./neb0_image10_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 07:48:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 19 2.38 24 2.38 3 2.38
2 0.851 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.862 0.544 0.441- 51 1.63 6 2.38 18 2.38 27 2.38
6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.38
7 0.846 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 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 2.34 7 2.36 28 2.37
10 0.096 0.230 0.313- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.655 0.518- 76 1.61 74 1.71 80 1.72 43 1.72 78 1.80
12 0.851 0.309 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.40 37 2.42
17 0.105 0.544 0.820- 48 1.60 20 2.40 16 2.40 36 2.41
18 0.852 0.465 0.560- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.846 0.230 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 39 2.38 24 2.38 3 2.38
23 0.351 0.385 0.443- 32 2.35 25 2.35 38 2.35 4 2.36
24 0.600 0.309 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.385 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.348 0.540 0.437- 43 1.63 38 2.37 6 2.37 27 2.38
27 0.606 0.545 0.315- 52 1.67 26 2.38 5 2.38 30 2.41
28 0.356 0.459 0.070- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.603 0.463 0.202- 25 2.34 7 2.37 28 2.38 27 2.41
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.601 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.356 0.537 0.954- 47 1.67 28 2.34 37 2.40 17 2.41
37 0.602 0.542 0.817- 56 1.62 40 2.39 36 2.40 16 2.42
38 0.352 0.463 0.560- 23 2.35 26 2.37 20 2.38 40 2.38
39 0.346 0.230 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.590 0.664 0.741- 75 1.60 77 1.60 56 1.67 74 1.67
43 0.310 0.588 0.533- 26 1.63 11 1.72
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.110 0.605 0.783- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.880 0.590 0.544- 66 0.99 5 1.63
52 0.619 0.592 0.207- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.179 0.216- 69 1.00 31 1.69
55 0.862 0.591 0.043- 70 1.02 16 1.67
56 0.596 0.598 0.743- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.180 0.714- 72 1.01 41 1.69
59 0.013 0.595 0.148- 44 1.01
60 0.934 0.176 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.02
63 0.121 0.627 0.705- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.177 0.654- 50 1.01
66 0.956 0.622 0.540- 51 0.99
67 0.516 0.596 0.150- 52 1.01
68 0.434 0.175 0.600- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.175 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.439 0.754 0.647- 79 0.97
74 0.454 0.688 0.634- 42 1.67 11 1.71
75 0.787 0.682 0.722- 42 1.60
76 0.262 0.683 0.399- 11 1.61
77 0.537 0.680 0.878- 42 1.60
78 0.141 0.662 0.594- 11 1.80
79 0.439 0.792 0.662- 73 0.97
80 0.536 0.641 0.439- 11 1.72
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)
0.849836040 0.308298100 0.062045460
0.850632020 0.385447650 0.444132320
0.099785070 0.307913280 0.192186760
0.100060720 0.383761470 0.317529260
0.861554390 0.543679340 0.441019930
0.102928390 0.537864130 0.303593410
0.846309340 0.459470180 0.067013050
0.846251010 0.230359130 0.442313670
0.099284660 0.458765660 0.191663910
0.095930110 0.229532910 0.313494900
0.348184390 0.654627710 0.518297450
0.850767470 0.308559940 0.565256820
0.849553920 0.385146750 0.938900020
0.100217460 0.310150180 0.695249490
0.101099870 0.389000360 0.813387270
0.853471210 0.537960220 0.951111430
0.105467110 0.543770720 0.819820060
0.851948360 0.464609660 0.559618390
0.846215820 0.229588590 0.942434190
0.101913130 0.467083700 0.689869720
0.096472100 0.230916320 0.814889310
0.350021860 0.308353650 0.062244090
0.350713130 0.384610540 0.443273100
0.600043630 0.308634920 0.192307450
0.601140150 0.384636360 0.317804460
0.348009900 0.540267690 0.437039490
0.606219280 0.544688770 0.315297480
0.355615280 0.459168540 0.069744100
0.345664060 0.229895660 0.442183240
0.602785300 0.462724000 0.202206750
0.595991360 0.230222260 0.313864440
0.349245530 0.307981780 0.564924550
0.352193930 0.385331680 0.939653270
0.599817870 0.309065010 0.693567900
