./iterations/neb0_image07_iter9_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 09:55:19
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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.538 0.306- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.340 0.657 0.522- 76 1.63 78 1.64 43 1.66 74 1.73 80 1.99
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.102 0.540 0.824- 48 1.64 16 2.36 20 2.37 36 2.37
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 17 2.37 18 2.38 38 2.38 15 2.38
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.36 38 2.37
27 0.606 0.541 0.313- 52 1.69 26 2.36 5 2.36 30 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.37 37 2.37
37 0.600 0.541 0.821- 56 1.66 36 2.37 16 2.38 40 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.37 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.661 0.744- 75 1.58 77 1.58 56 1.62 74 1.72
43 0.335 0.592 0.527- 11 1.66 26 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.01 36 1.68
48 0.113 0.602 0.775- 63 1.01 17 1.64
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.866 0.593 0.536- 66 0.98 5 1.66
52 0.617 0.591 0.209- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.597 0.742- 42 1.62 37 1.66
57 0.834 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.083 0.628 0.709- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.532- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.750 0.648- 79 0.93
74 0.456 0.687 0.640- 42 1.72 11 1.73
75 0.795 0.679 0.721- 42 1.58
76 0.298 0.681 0.386- 11 1.63
77 0.545 0.681 0.877- 42 1.58
78 0.141 0.665 0.575- 11 1.64
79 0.435 0.786 0.661- 73 0.93
80 0.562 0.694 0.481- 11 1.99
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)
0.849132650 0.307725650 0.062675510
0.849731800 0.385308390 0.444352230
0.099043360 0.307482140 0.192450700
0.099302080 0.383474170 0.317693000
0.859041840 0.542151830 0.437422310
0.102934760 0.537516520 0.305924320
0.847337480 0.458983620 0.066407400
0.845494980 0.229815240 0.442096860
0.099249590 0.458546160 0.192107110
0.095298600 0.229061450 0.313868550
0.340310890 0.656950510 0.522363250
0.849676500 0.308107740 0.564983850
0.849335840 0.384413100 0.938941280
0.099344030 0.309183640 0.694368490
0.100329700 0.387691660 0.812921010
0.852031760 0.537318890 0.949758110
0.102213650 0.540190450 0.823643900
0.851122190 0.464310390 0.560811800
0.845503410 0.229051340 0.942496720
0.100694070 0.465992150 0.690841170
0.095636990 0.230177100 0.815025350
0.349163650 0.307747130 0.062817440
0.349911960 0.384693000 0.443553040
0.599223500 0.307918530 0.192402800
0.600243390 0.384005030 0.317808920
0.350730230 0.538918480 0.433348320
0.606388510 0.541377050 0.312694910
0.353154210 0.458752170 0.068338070
0.345209710 0.229481270 0.441965590
0.601501930 0.460971530 0.198792830
0.595405590 0.229440450 0.314026800
0.348742560 0.307717650 0.564848090
0.350872860 0.384514280 0.939475700
0.599119430 0.308471110 0.693336640
0.600018530 0.386548080 0.812109260
0.352473830 0.536940310 0.952086050
0.600178690 0.540697870 0.821030550
0.351009070 0.463097030 0.561438560
0.345613400 0.229072490 0.942648080
0.601059220 0.464751310 0.690831290
0.595484680 0.229810220 0.814830310
0.600339770 0.660640150 0.744098260
0.334508050 0.591636790 0.527223320
0.112913600 0.589695390 0.209485240
0.334446490 0.177991950 0.540572650
0.084200370 0.177326190 0.215965570
0.363107700 0.589503080 0.046697680
0.113131600 0.601619280 0.774979490
0.334441100 0.177550000 0.041069400
0.084638380 0.179552460 0.714100520
0.865640470 0.592557660 0.535546800
0.616839770 0.590876620 0.208821480
0.834239660 0.178445240 0.541005900
0.584607180 0.177783780 0.215887740
0.862077250 0.590093050 0.043911540
0.593840010 0.596764900 0.742141440
0.834493420 0.177538110 0.040933040
0.584372360 0.178986170 0.714451170
0.012749150 0.594079860 0.149550770
0.933433210 0.175175760 0.601199100
0.183191490 0.173795980 0.155826810
0.262790750 0.593930040 0.106823130
0.082753200 0.628150720 0.708895480
0.933448050 0.173972430 0.101117930
0.184100140 0.175810970 0.654256400
0.950902860 0.621478400 0.531857450
0.514508640 0.595038610 0.150338350
0.433458160 0.174665340 0.600862170
0.683584280 0.174195240 0.155741530
0.763117470 0.594005850 0.105326560
0.433471830 0.174055590 0.101194140
0.683702470 0.175515670 0.654394290
0.443367540 0.750284330 0.647506080
0.455572300 0.687454610 0.640262470
0.794530700 0.678869770 0.721142510
0.298355270 0.681283290 0.386469090
0.544555490 0.680571690 0.877003790
0.141355560 0.664818540 0.575338870
0.435012410 0.786493990 0.661464990
0.561973450 0.693849700 0.481252010
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)
0.84913265 0.30772565 0.06267551
0.84973180 0.38530839 0.44435223
0.09904336 0.30748214 0.19245070
0.09930208 0.38347417 0.31769300
0.85904184 0.54215183 0.43742231
0.10293476 0.53751652 0.30592432
0.84733748 0.45898362 0.06640740
0.84549498 0.22981524 0.44209686
0.09924959 0.45854616 0.19210711
0.09529860 0.22906145 0.31386855
0.34031089 0.65695051 0.52236325
0.84967650 0.30810774 0.56498385
0.84933584 0.38441310 0.93894128
0.09934403 0.30918364 0.69436849
0.10032970 0.38769166 0.81292101
0.85203176 0.53731889 0.94975811
0.10221365 0.54019045 0.82364390
0.85112219 0.46431039 0.56081180
0.84550341 0.22905134 0.94249672
0.10069407 0.46599215 0.69084117
0.09563699 0.23017710 0.81502535
0.34916365 0.30774713 0.06281744
0.34991196 0.38469300 0.44355304
0.59922350 0.30791853 0.19240280
0.60024339 0.38400503 0.31780892
0.35073023 0.53891848 0.43334832
0.60638851 0.54137705 0.31269491
0.35315421 0.45875217 0.06833807
