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2555021E-04 (-0.4843104E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1444882 magnetization
Broyden mixing:
rms(total) = 0.43722E-03 rms(broyden)= 0.43599E-03
rms(prec ) = 0.46875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
7.2894 3.3984 2.6748 2.2222 2.2222 1.1313 1.1313 1.3491 1.3491 0.3826
0.3826 1.0119 1.0119 1.1576 0.9239 0.9239 0.6030 0.9038 0.9038 0.8566
0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36765.01126650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38291608
PAW double counting = 34914.19942400 -34244.62710122
entropy T*S EENTRO = -0.01918186
eigenvalues EBANDS = -2569.64367554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38753264 eV
energy without entropy = -444.36835079 energy(sigma->0) = -444.38113869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1371188E-04 (-0.1138565E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1445430 magnetization
Broyden mixing:
rms(total) = 0.25625E-03 rms(broyden)= 0.25609E-03
rms(prec ) = 0.27470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
7.3730 3.6349 2.7772 2.3333 2.2273 1.2414 1.2414 1.2103 1.2103 0.3826
0.3826 0.9577 0.9577 1.1325 1.1325 0.9262 0.9262 0.6030 0.9842 0.8941
0.8941 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36765.02009536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38294614
PAW double counting = 34914.39680635 -34244.82436403
entropy T*S EENTRO = -0.01917376
eigenvalues EBANDS = -2569.63501809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38754635 eV
energy without entropy = -444.36837260 energy(sigma->0) = -444.38115510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6678863E-05 (-0.1574170E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1445430 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22048.44947818
-Hartree energ DENC = -36765.02433233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38300527
PAW double counting = 34914.47827175 -34244.90568409
entropy T*S EENTRO = -0.01917154
eigenvalues EBANDS = -2569.63099448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38755303 eV
energy without entropy = -444.36838150 energy(sigma->0) = -444.38116252
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.5999 2 -89.6408 3 -89.5986 4 -89.6098 5 -89.7313
6 -89.7462 7 -89.4663 8 -89.9433 9 -89.4672 10 -89.9368
11 -90.5185 12 -89.5711 13 -89.6136 14 -89.5781 15 -89.6562
16 -89.7302 17 -89.7371 18 -89.5827 19 -89.9350 20 -89.5940
21 -89.9444 22 -89.5957 23 -89.6478 24 -89.5982 25 -89.6125
26 -89.8695 27 -89.7206 28 -89.4452 29 -89.9445 30 -89.4641
31 -89.9349 32 -89.5747 33 -89.6138 34 -89.5749 35 -89.6527
36 -89.6779 37 -89.8460 38 -89.6048 39 -89.9320 40 -89.6112
41 -89.9414 42 -90.4703 43 -76.5657 44 -76.5958 45 -76.7362
46 -76.7418 47 -76.5203 48 -76.3484 49 -76.7393 50 -76.7390
51 -76.3009 52 -76.5434 53 -76.7336 54 -76.7385 55 -76.5653
56 -76.5188 57 -76.7411 58 -76.7333 59 -39.8058 60 -40.0440
61 -40.0762 62 -39.7487 63 -40.2784 64 -40.0736 65 -40.0460
66 -40.1196 67 -39.7200 68 -40.0489 69 -40.0737 70 -39.7309
71 -40.0736 72 -40.0418 73 -38.5521 74 -68.3869 75 -80.7942
76 -80.5376 77 -80.5344 78 -80.9918 79 -79.9250 80 -79.6700
E-fermi : -0.5694 XC(G=0): -5.5573 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.5908 2.00000
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5 -24.0604 2.00000
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134 -3.2211 2.00000
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160 -1.2117 2.00005