0.600732490 0.387262930 0.811699880
0.355663310 0.537363100 0.954345250
0.601507190 0.542222630 0.817352370
0.351751060 0.463060680 0.559927540
0.346467730 0.229644660 0.942655620
0.601859740 0.465361080 0.689952670
0.596267750 0.230341980 0.814520340
0.589917440 0.663594830 0.740699010
0.310151830 0.588089320 0.533407850
0.113387830 0.589703700 0.207602330
0.335091880 0.178188790 0.539984270
0.084789320 0.177744360 0.215936280
0.364084190 0.589845550 0.046842960
0.109844780 0.605086680 0.782954010
0.335198120 0.178164850 0.041023140
0.085385510 0.180462670 0.713661150
0.879535210 0.590322440 0.544189660
0.619014870 0.591563590 0.207244800
0.834762960 0.178806310 0.540536120
0.585299150 0.178553000 0.215918970
0.862043560 0.590517020 0.043454920
0.596286080 0.597640010 0.742869860
0.835124300 0.178116610 0.040820410
0.585006580 0.179580910 0.714166290
0.013373390 0.594664460 0.147901940
0.933887100 0.175526910 0.600735040
0.183741660 0.174191010 0.155801360
0.263825970 0.594398790 0.107269550
0.120500410 0.627279470 0.705396520
0.934099330 0.174427750 0.100921500
0.184875130 0.176512050 0.653908330
0.956419920 0.621606300 0.539763520
0.516025760 0.596333650 0.150181810
0.433972320 0.174837130 0.600311490
0.684310140 0.174868980 0.155860840
0.763402450 0.594545030 0.105950060
0.434196680 0.174632130 0.101149180
0.684297860 0.176011920 0.654129760
0.439432640 0.754004750 0.646758590
0.453549360 0.687715950 0.634001260
0.787194690 0.682126310 0.722214060
0.262046710 0.682726860 0.399232370
0.536847980 0.680056340 0.878204880
0.140511210 0.661802890 0.593956060
0.438614150 0.791900420 0.662266150
0.536401110 0.640940620 0.438634180
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)
0.84983604 0.30829810 0.06204546
0.85063202 0.38544765 0.44413232
0.09978507 0.30791328 0.19218676
0.10006072 0.38376147 0.31752926
0.86155439 0.54367934 0.44101993
0.10292839 0.53786413 0.30359341
0.84630934 0.45947018 0.06701305
0.84625101 0.23035913 0.44231367
0.09928466 0.45876566 0.19166391
0.09593011 0.22953291 0.31349490
0.34818439 0.65462771 0.51829745
0.85076747 0.30855994 0.56525682
0.84955392 0.38514675 0.93890002
0.10021746 0.31015018 0.69524949
0.10109987 0.38900036 0.81338727
0.85347121 0.53796022 0.95111143
0.10546711 0.54377072 0.81982006
0.85194836 0.46460966 0.55961839
0.84621582 0.22958859 0.94243419
0.10191313 0.46708370 0.68986972
0.09647210 0.23091632 0.81488931
0.35002186 0.30835365 0.06224409
0.35071313 0.38461054 0.44327310
0.60004363 0.30863492 0.19230745
0.60114015 0.38463636 0.31780446
0.34800990 0.54026769 0.43703949
0.60621928 0.54468877 0.31529748
0.35561528 0.45916854 0.06974410
0.34566406 0.22989566 0.44218324
0.60278530 0.46272400 0.20220675
0.59599136 0.23022226 0.31386444
0.34924553 0.30798178 0.56492455
0.35219393 0.38533168 0.93965327
0.59981787 0.30906501 0.69356790
0.60073249 0.38726293 0.81169988
0.35566331 0.53736310 0.95434525
0.60150719 0.54222263 0.81735237
0.35175106 0.46306068 0.55992754
0.34646773 0.22964466 0.94265562
0.60185974 0.46536108 0.68995267
0.59626775 0.23034198 0.81452034
0.58991744 0.66359483 0.74069901
0.31015183 0.58808932 0.53340785
0.11338783 0.58970370 0.20760233
0.33509188 0.17818879 0.53998427
0.08478932 0.17774436 0.21593628
0.36408419 0.58984555 0.04684296
0.10984478 0.60508668 0.78295401
0.33519812 0.17816485 0.04102314
0.08538551 0.18046267 0.71366115
0.87953521 0.59032244 0.54418966
0.61901487 0.59156359 0.20724480
0.83476296 0.17880631 0.54053612
0.58529915 0.17855300 0.21591897
0.86204356 0.59051702 0.04345492
0.59628608 0.59764001 0.74286986
0.83512430 0.17811661 0.04082041
0.58500658 0.17958091 0.71416629
0.01337339 0.59466446 0.14790194
0.93388710 0.17552691 0.60073504
0.18374166 0.17419101 0.15580136
0.26382597 0.59439879 0.10726955
0.12050041 0.62727947 0.70539652
0.93409933 0.17442775 0.10092150
0.18487513 0.17651205 0.65390833
0.95641992 0.62160630 0.53976352
0.51602576 0.59633365 0.15018181
0.43397232 0.17483713 0.60031149
0.68431014 0.17486898 0.15586084