0.34520971 0.22948127 0.44196559
0.60150193 0.46097153 0.19879283
0.59540559 0.22944045 0.31402680
0.34874256 0.30771765 0.56484809
0.35087286 0.38451428 0.93947570
0.59911943 0.30847111 0.69333664
0.60001853 0.38654808 0.81210926
0.35247383 0.53694031 0.95208605
0.60017869 0.54069787 0.82103055
0.35100907 0.46309703 0.56143856
0.34561340 0.22907249 0.94264808
0.60105922 0.46475131 0.69083129
0.59548468 0.22981022 0.81483031
0.60033977 0.66064015 0.74409826
0.33450805 0.59163679 0.52722332
0.11291360 0.58969539 0.20948524
0.33444649 0.17799195 0.54057265
0.08420037 0.17732619 0.21596557
0.36310770 0.58950308 0.04669768
0.11313160 0.60161928 0.77497949
0.33444110 0.17755000 0.04106940
0.08463838 0.17955246 0.71410052
0.86564047 0.59255766 0.53554680
0.61683977 0.59087662 0.20882148
0.83423966 0.17844524 0.54100590
0.58460718 0.17778378 0.21588774
0.86207725 0.59009305 0.04391154
0.59384001 0.59676490 0.74214144
0.83449342 0.17753811 0.04093304
0.58437236 0.17898617 0.71445117
0.01274915 0.59407986 0.14955077
0.93343321 0.17517576 0.60119910
0.18319149 0.17379598 0.15582681
0.26279075 0.59393004 0.10682313
0.08275320 0.62815072 0.70889548
0.93344805 0.17397243 0.10111793
0.18410014 0.17581097 0.65425640
0.95090286 0.62147840 0.53185745
0.51450864 0.59503861 0.15033835
0.43345816 0.17466534 0.60086217
0.68358428 0.17419524 0.15574153
0.76311747 0.59400585 0.10532656
0.43347183 0.17405559 0.10119414
0.68370247 0.17551567 0.65439429
0.44336754 0.75028433 0.64750608
0.45557230 0.68745461 0.64026247
0.79453070 0.67886977 0.72114251
0.29835527 0.68128329 0.38646909
0.54455549 0.68057169 0.87700379
0.14135556 0.66481854 0.57533887
0.43501241 0.78649399 0.66146499
0.56197345 0.69384970 0.48125201
position of ions in cartesian coordinates (Angst):
6.50698841 7.79352136 0.67923080
6.51157976 9.75839735 4.81556065
0.75897917 7.78735417 2.08563827
0.76096177 9.71194352 3.44292164
6.58292352 13.73064568 4.74045930
0.78879936 13.61325089 3.31538140
6.49323184 11.62431096 0.71967426
6.47911258 5.82034673 4.79111862
0.76055953 11.61323176 2.08191470
0.73028270 5.80125609 3.40147508
2.60783638 16.63806001 5.66098635
6.51115599 7.80319824 6.12287688
6.50854548 9.73572305 10.17555078
0.76128324 7.83044670 7.52505186
0.76883652 9.81875652 8.80983634
6.52920458 13.60824567 10.29277558
0.78327342 13.68097137 8.92604309
6.52223445 11.75921780 6.07766329
6.47917718 5.80100005 10.21408200
0.77162873 11.80181039 7.48682538
0.73287582 5.82951127 8.83264162
2.67567597 7.79406536 0.68076893
2.68141034 9.74281186 4.80689962
4.59190960 7.79840627 2.08511917
4.59972512 9.72538819 3.44417790
2.68768083 13.64875721 4.69630841
4.64681579 13.71102344 3.38875604
2.70625603 11.61844921 0.74059743
2.64537653 5.81188854 4.78969601
4.60936944 11.67465716 2.15436958
4.56265258 5.81085472 3.40319008
2.67244911 7.79331875 6.12140561
2.68877381 9.73828556 10.18134242
4.59111210 7.81240103 7.51386944
4.59800200 9.78979398 8.80103920
2.70104221 13.59865768 10.31800407
4.59922932 13.69382240 8.89772154
2.68981760 11.72848800 6.08445565
2.64847005 5.80153570 10.21572233
4.60597691 11.77038463 7.48671831
4.56325865 5.82021959 8.83052793
4.60046369 16.73150457 8.06398631
2.56336864 14.98391167 5.71365620
0.86526821 14.93474339 2.27024601
2.56289690 4.50785972 5.85832636
0.64523586 4.49099855 2.34047503
2.78253062 14.92987290 0.50607490
0.86693876 15.23673021 8.39865423
2.56285559 4.49666681 0.44507977
0.64859237 4.54738151 7.73889300
6.63348949 15.00723381 5.80385991
4.72690484 14.96465945 2.26305267
6.39286194 4.51933984 5.86302160
4.47990328 4.50258757 2.33963157
6.60618417 14.94481460 0.47588078
4.55065538 15.11378721 8.04277974
6.39480653 4.49636568 0.44360200
4.47810383 4.53303954 7.74269309
0.09769801 15.04578535 1.62072058
7.15299203 4.43653633 6.51535096
1.40381471 4.40159175 1.68873565
2.01379180 15.04199098 1.15767003
0.63414605 15.90867076 7.68248463
7.15310575 4.40606056 1.09584130
1.41077778 4.45262379 7.09034671
7.28686371 15.73968625 5.76387747
3.94273116 15.07006684 1.62925579
3.32163323 4.42360933 6.51169956
5.23837470 4.41170349 1.68781145
5.84784548 15.04391096 1.14145132
3.32173798 4.40816668 1.09666721
5.23928040 4.44514496 7.09184106
3.39756980 19.00185100 7.01719174
3.49109609 17.41061294 6.93869086
6.08856821 17.19319157 7.81520888
2.28632627 17.25431686 4.18826601
4.17298318 17.23629474 9.50431809
1.08322179 16.83732731 6.23509692
3.33354360 19.91890409 7.16846808
4.30645874 17.57257627 5.21545316
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2361
Maximum index for augmentation-charges 4215 (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) : 0.2103752E+04 (-0.1160230E+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 = 23686.47645896
-Hartree energ DENC = -37863.85350127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21351681
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02145575
eigenvalues EBANDS = -529.19333155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.75195159 eV
energy without entropy = 2103.73049584 energy(sigma->0) = 2103.74479967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240102E+04 (-0.2150924E+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 = 23686.47645896
-Hartree energ DENC = -37863.85350127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21351681
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01764543
eigenvalues EBANDS = -2769.29104731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.34957450 eV