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178 1.6081 -0.00000
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180 1.8000 -0.00000
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183 2.3018 -0.00000
184 2.3116 -0.00000
185 2.3854 -0.00000
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200 3.3951 -0.00000
201 3.4178 -0.00000
202 3.4224 -0.00000
203 3.4383 -0.00000
204 3.4456 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2729 2.00000
2 -25.1203 2.00000
3 -24.5903 2.00000
4 -24.5335 2.00000
5 -24.0602 2.00000
6 -21.3186 2.00000
7 -21.3168 2.00000
8 -21.2856 2.00000
9 -21.2837 2.00000
10 -21.2019 2.00000
11 -21.1760 2.00000
12 -20.9155 2.00000
13 -20.6885 2.00000
14 -20.6511 2.00000
15 -20.6251 2.00000
16 -20.6235 2.00000
17 -20.5850 2.00000
18 -20.5829 2.00000
19 -20.5668 2.00000
20 -20.5427 2.00000
21 -20.3930 2.00000
22 -20.3581 2.00000
23 -16.4453 2.00000
24 -11.5993 2.00000
25 -11.5863 2.00000
26 -11.0022 2.00000
27 -10.9587 2.00000
28 -10.7867 2.00000
29 -10.7012 2.00000
30 -10.5967 2.00000
31 -10.5788 2.00000
32 -10.5473 2.00000
33 -10.4125 2.00000
34 -10.3504 2.00000
35 -10.2780 2.00000
36 -10.1358 2.00000
37 -10.0746 2.00000
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39 -10.0077 2.00000
40 -9.5974 2.00000
41 -9.5611 2.00000
42 -9.4440 2.00000
43 -9.3809 2.00000
44 -9.3177 2.00000
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48 -9.1129 2.00000
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50 -8.5773 2.00000
51 -8.4655 2.00000
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55 -8.1337 2.00000
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62 -7.2874 2.00000
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66 -7.1059 2.00000
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69 -6.8471 2.00000
70 -6.6375 2.00000
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73 -6.4220 2.00000
74 -6.4047 2.00000
75 -6.3068 2.00000
76 -6.1523 2.00000
77 -5.9590 2.00000
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79 -5.8070 2.00000
80 -5.7720 2.00000
81 -5.7377 2.00000
82 -5.7180 2.00000
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84 -5.6331 2.00000
85 -5.5860 2.00000
86 -5.5135 2.00000
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88 -5.3971 2.00000
89 -5.2308 2.00000
90 -5.2244 2.00000
91 -5.2118 2.00000
92 -5.1832 2.00000
93 -5.1349 2.00000
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95 -5.0889 2.00000
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98 -4.8902 2.00000
99 -4.8677 2.00000
100 -4.8332 2.00000
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102 -4.7539 2.00000
103 -4.7397 2.00000
104 -4.6910 2.00000
105 -4.6691 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.5906 2.00000
4 -24.5337 2.00000
5 -24.0600 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28004.72791-33452.17682 27495.83282 89.24075 -92.88070 -141.57948
Hartree 32438.27446-27182.20307 31509.00592 78.78038 -96.31128 -90.13434
E(xc) -1327.93007 -1329.50137 -1327.33160 0.09538 0.00729 -0.20920
Local -64693.02188 56356.38023-63231.63711 -181.47345 194.01502 208.79024
n-local 897.00247 907.54904 909.52950 -2.54012 1.69574 0.38790
augment -25.92512 -17.51778 -26.33762 1.36994 -0.95081 5.10768
Kinetic 4559.38014 4555.01728 4506.62102 14.14650 -6.21077 16.31636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9354407 -17.8958324 -19.7604137 -0.3806120 -0.6355188 -1.3208354
in kB -2.2360931 -13.6322791 -15.0526373 -0.2899339 -0.4841111 -1.0061559