0.76340245 0.59454503 0.10595006
0.43419668 0.17463213 0.10114918
0.68429786 0.17601192 0.65412976
0.43943264 0.75400475 0.64675859
0.45354936 0.68771595 0.63400126
0.78719469 0.68212631 0.72221406
0.26204671 0.68272686 0.39923237
0.53684798 0.68005634 0.87820488
0.14051121 0.66180289 0.59395606
0.43861415 0.79190042 0.66226615
0.53640111 0.64094062 0.43863418
position of ions in cartesian coordinates (Angst):
6.51237856 7.80801934 0.67240278
6.51847823 9.76192427 4.81317743
0.76466297 7.79827331 2.08277789
0.76677530 9.71921974 3.44114715
6.60217745 13.76933170 4.77944765
0.78875055 13.62205453 3.29012072
6.48535310 11.63663367 0.72623785
6.48490611 5.83412140 4.79346824
0.76082828 11.61879086 2.07711163
0.73512203 5.81319639 3.39742574
2.66817180 16.57923231 5.61692422
6.51951620 7.81465075 6.12583513
6.51021664 9.75430362 10.17510363
0.76797642 7.85492549 7.53459949
0.77473841 9.85190092 8.81488933
6.54023523 13.62448812 10.30744186
0.80820501 13.77164601 8.88460314
6.52856548 11.76679717 6.06472999
6.48463645 5.81460655 10.21340435
0.78097051 11.82945520 7.47629752
0.73927535 5.84823290 8.83116732
2.68225252 7.80942621 0.67455539
2.68754979 9.74072346 4.80386584
4.59819434 7.81654971 2.08408584
4.60659708 9.74137738 3.44412956
2.66683466 13.68292757 4.73631058
4.64551896 13.79489673 3.41696077
2.72511545 11.62899428 0.75583495
2.64885826 5.82238346 4.79205474
4.61920403 11.71904057 2.19136712
4.56714139 5.83065500 3.40143054
2.67630342 7.80000816 6.12223423
2.69889730 9.75898719 10.18326680
4.59646432 7.82744226 7.51637566
4.60347314 9.80789842 8.79660264
2.72548351 13.60936534 10.34248760
4.60940975 13.73243877 8.85786015
2.69550355 11.72756739 6.06808033
2.65501686 5.81602659 10.21580404
4.61211137 11.78582778 7.47719647
4.56925940 5.83368705 8.82716870
4.52059633 16.80633538 8.02714775
2.37672449 14.89406774 5.78067956
0.86890228 14.93495385 2.24984043
2.56784259 4.51284493 5.85194993
0.64974904 4.50158921 2.34015761
2.79001356 14.93854637 0.50764934
0.84175153 15.32454628 8.48507617
2.56865671 4.51223862 0.44457843
0.65431770 4.57043367 7.73413143
6.73996627 14.95062418 5.89752483
4.74357285 14.98205779 2.24596578
6.39687204 4.52848437 5.85793047
4.48520592 4.52206899 2.33997002
6.60592600 14.95555215 0.47093227
4.56939986 15.13595042 8.05067382
6.39964102 4.51101689 0.44238140
4.48296392 4.54810204 7.73960577
0.10248162 15.06059105 1.60285178
7.15647024 4.44542963 6.51032182
1.40803071 4.41159636 1.68845985
2.02172479 15.05386264 1.16250800
0.92340669 15.88660531 7.64456549
7.15809658 4.41759208 1.09371254
1.41671661 4.47037948 7.08657459
7.32914149 15.74292548 5.84955760
3.95435700 15.10286529 1.62755932
3.32557329 4.42796012 6.50573170
5.24393703 4.42876676 1.68910445
5.85002931 15.05756634 1.14820835
3.32729258 4.42276825 1.09617996
5.24384293 4.45771309 7.08897428
3.36741626 19.09607510 7.00909100
3.47559410 17.41723169 6.87083649
6.03235163 17.27566735 7.82682154
2.00809014 17.29087700 4.32658499
4.11391976 17.22324288 9.51733462
1.07675145 16.76095235 6.43685625
3.36114409 20.05582842 7.17715046
4.11049535 16.23259033 4.75359265
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2358
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) : 0.2106802E+04 (-0.1160261E+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 = 24538.59981005
-Hartree energ DENC = -38712.63770814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39757694
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00470356
eigenvalues EBANDS = -529.64965918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2106.80207611 eV
energy without entropy = 2106.79737255 energy(sigma->0) = 2106.80050826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2245315E+04 (-0.2155180E+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 = 24538.59981005
-Hartree energ DENC = -38712.63770814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39757694
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00016963