energy without entropy = -136.36721992 energy(sigma->0) = -136.35545631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3273112E+03 (-0.3225045E+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 = 23686.47645896
-Hartree energ DENC = -37863.85350127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21351681
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02570403
eigenvalues EBANDS = -3096.55884900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.66072565 eV
energy without entropy = -463.63502162 energy(sigma->0) = -463.65215764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1298010E+02 (-0.1292634E+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 = 23686.47645896
-Hartree energ DENC = -37863.85350127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21351681
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02645661
eigenvalues EBANDS = -3109.53819804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.64082726 eV
energy without entropy = -476.61437065 energy(sigma->0) = -476.63200839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5188765E+00 (-0.5185494E+00)
number of electron 325.9999934 magnetization
augmentation part 12.2479938 magnetization
Broyden mixing:
rms(total) = 0.42836E+01 rms(broyden)= 0.42802E+01
rms(prec ) = 0.44786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -37863.85350127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21351681
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02647180
eigenvalues EBANDS = -3110.05705931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.15970372 eV
energy without entropy = -477.13323192 energy(sigma->0) = -477.15087979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2923830E+02 (-0.1478775E+02)
number of electron 325.9999921 magnetization
augmentation part 9.3696267 magnetization
Broyden mixing:
rms(total) = 0.27229E+01 rms(broyden)= 0.27203E+01
rms(prec ) = 0.27749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38270.91014999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71279994
PAW double counting = 19884.38873522 -19215.56591581
entropy T*S EENTRO = 0.04073845
eigenvalues EBANDS = -2693.94594678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.92140580 eV
energy without entropy = -447.96214425 energy(sigma->0) = -447.93498529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2695354E+01 (-0.2442815E+01)
number of electron 325.9999934 magnetization
augmentation part 8.8525903 magnetization
Broyden mixing:
rms(total) = 0.12728E+01 rms(broyden)= 0.12725E+01
rms(prec ) = 0.13051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38311.98520421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35867291
PAW double counting = 26777.16862480 -26108.14192835
entropy T*S EENTRO = -0.02663932
eigenvalues EBANDS = -2653.95791084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22605184 eV
energy without entropy = -445.19941252 energy(sigma->0) = -445.21717207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6100144E+00 (-0.1324037E+01)
number of electron 325.9999956 magnetization
augmentation part 9.4739300 magnetization
Broyden mixing:
rms(total) = 0.10009E+01 rms(broyden)= 0.99628E+00
rms(prec ) = 0.11147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
1.5629 0.7669 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38317.97750544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84959092
PAW double counting = 30618.63088014 -29948.95117230
entropy T*S EENTRO = -0.01625072
eigenvalues EBANDS = -2650.72994204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83606626 eV
energy without entropy = -445.81981554 energy(sigma->0) = -445.83064935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.1914862E+00 (-0.4828213E+00)
number of electron 325.9999924 magnetization
augmentation part 9.0965977 magnetization
Broyden mixing:
rms(total) = 0.64251E+00 rms(broyden)= 0.63529E+00
rms(prec ) = 0.69062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.2098 0.8970 0.8970 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38345.34376657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.69689153
PAW double counting = 32455.66334564 -31786.39649097
entropy T*S EENTRO = 0.00378885
eigenvalues EBANDS = -2625.62668171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64458006 eV
energy without entropy = -445.64836891 energy(sigma->0) = -445.64584301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2558044E+00 (-0.1264033E+00)
number of electron 325.9999926 magnetization
augmentation part 9.0407639 magnetization
Broyden mixing:
rms(total) = 0.52137E+00 rms(broyden)= 0.52113E+00
rms(prec ) = 0.58230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.3009 1.0362 1.0362 0.5913 0.5913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38374.63360041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31053878
PAW double counting = 34627.49955907 -33958.34230828
entropy T*S EENTRO = 0.00373483
eigenvalues EBANDS = -2598.58503283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38877567 eV
energy without entropy = -445.39251051 energy(sigma->0) = -445.39002062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.6373987E+00 (-0.5723175E-01)
number of electron 325.9999928 magnetization
augmentation part 9.0801770 magnetization
Broyden mixing:
rms(total) = 0.31066E+00 rms(broyden)= 0.31063E+00
rms(prec ) = 0.35336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
2.4283 1.1625 1.1625 0.7241 0.7241 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38376.48241023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40835546
PAW double counting = 34602.05983814 -33932.65284571
entropy T*S EENTRO = -0.01178438