external PRESSURE = -10.3070031 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 -.505E-05 -.124E-04 0.495E-04
0.119E+02 -.140E+03 -.125E+02 -.122E+02 0.147E+03 0.127E+02 0.287E+00 -.667E+01 -.193E+00 0.562E-04 0.431E-03 -.494E-04
0.172E+02 -.482E+03 -.221E+02 -.180E+02 0.479E+03 0.230E+02 0.772E+00 0.294E+01 -.819E+00 0.471E-04 0.130E-02 -.104E-03
-.208E+03 -.753E+03 -.511E+02 0.249E+03 0.768E+03 0.437E+02 -.412E+02 -.142E+02 0.743E+01 -.303E-03 0.101E-02 -.219E-03
-.423E+02 -.766E+03 0.330E+03 0.516E+02 0.786E+03 -.373E+03 -.919E+01 -.199E+02 0.428E+02 0.145E-03 0.797E-03 0.919E-03
0.479E+02 -.784E+03 -.324E+03 -.570E+02 0.802E+03 0.367E+03 0.911E+01 -.179E+02 -.432E+02 -.246E-04 0.103E-02 -.543E-03
0.199E+03 -.744E+03 0.521E+02 -.239E+03 0.757E+03 -.465E+02 0.400E+02 -.126E+02 -.555E+01 0.288E-03 0.899E-03 0.230E-03
0.157E+03 -.756E+03 -.200E+03 -.167E+03 0.765E+03 0.212E+03 0.925E+01 -.873E+01 -.114E+02 0.179E-02 0.297E-03 -.162E-02
-.190E+03 -.690E+03 0.250E+03 0.200E+03 0.690E+03 -.263E+03 -.103E+02 -.115E+00 0.127E+02 -.179E-02 0.103E-02 0.254E-02
-----------------------------------------------------------------------------------------------
-.708E+02 0.396E+01 0.595E+01 -.284E-13 -.114E-11 -.568E-13 0.708E+02 -.395E+01 -.599E+01 0.801E-03 0.888E-02 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50056 7.77473 0.68502 0.000212 0.008052 0.003376
6.50234 9.75584 4.82091 -0.007684 -0.009988 -0.002845
0.75233 7.77311 2.09295 -0.000240 0.004153 0.002107
0.75333 9.70502 3.44623 -0.010548 -0.013803 0.005263
6.55029 13.69882 4.72245 -0.010467 -0.042191 -0.025314
0.78799 13.60623 3.33710 0.020416 0.002287 0.015291
6.51756 11.61352 0.70124 -0.008808 -0.022643 0.001821
6.47363 5.80321 4.79079 -0.000644 -0.000832 0.003066
0.76108 11.60898 2.09174 0.005307 -0.032121 0.005524
0.72574 5.78475 3.40491 0.000728 0.005532 -0.004020
2.58145 16.61690 5.69519 -0.038638 0.024305 -0.055207
6.50262 7.78950 6.11787 0.003626 0.006027 -0.003421
6.50795 9.71431 10.17662 0.004286 -0.014620 -0.004434
0.75625 7.79903 7.51583 -0.000301 -0.003655 -0.004163
0.76060 9.77704 8.80168 -0.000041 -0.020123 0.003948
6.51994 13.60782 10.28320 0.005680 -0.008015 0.021728
0.77166 13.70665 8.92489 -0.002851 0.004534 0.002789
6.51439 11.75182 6.10049 -0.007110 -0.008588 -0.002860
6.47376 5.78343 10.21517 0.002052 0.006899 0.002854
0.75741 11.77246 7.51302 -0.004349 -0.006656 0.007984
0.72727 5.80469 8.83199 0.000026 0.002344 -0.003311
2.66734 7.77271 0.68538 0.001911 0.002563 0.001460
2.67052 9.75330 4.81796 0.006352 -0.028354 -0.025961
4.58384 7.77278 2.09128 0.003707 0.012854 0.007439
4.58796 9.70590 3.44409 0.011544 -0.001055 -0.003849
2.71783 13.64189 4.68499 -0.005527 0.048641 0.049805
4.64728 13.61430 3.33640 -0.023820 0.017041 0.012054
2.67909 11.60078 0.72097 0.006766 -0.012759 -0.003853
2.64206 5.80084 4.78999 0.004224 -0.000238 0.002334
4.60656 11.61306 2.08842 -0.001617 -0.003545 0.013929
4.55756 5.78567 3.40448 0.002933 0.003653 -0.005764
2.67045 7.78865 6.11481 -0.000579 -0.017279 0.006604
2.67416 9.71202 10.18002 -0.004887 -0.009059 0.002377
4.58574 7.79323 7.51449 0.003185 -0.013115 -0.005164
4.59060 9.76412 8.80397 -0.001151 -0.016571 0.013608
2.66998 13.58660 10.30816 0.026845 0.008998 0.012049
4.58056 13.63447 8.94732 0.007318 0.060500 -0.038679
2.67276 11.73598 6.10864 0.008342 0.003238 -0.008374
2.64221 5.78249 10.21623 -0.001177 0.000388 0.004706
4.59455 11.74324 7.50120 0.008979 -0.006546 0.018047