eigenvalues EBANDS = -2774.95992729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.51272592 eV
energy without entropy = -138.51289555 energy(sigma->0) = -138.51278246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3275242E+03 (-0.3240408E+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 = 24538.59981005
-Hartree energ DENC = -38712.63770814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39757694
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01444059
eigenvalues EBANDS = -3102.46953142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.03694027 eV
energy without entropy = -466.02249969 energy(sigma->0) = -466.03212675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1311097E+02 (-0.1306010E+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 = 24538.59981005
-Hartree energ DENC = -38712.63770814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39757694
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01479955
eigenvalues EBANDS = -3115.58014456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.14791237 eV
energy without entropy = -479.13311282 energy(sigma->0) = -479.14297918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4459676E+00 (-0.4457673E+00)
number of electron 325.9999957 magnetization
augmentation part 12.1852350 magnetization
Broyden mixing:
rms(total) = 0.42670E+01 rms(broyden)= 0.42638E+01
rms(prec ) = 0.44476E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -38712.63770814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39757694
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01481445
eigenvalues EBANDS = -3116.02609721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.59387992 eV
energy without entropy = -479.57906548 energy(sigma->0) = -479.58894177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3289638E+02 (-0.1425550E+02)
number of electron 325.9999981 magnetization
augmentation part 9.4497564 magnetization
Broyden mixing:
rms(total) = 0.26870E+01 rms(broyden)= 0.26852E+01
rms(prec ) = 0.27452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39117.55550189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.51103247
PAW double counting = 19893.52188586 -19224.48613428
entropy T*S EENTRO = -0.00282632
eigenvalues EBANDS = -2698.16763539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.69749528 eV
energy without entropy = -446.69466896 energy(sigma->0) = -446.69655318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2437269E+01 (-0.7659798E+01)
number of electron 325.9999984 magnetization
augmentation part 9.0887505 magnetization
Broyden mixing:
rms(total) = 0.13385E+01 rms(broyden)= 0.13369E+01
rms(prec ) = 0.14008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
1.1966 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39174.85700385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60926003
PAW double counting = 26936.14320344 -26267.14480930
entropy T*S EENTRO = -0.01211188
eigenvalues EBANDS = -2647.35498673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.13476403 eV
energy without entropy = -449.12265215 energy(sigma->0) = -449.13072674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.2983980E+01 (-0.7659196E+00)
number of electron 325.9999984 magnetization
augmentation part 9.2214296 magnetization
Broyden mixing:
rms(total) = 0.63252E+00 rms(broyden)= 0.63230E+00
rms(prec ) = 0.65011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.8001 1.0086 0.6988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39183.62241401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.11892856
PAW double counting = 30825.35772253 -30155.92910397
entropy T*S EENTRO = -0.05310448
eigenvalues EBANDS = -2638.50449687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15078397 eV
energy without entropy = -446.09767950 energy(sigma->0) = -446.13308248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3171023E+00 (-0.4590264E+00)
number of electron 325.9999985 magnetization
augmentation part 9.1601648 magnetization
Broyden mixing:
rms(total) = 0.72641E+00 rms(broyden)= 0.72498E+00