eigenvalues EBANDS = -2596.43086342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75137697 eV
energy without entropy = -444.73959260 energy(sigma->0) = -444.74744885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3596600E-01 (-0.1560657E+00)
number of electron 325.9999941 magnetization
augmentation part 9.2856905 magnetization
Broyden mixing:
rms(total) = 0.26347E+00 rms(broyden)= 0.25858E+00
rms(prec ) = 0.29306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.4926 1.4275 0.9407 0.9407 0.6308 0.6308 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38378.27950915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47111538
PAW double counting = 34586.99745263 -33917.44077230
entropy T*S EENTRO = -0.06096712
eigenvalues EBANDS = -2594.76106358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71541098 eV
energy without entropy = -444.65444385 energy(sigma->0) = -444.69508860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1745100E-01 (-0.2518914E-01)
number of electron 325.9999934 magnetization
augmentation part 9.2012688 magnetization
Broyden mixing:
rms(total) = 0.66843E-01 rms(broyden)= 0.64410E-01
rms(prec ) = 0.70214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
2.4890 1.4713 0.9150 0.9150 0.6601 0.6601 0.4694 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38379.42707169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65394669
PAW double counting = 34657.45077802 -33987.93203060
entropy T*S EENTRO = -0.03007055
eigenvalues EBANDS = -2593.77184502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69795998 eV
energy without entropy = -444.66788943 energy(sigma->0) = -444.68793646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1498589E-02 (-0.1573692E-02)
number of electron 325.9999934 magnetization
augmentation part 9.1945975 magnetization
Broyden mixing:
rms(total) = 0.46822E-01 rms(broyden)= 0.46748E-01
rms(prec ) = 0.51583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.6029 2.4354 0.9949 0.9949 0.8220 0.8220 0.5662 0.5662 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38380.25360476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70976383
PAW double counting = 34672.37862892 -34002.87449014
entropy T*S EENTRO = -0.03301016
eigenvalues EBANDS = -2592.98507942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69945856 eV
energy without entropy = -444.66644840 energy(sigma->0) = -444.68845518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2527351E-02 (-0.1480934E-02)
number of electron 325.9999935 magnetization
augmentation part 9.1912041 magnetization
Broyden mixing:
rms(total) = 0.18769E-01 rms(broyden)= 0.18679E-01
rms(prec ) = 0.22434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.7764 2.4240 1.0663 1.0663 0.7351 0.7351 0.7073 0.6192 0.6192 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38381.97845820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86423517
PAW double counting = 34665.95662583 -33996.44209423
entropy T*S EENTRO = -0.03702178
eigenvalues EBANDS = -2591.42360588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70198592 eV
energy without entropy = -444.66496413 energy(sigma->0) = -444.68964532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.4329517E-02 (-0.5309486E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1747269 magnetization
Broyden mixing:
rms(total) = 0.60448E-01 rms(broyden)= 0.60314E-01
rms(prec ) = 0.69452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.7833 2.4982 1.0687 1.0687 0.7286 0.7286 0.7272 0.7272 0.4817 0.4817
0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.54672889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90190670
PAW double counting = 34673.80085655 -34004.29101649
entropy T*S EENTRO = -0.03035923
eigenvalues EBANDS = -2590.89930723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70631543 eV
energy without entropy = -444.67595621 energy(sigma->0) = -444.69619569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1713541E-02 (-0.1156919E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1823907 magnetization
Broyden mixing:
rms(total) = 0.40481E-01 rms(broyden)= 0.40461E-01
rms(prec ) = 0.46247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.6913 2.4220 1.1257 0.9806 0.9806 0.8870 0.8870 0.7800 0.7800 0.5716
0.5716 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.60057477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89294348
PAW double counting = 34656.33522182 -33986.82059809
entropy T*S EENTRO = -0.03339360
eigenvalues EBANDS = -2590.83653391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70460189 eV
energy without entropy = -444.67120829 energy(sigma->0) = -444.69347069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3442364E-03 (-0.2011218E-03)
number of electron 325.9999935 magnetization
augmentation part 9.1970722 magnetization
Broyden mixing:
rms(total) = 0.73231E-02 rms(broyden)= 0.64503E-02
rms(prec ) = 0.85729E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
2.8370 2.4329 1.1831 1.1831 1.0452 1.0275 1.0275 0.7775 0.7775 0.6511
0.5559 0.5559 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.68952169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88099440
PAW double counting = 34636.83324528 -33967.31105898
entropy T*S EENTRO = -0.03823575
eigenvalues EBANDS = -2590.73870256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70494613 eV
energy without entropy = -444.66671038 energy(sigma->0) = -444.69220088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2171022E-02 (-0.7483991E-04)
number of electron 325.9999935 magnetization