4.55763 5.80286 8.83172 0.000513 -0.005783 -0.000514
4.59506 16.65737 8.05342 0.023984 -0.044781 0.084273
2.73110 14.99847 5.63462 0.050788 0.006129 -0.038038
0.85344 14.93526 2.30238 -0.007041 -0.017307 0.006761
2.55904 4.50272 5.86624 0.000547 0.002219 0.004627
0.64136 4.47589 2.34118 0.003312 0.004041 0.000406
2.77379 14.91092 0.50436 0.004797 -0.014142 0.004124
0.92314 15.14202 8.10921 0.020987 -0.075208 0.033578
2.55796 4.47574 0.44479 0.002134 -0.000992 0.001521
0.64358 4.51443 7.74610 0.001652 0.003752 -0.000087
6.49924 15.06067 5.66146 0.074915 0.116915 0.005209
4.70449 14.93339 2.29194 0.003652 -0.023859 0.014077
6.38951 4.50668 5.86888 0.002990 0.001161 0.002313
4.47431 4.47671 2.34081 0.003002 0.002484 0.001370
6.60231 14.93487 0.48122 0.008224 -0.008299 -0.010492
4.55061 15.02982 8.06354 -0.046054 0.065754 0.000540
6.39019 4.47697 0.44423 0.002412 0.004748 -0.000663
4.47423 4.51154 7.74755 0.001635 -0.003041 -0.001442
0.08937 15.02338 1.64772 -0.009675 0.020784 -0.003670
7.15012 4.42442 6.52124 0.001245 -0.000937 0.000091
1.39976 4.38881 1.68859 0.000749 0.000536 0.002375
2.00802 15.03029 1.15084 -0.004522 0.000945 0.001366
0.16694 15.74873 8.00346 -0.113252 0.060870 -0.000325
7.14825 4.39096 1.09755 -0.000648 0.000010 -0.001548
1.40472 4.42810 7.09487 0.001032 0.000885 0.002369
7.21286 15.73595 5.62171 -0.105596 -0.077023 -0.008844
3.92960 15.02768 1.64942 0.000823 0.009027 0.003723
3.31904 4.41917 6.51886 0.001862 0.002232 0.000710
5.23246 4.39064 1.68779 -0.000362 -0.000701 0.002284
5.83742 15.03689 1.13577 -0.005783 0.005302 -0.003886
3.31619 4.38970 1.09777 0.001035 -0.000241 -0.000339
5.23526 4.42753 7.09584 0.001215 -0.000655 0.001301
3.47053 18.33424 6.95327 -0.025303 -0.004123 -0.000700
3.51780 17.29267 6.92108 0.019435 -0.046155 0.018972
6.13615 17.06425 7.80850 0.006028 -0.013611 -0.025136
2.88190 17.23545 4.25506 0.107413 -0.039266 -0.014194
4.29732 17.22969 9.51745 -0.017795 -0.061250 -0.052396
1.00313 16.93203 5.87357 -0.066853 -0.003420 0.013218
3.38131 20.06379 7.08171 0.033348 0.044043 -0.044375
4.40174 19.83593 5.82093 0.019151 0.158706 -0.021503
-----------------------------------------------------------------------------------
total drift: 0.027183 0.019796 -0.041243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3875530320 eV
energy without entropy= -444.3683814956 energy(sigma->0) = -444.38116252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.704 0.927 0.165 1.796
6 0.709 0.930 0.151 1.790
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.725 0.942 0.060 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.709 0.930 0.151 1.790
17 0.705 0.925 0.163 1.793
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.705
25 0.723 0.930 0.062 1.715
26 0.705 0.918 0.164 1.787
27 0.709 0.927 0.151 1.788
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.709
36 0.709 0.933 0.152 1.795
37 0.704 0.921 0.166 1.791
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.485 2.067
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.245 2.941 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.960 2.266 0.008 3.233
75 1.472 3.753 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.229
78 1.471 3.757 0.005 5.233
79 1.503 3.557 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 753.745
User time (sec): 751.981
System time (sec): 1.764
Elapsed time (sec): 754.185
Maximum memory used (kb): 1581212.
Average memory used (kb): N/A
Minor page faults: 173351
Major page faults: 0
Voluntary context switches: 9863