rms(prec ) = 0.81131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
1.5013 1.2443 0.7463 0.7463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39211.44264111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14408256
PAW double counting = 34116.26814111 -33446.94139823
entropy T*S EENTRO = -0.01762423
eigenvalues EBANDS = -2613.96013067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.46788632 eV
energy without entropy = -446.45026209 energy(sigma->0) = -446.46201157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.5264216E+00 (-0.2116465E+01)
number of electron 325.9999981 magnetization
augmentation part 9.3765757 magnetization
Broyden mixing:
rms(total) = 0.45086E+00 rms(broyden)= 0.44747E+00
rms(prec ) = 0.51857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.2983 1.0269 1.0269 0.5830 0.5830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39216.87176051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03978144
PAW double counting = 33854.83969706 -33185.43420254
entropy T*S EENTRO = -0.00745714
eigenvalues EBANDS = -2609.04205051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.99430794 eV
energy without entropy = -446.98685079 energy(sigma->0) = -446.99182222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7159041E+00 (-0.6841270E-01)
number of electron 325.9999982 magnetization
augmentation part 9.3476627 magnetization
Broyden mixing:
rms(total) = 0.34874E+00 rms(broyden)= 0.34853E+00
rms(prec ) = 0.41053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.2343 1.5129 0.9274 0.9274 0.5811 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39234.96371725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95997331
PAW double counting = 35069.40140557 -34400.09096909
entropy T*S EENTRO = 0.00438967
eigenvalues EBANDS = -2592.07117028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27840381 eV
energy without entropy = -446.28279348 energy(sigma->0) = -446.27986703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2079170E+00 (-0.5644407E-01)
number of electron 325.9999984 magnetization
augmentation part 9.2082122 magnetization
Broyden mixing:
rms(total) = 0.96257E-01 rms(broyden)= 0.93356E-01
rms(prec ) = 0.10337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.1745 1.9186 0.8526 0.8526 0.7280 0.5746 0.5746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39234.43450231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23665832
PAW double counting = 35034.35662002 -34365.07563191
entropy T*S EENTRO = -0.05680041
eigenvalues EBANDS = -2592.57851478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07048681 eV
energy without entropy = -446.01368640 energy(sigma->0) = -446.05155334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2790799E-02 (-0.1355870E-01)
number of electron 325.9999983 magnetization
augmentation part 9.2189637 magnetization
Broyden mixing:
rms(total) = 0.77367E-01 rms(broyden)= 0.77329E-01
rms(prec ) = 0.91663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.4198 2.4198 0.9022 0.9022 0.5628 0.5628 0.7025 0.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39232.95928389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18848969
PAW double counting = 34904.51627368 -34235.14856359
entropy T*S EENTRO = -0.05966457
eigenvalues EBANDS = -2594.09221318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07327761 eV
energy without entropy = -446.01361304 energy(sigma->0) = -446.05338942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6284831E-01 (-0.6363419E-01)
number of electron 325.9999984 magnetization
augmentation part 9.1340699 magnetization
Broyden mixing:
rms(total) = 0.34071E+00 rms(broyden)= 0.33947E+00
rms(prec ) = 0.39216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
2.4342 2.0108 1.0251 0.8707 0.8707 0.6494 0.6494 0.5058 0.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39228.95915014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12958421
PAW double counting = 34678.87646707 -34009.39237884