augmentation part 9.2025798 magnetization
Broyden mixing:
rms(total) = 0.11462E-01 rms(broyden)= 0.11287E-01
rms(prec ) = 0.13394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
3.4128 2.4275 1.8091 1.3968 1.1179 1.1179 0.8654 0.8654 0.7659 0.7659
0.6790 0.5633 0.5633 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.88744247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88891450
PAW double counting = 34629.86227176 -33960.34217888
entropy T*S EENTRO = -0.04022938
eigenvalues EBANDS = -2590.54678585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70711715 eV
energy without entropy = -444.66688777 energy(sigma->0) = -444.69370736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2533795E-02 (-0.4729194E-04)
number of electron 325.9999935 magnetization
augmentation part 9.2035753 magnetization
Broyden mixing:
rms(total) = 0.11938E-01 rms(broyden)= 0.11929E-01
rms(prec ) = 0.13819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
3.3851 2.4391 2.4391 1.1017 1.1017 1.1033 1.1033 0.7745 0.7745 0.8102
0.8102 0.7776 0.5615 0.5615 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38383.04366770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90114924
PAW double counting = 34629.73503049 -33960.21820766
entropy T*S EENTRO = -0.04021764
eigenvalues EBANDS = -2590.40207085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70965094 eV
energy without entropy = -444.66943331 energy(sigma->0) = -444.69624507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6325716E-03 (-0.2377728E-04)
number of electron 325.9999935 magnetization
augmentation part 9.2002450 magnetization
Broyden mixing:
rms(total) = 0.28635E-02 rms(broyden)= 0.26813E-02
rms(prec ) = 0.31913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
3.4468 2.4125 2.4125 1.1680 1.1680 1.1225 1.1225 0.8854 0.7715 0.7715
0.7710 0.7710 0.3887 0.5602 0.5602 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.98692966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90425244
PAW double counting = 34633.18399890 -33963.66894562
entropy T*S EENTRO = -0.03849130
eigenvalues EBANDS = -2590.46250145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71028352 eV
energy without entropy = -444.67179222 energy(sigma->0) = -444.69745308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4042007E-03 (-0.9061504E-05)
number of electron 325.9999935 magnetization
augmentation part 9.2010781 magnetization
Broyden mixing:
rms(total) = 0.42675E-02 rms(broyden)= 0.42639E-02
rms(prec ) = 0.50859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
3.4740 3.0561 2.3782 1.4599 1.2281 1.2281 0.9675 0.9675 0.7719 0.7719
0.8858 0.8858 0.7733 0.7733 0.3887 0.5607 0.5607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.92704633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90317136
PAW double counting = 34634.58127365 -33965.06509582
entropy T*S EENTRO = -0.03915936
eigenvalues EBANDS = -2590.52216439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71068772 eV
energy without entropy = -444.67152836 energy(sigma->0) = -444.69763460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.8044306E-03 (-0.8767656E-05)
number of electron 325.9999935 magnetization
augmentation part 9.2013851 magnetization
Broyden mixing:
rms(total) = 0.38373E-02 rms(broyden)= 0.38371E-02
rms(prec ) = 0.45207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
5.7169 2.8483 2.4560 1.7913 1.0468 1.0468 1.1611 1.1611 1.1362 0.7689
0.7689 0.8185 0.8185 0.7527 0.7527 0.3887 0.5609 0.5609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.73204095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89866019
PAW double counting = 34638.81512319 -33969.29813951
entropy T*S EENTRO = -0.03911528
eigenvalues EBANDS = -2590.71431296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71149215 eV
energy without entropy = -444.67237687 energy(sigma->0) = -444.69845372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2839778E-03 (-0.7573183E-05)
number of electron 325.9999935 magnetization
augmentation part 9.2002945 magnetization
Broyden mixing:
rms(total) = 0.13130E-02 rms(broyden)= 0.12877E-02
rms(prec ) = 0.15361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
6.1216 2.6466 2.6466 2.0430 1.0669 1.0669 1.0870 1.0870 0.9985 0.9985
0.7693 0.7693 0.8527 0.8527 0.3887 0.7466 0.7466 0.5608 0.5608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.69171014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90272861
PAW double counting = 34641.66173752 -33972.14625289
entropy T*S EENTRO = -0.03869840
eigenvalues EBANDS = -2590.75791400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71177612 eV
energy without entropy = -444.67307773 energy(sigma->0) = -444.69887666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.6288567E-04 (-0.2740773E-05)
number of electron 325.9999935 magnetization
augmentation part 9.1990593 magnetization
Broyden mixing:
rms(total) = 0.19413E-02 rms(broyden)= 0.19122E-02
rms(prec ) = 0.21405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
6.4909 2.6289 2.3279 2.3279 1.3414 1.2043 1.2043 0.9681 0.9681 0.8745
0.8745 0.7790 0.7790 0.8828 0.8828 0.3887 0.7417 0.7417 0.5608 0.5608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.64892234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90396984
PAW double counting = 34642.45090183 -33972.93576065
entropy T*S EENTRO = -0.03824423
eigenvalues EBANDS = -2590.80211663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71183901 eV
energy without entropy = -444.67359478 energy(sigma->0) = -444.69909093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2904737E-04 (-0.4645233E-06)
number of electron 325.9999935 magnetization
augmentation part 9.1990122 magnetization
Broyden mixing:
rms(total) = 0.16929E-02 rms(broyden)= 0.16922E-02
rms(prec ) = 0.18958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
7.0171 2.9842 2.4961 2.0246 2.0246 1.0425 1.0425 1.1567 1.1567 0.9306
0.9306 0.7701 0.7701 0.9111 0.9111 0.3887 0.8721 0.8237 0.7466 0.5608
0.5608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.61120951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90319486
PAW double counting = 34641.26575104 -33971.75014449
entropy T*S EENTRO = -0.03827904
eigenvalues EBANDS = -2590.83951409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71186806 eV
energy without entropy = -444.67358902 energy(sigma->0) = -444.69910838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4230954E-04 (-0.1157015E-05)
number of electron 325.9999935 magnetization
augmentation part 9.1998769 magnetization
Broyden mixing:
rms(total) = 0.70798E-03 rms(broyden)= 0.68290E-03
rms(prec ) = 0.77289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
7.4337 3.1178 2.4950 2.4950 2.1485 1.0077 1.0077 1.1231 1.1231 1.0270
1.0270 0.7710 0.7710 1.0270 0.8485 0.8485 0.9025 0.3887 0.5608 0.5608
0.6902 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.51353915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89977610
PAW double counting = 34638.96050656 -33969.44357588
entropy T*S EENTRO = -0.03860163
eigenvalues EBANDS = -2590.93480954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71191037 eV
energy without entropy = -444.67330874 energy(sigma->0) = -444.69904316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1574864E-04 (-0.3412016E-06)
number of electron 325.9999935 magnetization
augmentation part 9.2000364 magnetization
Broyden mixing:
rms(total) = 0.99589E-03 rms(broyden)= 0.99396E-03
rms(prec ) = 0.11173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
7.6250 3.2674 2.5309 2.5309 1.8910 1.0210 1.0210 1.1777 1.1777 1.0038
1.0038 1.1063 0.3887 0.7679 0.7679 0.8584 0.8584 0.5608 0.5608 0.9140
0.7757 0.7757 0.7274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.48067474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89930937
PAW double counting = 34638.43184119 -33968.91494927
entropy T*S EENTRO = -0.03863884
eigenvalues EBANDS = -2590.96714700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71192612 eV
energy without entropy = -444.67328728 energy(sigma->0) = -444.69904650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6206683E-05 (-0.1008393E-06)
number of electron 325.9999935 magnetization
augmentation part 9.2000364 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23686.47645896
-Hartree energ DENC = -38382.46419367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89964994
PAW double counting = 34638.99536725 -33969.47880306
entropy T*S EENTRO = -0.03855710
eigenvalues EBANDS = -2590.98372885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71193232 eV
energy without entropy = -444.67337523 energy(sigma->0) = -444.69907996
--------------------------------------------------------------------------------------------------------
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 -89.7162 2 -89.7457 3 -89.7127 4 -89.7252 5 -89.8783
6 -89.8429 7 -89.5780 8 -90.0613 9 -89.5891 10 -90.0539
11 -90.6838 12 -89.6862 13 -89.7370 14 -89.7094 15 -89.8099
16 -89.8746 17 -89.9147 18 -89.7183 19 -90.0473 20 -89.7468
21 -90.0603 22 -89.7143 23 -89.7603 24 -89.7176 25 -89.7120
26 -89.9875 27 -89.9266 28 -89.5750 29 -90.0645 30 -89.6116
31 -90.0584 32 -89.6898 33 -89.7408 34 -89.6978 35 -89.7845
36 -89.8707 37 -90.0980 38 -89.7554 39 -90.0473 40 -89.7761
41 -90.0600 42 -90.5653 43 -76.5433 44 -76.6410 45 -76.8483
46 -76.8479 47 -76.5771 48 -76.1080 49 -76.8498 50 -76.8530
51 -76.3442 52 -76.6761 53 -76.8429 54 -76.8495 55 -76.6043
56 -76.6940 57 -76.8511 58 -76.8451 59 -39.8188 60 -40.1583
61 -40.1859 62 -39.7185 63 -39.7449 64 -40.1835 65 -40.1598
66 -40.1822 67 -39.7877 68 -40.1672 69 -40.1840 70 -39.7506
71 -40.1856 72 -40.1533 73 -38.6467 74 -69.2914 75 -80.9177
76 -80.0010 77 -80.7601 78 -80.8512 79 -78.2012 80 -79.8963
E-fermi : -0.7125 XC(G=0): -5.5253 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3406 2.00000
2 -25.1316 2.00000
3 -24.7942 2.00000
4 -24.1414 2.00000
5 -23.1515 2.00000
6 -22.7436 2.00000
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33 -10.3227 2.00000
34 -10.2076 2.00000
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133 -3.3252 2.00000
134 -3.2838 2.00000
135 -3.2216 2.00000
136 -3.0706 2.00000
137 -3.0355 2.00000
138 -2.5514 2.00000
139 -2.5273 2.00000
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144 -2.2624 2.00000
145 -2.2312 2.00000
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149 -2.1249 2.00000
150 -2.1202 2.00000
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160 -1.3203 2.00015
161 -1.0655 2.03164
162 -0.8302 1.82947
163 -0.6622 0.58862
164 -0.5238 -0.03658
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166 0.7448 -0.00000
167 0.7522 -0.00000
168 0.8182 -0.00000
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170 0.8238 -0.00000
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174 1.1030 -0.00000
175 1.1742 -0.00000
176 1.3066 -0.00000
177 1.3446 -0.00000
178 1.4895 -0.00000
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181 1.7987 -0.00000
182 1.8145 -0.00000
183 2.1755 -0.00000
184 2.1881 -0.00000
185 2.2570 -0.00000
186 2.3320 -0.00000
187 2.3407 -0.00000
188 2.3961 -0.00000
189 2.5112 -0.00000