entropy T*S EENTRO = -0.05040568
eigenvalues EBANDS = -2598.22192680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13612592 eV
energy without entropy = -446.08572024 energy(sigma->0) = -446.11932402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7388906E-01 (-0.2626828E-01)
number of electron 325.9999983 magnetization
augmentation part 9.2087080 magnetization
Broyden mixing:
rms(total) = 0.59128E-01 rms(broyden)= 0.57022E-01
rms(prec ) = 0.64045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.3449 2.3449 1.0889 0.9518 0.9518 0.8077 0.6374 0.6374 0.4713 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39230.41846850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15532753
PAW double counting = 34732.42303432 -34062.91735240
entropy T*S EENTRO = -0.06785381
eigenvalues EBANDS = -2596.71860824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06223685 eV
energy without entropy = -445.99438304 energy(sigma->0) = -446.03961891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1824160E-01 (-0.1114770E-01)
number of electron 325.9999983 magnetization
augmentation part 9.2620269 magnetization
Broyden mixing:
rms(total) = 0.13499E+00 rms(broyden)= 0.13407E+00
rms(prec ) = 0.15787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.4180 2.4180 1.1897 1.0593 1.0593 0.6700 0.6700 0.7092 0.7092 0.4486
0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39229.91297198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12193279
PAW double counting = 34621.18770900 -33951.64777633
entropy T*S EENTRO = -0.04900549
eigenvalues EBANDS = -2597.26205072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08047846 eV
energy without entropy = -446.03147297 energy(sigma->0) = -446.06414329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2780873E-02 (-0.7730992E-03)
number of electron 325.9999983 magnetization
augmentation part 9.2606345 magnetization
Broyden mixing:
rms(total) = 0.12049E+00 rms(broyden)= 0.12048E+00
rms(prec ) = 0.14083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.7137 2.7137 1.2337 1.0803 1.0803 0.8117 0.8117 0.6724 0.6724 0.5824
0.4474 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39229.35478933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11594151
PAW double counting = 34569.53933561 -33900.01574045
entropy T*S EENTRO = -0.05329638
eigenvalues EBANDS = -2597.79083281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07769758 eV
energy without entropy = -446.02440121 energy(sigma->0) = -446.05993212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1420854E-03 (-0.1960823E-01)
number of electron 325.9999984 magnetization
augmentation part 9.2016317 magnetization
Broyden mixing:
rms(total) = 0.11346E+00 rms(broyden)= 0.11222E+00
rms(prec ) = 0.13040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.8485 2.3309 2.0450 0.9641 0.9641 0.7210 0.7210 0.6572 0.6572 0.7178
0.7178 0.4765 0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.69161669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12440066
PAW double counting = 34509.46622633 -33839.95463425
entropy T*S EENTRO = -0.07150151
eigenvalues EBANDS = -2599.43239847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07783967 eV
energy without entropy = -446.00633816 energy(sigma->0) = -446.05400583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3638947E-02 (-0.1623244E-02)
number of electron 325.9999983 magnetization
augmentation part 9.2140770 magnetization
Broyden mixing:
rms(total) = 0.54461E-01 rms(broyden)= 0.54447E-01
rms(prec ) = 0.62824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
3.2333 2.4285 2.0614 0.7572 0.7572 0.9034 0.9034 0.6594 0.6594 0.8182
0.8182 0.6735 0.4653 0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39228.12680707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14837067
PAW double counting = 34541.76415443 -33872.24629686
entropy T*S EENTRO = -0.07156106
eigenvalues EBANDS = -2599.02374510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07420072 eV