190 2.5404 -0.00000
191 2.5852 -0.00000
192 2.5958 -0.00000
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195 2.6970 -0.00000
196 2.9161 -0.00000
197 2.9266 -0.00000
198 2.9910 -0.00000
199 3.1026 -0.00000
200 3.2297 -0.00000
201 3.2785 -0.00000
202 3.2983 -0.00000
203 3.3055 -0.00000
204 3.3423 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3384 2.00000
2 -25.1326 2.00000
3 -24.7938 2.00000
4 -24.1405 2.00000
5 -23.1509 2.00000
6 -22.7426 2.00000
7 -21.4300 2.00000
8 -21.4278 2.00000
9 -21.3965 2.00000
10 -21.3947 2.00000
11 -21.2793 2.00000
12 -21.2527 2.00000
13 -20.7613 2.00000
14 -20.7375 2.00000
15 -20.7353 2.00000
16 -20.6983 2.00000
17 -20.6954 2.00000
18 -20.5790 2.00000
19 -20.4825 2.00000
20 -20.4241 2.00000
21 -20.4075 2.00000
22 -20.1161 2.00000
23 -15.7807 2.00000
24 -11.7177 2.00000
25 -11.7099 2.00000
26 -11.0950 2.00000
27 -11.0873 2.00000
28 -10.8850 2.00000
29 -10.8297 2.00000
30 -10.7081 2.00000
31 -10.7007 2.00000
32 -10.6457 2.00000
33 -10.5420 2.00000
34 -10.4300 2.00000
35 -10.4245 2.00000
36 -10.2516 2.00000
37 -10.1835 2.00000
38 -10.1714 2.00000
39 -10.1517 2.00000
40 -9.6930 2.00000
41 -9.6045 2.00000
42 -9.5903 2.00000
43 -9.4687 2.00000
44 -9.4425 2.00000
45 -9.3308 2.00000
46 -9.2726 2.00000
47 -9.2663 2.00000
48 -9.2445 2.00000
49 -9.2026 2.00000
50 -8.6997 2.00000
51 -8.5671 2.00000
52 -8.5512 2.00000
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55 -8.2596 2.00000
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62 -7.4010 2.00000
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66 -7.1888 2.00000
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70 -6.7452 2.00000
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140 -2.9691 2.00000
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142 -2.8889 2.00000
143 -2.8044 2.00000
144 -2.7705 2.00000
145 -2.5899 2.00000
146 -2.4788 2.00000
147 -2.4607 2.00000
148 -2.4020 2.00000
149 -2.2705 2.00000
150 -2.2102 2.00000
151 -2.2017 2.00000
152 -2.1056 2.00000
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160 -1.7440 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 -24.7938 2.00000
4 -24.1409 2.00000
5 -23.1511 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29796.66162-35432.26148 29322.01064 155.25156 -29.68033 24.28817
Hartree 34217.94715-29100.45217 33264.81507 75.59568 -10.89332 37.61687
E(xc) -1328.28830 -1329.49109 -1327.35659 0.33387 -0.14414 -0.15096
Local -68280.17533 60269.29602-66805.65813 -227.70365 34.90016 -73.34262
n-local 894.34814 905.25404 910.19368 0.10143 -0.40733 1.85024
augment -22.33340 -20.38928 -24.93808 -0.41800 0.37526 1.53505
Kinetic 4576.47159 4543.59642 4496.18833 -5.14310 8.04614 6.94956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8118581 -19.8908897 -20.1884366 -1.9822169 2.1964402 -1.2536946
in kB -0.6184388 -15.1520283 -15.3786869 -1.5099680 1.6731541 -0.9550109
external PRESSURE = -10.3830513 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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-.302E+02 -.119E+03 0.227E+02 0.353E+02 0.125E+03 -.230E+02 -.518E+01 -.609E+01 0.130E+00 0.407E-03 -.623E-03 0.355E-04
0.372E+02 -.835E+02 0.284E+02 -.424E+02 0.844E+02 -.327E+02 0.513E+01 -.946E+00 0.428E+01 -.202E-03 -.820E-03 -.478E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 -.868E-04 0.451E-03 -.775E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.873E+00 0.470E+01 -.104E-04 0.281E-03 -.136E-04
0.333E+02 -.840E+02 -.327E+02 -.383E+02 0.849E+02 0.371E+02 0.491E+01 -.904E+00 -.442E+01 0.461E-04 -.884E-03 -.367E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 -.110E-03 0.286E-03 -.594E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.844E+00 0.465E+01 -.195E-03 0.456E-03 0.157E-03
0.196E+00 -.528E+02 0.590E+01 0.384E+00 0.428E+02 -.750E+01 -.577E+00 0.837E+01 0.142E+01 -.278E-03 0.158E-02 0.351E-03
0.391E+02 -.542E+03 -.893E+02 -.463E+02 0.557E+03 0.928E+02 0.712E+01 -.151E+02 -.344E+01 -.265E-02 -.243E-02 0.326E-02
-.218E+03 -.799E+03 -.719E+02 0.264E+03 0.815E+03 0.641E+02 -.454E+02 -.156E+02 0.764E+01 0.353E-02 -.501E-02 0.353E-02
0.987E+02 -.802E+03 0.362E+03 -.107E+03 0.821E+03 -.402E+03 0.750E+01 -.198E+02 0.403E+02 -.328E-02 -.403E-02 -.348E-02
0.523E+02 -.799E+03 -.335E+03 -.659E+02 0.816E+03 0.379E+03 0.135E+02 -.167E+02 -.440E+02 0.144E-02 -.501E-02 0.467E-02
0.205E+03 -.752E+03 -.160E+02 -.239E+03 0.763E+03 0.271E+02 0.328E+02 -.109E+02 -.107E+02 -.354E-02 -.575E-02 -.659E-03
0.298E+02 -.864E+03 -.539E+02 -.335E+02 0.916E+03 0.624E+02 0.362E+01 -.500E+02 -.815E+01 -.827E-03 0.590E-02 0.132E-02
-.235E+03 -.798E+03 0.265E+03 0.251E+03 0.810E+03 -.276E+03 -.157E+02 -.127E+02 0.110E+02 0.318E-02 -.217E-02 -.103E-01
-----------------------------------------------------------------------------------------------
-.104E+03 0.535E+02 0.460E+02 -.284E-13 -.568E-12 0.000E+00 0.104E+03 -.534E+02 -.459E+02 -.576E-02 -.877E-01 -.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50699 7.79352 0.67923 0.000822 0.000714 0.001232
6.51158 9.75840 4.81556 0.006063 -0.011650 0.021569
0.75898 7.78735 2.08564 0.002830 -0.002108 0.005545
0.76096 9.71194 3.44292 -0.009679 0.005335 -0.021585
6.58292 13.73065 4.74046 0.031215 0.233920 0.201877
0.78880 13.61325 3.31538 -0.017149 0.080435 -0.084799
6.49323 11.62431 0.71967 -0.018383 0.015021 0.009220
6.47911 5.82035 4.79112 0.001425 0.000728 0.005442
0.76056 11.61323 2.08191 0.004447 0.003162 -0.004126
0.73028 5.80126 3.40148 -0.000619 -0.000821 -0.006638
2.60784 16.63806 5.66099 0.228916 1.207959 -0.816153
6.51116 7.80320 6.12288 0.003883 -0.007041 -0.004825
6.50855 9.73572 10.17555 0.002028 0.013589 0.024857
0.76128 7.83045 7.52505 0.001227 -0.001873 0.005135
0.76884 9.81876 8.80984 -0.004434 -0.020341 -0.022800
6.52920 13.60825 10.29278 -0.108696 0.043682 0.049096
0.78327 13.68097 8.92604 -0.008391 1.075701 -0.241498
6.52223 11.75922 6.07766 -0.006765 -0.011332 0.005403
6.47918 5.80100 10.21408 0.003123 0.002363 0.005714
0.77163 11.80181 7.48683 -0.019449 -0.171233 -0.080330
0.73288 5.82951 8.83264 0.002824 0.004416 -0.009112
2.67568 7.79407 0.68077 0.001754 -0.002678 -0.000202
2.68141 9.74281 4.80690 -0.009373 0.001592 0.001577
4.59191 7.79841 2.08512 0.001349 0.003400 0.006610
4.59973 9.72539 3.44418 0.007695 0.007450 -0.004764
2.68768 13.64876 4.69631 0.017825 0.591472 0.285984
4.64682 13.71102 3.38876 0.044089 -0.043331 -0.208104
2.70626 11.61845 0.74060 0.016217 0.031007 0.007532
2.64538 5.81189 4.78970 0.003790 0.003412 0.001392
4.60937 11.67466 2.15437 0.009672 -0.068666 -0.034757
4.56265 5.81085 3.40319 0.003508 0.002021 -0.003875
2.67245 7.79332 6.12141 0.002270 0.005965 -0.002510
2.68877 9.73829 10.18134 -0.004134 0.009261 0.027663
4.59111 7.81240 7.51387 0.004871 -0.000498 0.003292
4.59800 9.78979 8.80104 -0.003344 0.006172 -0.006161
2.70104 13.59866 10.31800 0.025042 0.074949 0.020895
4.59923 13.69382 8.89772 -0.005145 0.147583 0.030022
2.68982 11.72849 6.08446 0.007643 0.020493 0.050317
2.64847 5.80154 10.21572 0.002804 -0.000893 0.003957
4.60598 11.77038 7.48672 0.009873 0.017591 0.006202
4.56326 5.82022 8.83053 0.003156 0.001557 -0.003886
4.60046 16.73150 8.06399 -0.297663 0.115810 -0.190086
2.56337 14.98391 5.71366 0.837215 -0.098323 -0.774660
0.86527 14.93474 2.27025 -0.019132 -0.082883 0.076324
2.56290 4.50786 5.85833 0.002265 0.004317 -0.003478
0.64524 4.49100 2.34048 -0.000652 -0.003960 0.001204
2.78253 14.92987 0.50607 0.015561 -0.108766 -0.085758
0.86694 15.23673 8.39865 -0.042562 0.358784 -0.382956
2.56286 4.49667 0.44508 -0.001729 -0.008178 -0.001038
0.64859 4.54738 7.73889 -0.003466 -0.006654 -0.001019
6.63349 15.00723 5.80386 -0.065246 -0.188143 -0.144315
4.72690 14.96466 2.26305 -0.104856 -0.030680 0.236074
6.39286 4.51934 5.86302 0.000482 -0.003981 -0.004248
4.47990 4.50259 2.33963 0.000476 -0.001631 0.001841
6.60618 14.94481 0.47588 0.063229 -0.095965 -0.120393
4.55066 15.11379 8.04278 0.042325 -0.730246 0.202990
6.39481 4.49637 0.44360 -0.000646 -0.006718 -0.000267
4.47810 4.53304 7.74269 -0.000080 -0.007088 0.000205
0.09770 15.04579 1.62072 0.009842 -0.023788 0.017960
7.15299 4.43654 6.51535 0.002201 0.005700 -0.000979
1.40381 4.40159 1.68874 0.001842 0.004524 0.000564
2.01379 15.04199 1.15767 0.005194 -0.009422 -0.027513
0.63415 15.90867 7.68248 0.243101 -1.184743 0.798086
7.15311 4.40606 1.09584 0.002234 0.002535 -0.001554
1.41078 4.45262 7.09035 0.002800 0.003427 -0.000536
7.28686 15.73969 5.76388 -0.085907 -0.084041 -0.196729
3.94273 15.07007 1.62926 0.014321 -0.039607 0.036605
3.32163 4.42361 6.51170 0.004157 0.005688 -0.002372
5.23837 4.41170 1.68781 0.001309 0.004898 0.000488
5.84785 15.04391 1.14145 -0.025544 -0.004972 -0.004648
3.32174 4.40817 1.09667 0.000940 0.004915 0.000666
5.23928 4.44514 7.09184 0.002618 0.001672 -0.000195
3.39757 19.00185 7.01719 0.002767 -1.651497 -0.175894
3.49110 17.41061 6.93869 -0.164826 -0.597107 0.083124
6.08857 17.19319 7.81521 0.428262 0.222206 -0.120607
2.28633 17.25432 4.18827 -0.407204 -0.780094 0.294997
4.17298 17.23629 9.50432 -0.071440 0.098655 0.311009
1.08322 16.83733 6.23510 -0.892562 0.289387 0.400923
3.33354 19.91890 7.16847 -0.127857 2.287129 0.320752
4.30646 17.57258 5.21545 0.393430 -0.929647 0.231029
-----------------------------------------------------------------------------------
total drift: 0.056334 -0.005013 0.092733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.7119323226 eV
energy without entropy= -444.6733752255 energy(sigma->0) = -444.69907996
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.920 0.162 1.785
6 0.708 0.930 0.151 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.607 0.897 0.453 1.958
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.713 0.918 0.150 1.781
17 0.704 0.905 0.174 1.783
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.920 0.056 1.701
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.912 0.154 1.771
27 0.709 0.916 0.149 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.930 0.058 1.715
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.712 0.918 0.151 1.780
37 0.705 0.903 0.160 1.768
38 0.725 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.631 0.975 0.508 2.114
43 1.242 2.943 0.006 4.191
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.230 2.952 0.007 4.189
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.942 0.009 4.194
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.973 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.133 0.005 0.000 0.138
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 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.009 0.001 0.156
74 1.030 2.025 0.008 3.063
75 1.474 3.757 0.006 5.237
76 1.475 3.742 0.005 5.223
77 1.475 3.751 0.006 5.232
78 1.470 3.766 0.004 5.241
79 1.470 3.769 0.008 5.247
80 1.495 3.626 0.003 5.123
--------------------------------------------------
tot 61.82 110.31 4.99 177.11
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 820.824
User time (sec): 818.525
System time (sec): 2.300
Elapsed time (sec): 821.059
Maximum memory used (kb): 1574640.
Average memory used (kb): N/A
Minor page faults: 170390
Major page faults: 0
Voluntary context switches: 10199