energy without entropy = -446.00263966 energy(sigma->0) = -446.05034704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1609728E-02 (-0.2440908E-03)
number of electron 325.9999983 magnetization
augmentation part 9.2154189 magnetization
Broyden mixing:
rms(total) = 0.51552E-01 rms(broyden)= 0.51551E-01
rms(prec ) = 0.59967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
3.3216 2.3695 2.3695 0.7793 0.7793 1.0030 1.0030 0.9891 0.6424 0.6424
0.7437 0.7437 0.6079 0.4700 0.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.89474689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15043006
PAW double counting = 34534.99832535 -33865.46663300
entropy T*S EENTRO = -0.07124703
eigenvalues EBANDS = -2599.27362320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07581045 eV
energy without entropy = -446.00456342 energy(sigma->0) = -446.05206144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.4255613E-03 (-0.1826593E-02)
number of electron 325.9999983 magnetization
augmentation part 9.2350575 magnetization
Broyden mixing:
rms(total) = 0.23825E-01 rms(broyden)= 0.23187E-01
rms(prec ) = 0.27127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
3.4768 2.4802 2.0798 2.0798 0.7707 0.7707 0.9494 0.9494 0.8923 0.8923
0.6524 0.6524 0.6259 0.6259 0.4681 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.88421926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14246904
PAW double counting = 34547.14401243 -33877.60469097
entropy T*S EENTRO = -0.06703813
eigenvalues EBANDS = -2599.28845339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07623601 eV
energy without entropy = -446.00919788 energy(sigma->0) = -446.05388997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2284370E-02 (-0.1050586E-03)
number of electron 325.9999983 magnetization
augmentation part 9.2374053 magnetization
Broyden mixing:
rms(total) = 0.31938E-01 rms(broyden)= 0.31895E-01
rms(prec ) = 0.36961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
4.2296 2.5528 2.3218 2.3218 0.7987 0.7987 0.9403 0.9403 0.9479 0.9479
0.6570 0.6570 0.6898 0.6898 0.6438 0.4688 0.4688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.66932866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14456560
PAW double counting = 34559.20010519 -33889.66708609
entropy T*S EENTRO = -0.06631533
eigenvalues EBANDS = -2599.50214535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07852038 eV
energy without entropy = -446.01220505 energy(sigma->0) = -446.05641527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1377874E-02 (-0.1371425E-02)
number of electron 325.9999983 magnetization
augmentation part 9.2185091 magnetization
Broyden mixing:
rms(total) = 0.33982E-01 rms(broyden)= 0.33689E-01
rms(prec ) = 0.39277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
5.1141 2.8886 2.3392 2.3392 0.7952 0.7952 1.0423 1.0423 0.9208 0.9208
0.6551 0.6551 0.7989 0.7989 0.6405 0.6405 0.4691 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.35700047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15831622
PAW double counting = 34575.91290501 -33906.39564919
entropy T*S EENTRO = -0.07071144
eigenvalues EBANDS = -2599.80944264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07989826 eV
energy without entropy = -446.00918681 energy(sigma->0) = -446.05632777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.9912366E-04 (-0.1032374E-03)
number of electron 325.9999983 magnetization
augmentation part 9.2208108 magnetization
Broyden mixing:
rms(total) = 0.22853E-01 rms(broyden)= 0.22852E-01
rms(prec ) = 0.26439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
5.4138 2.9475 2.4293 2.4293 0.8005 0.8005 1.0738 1.0738 0.9307 0.9307
1.0005 0.6561 0.6561 0.9184 0.6820 0.6550 0.6550 0.4691 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.29959596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15499835
PAW double counting = 34578.53171571 -33909.01340105
entropy T*S EENTRO = -0.07003439
eigenvalues EBANDS = -2599.86536429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07999738 eV
energy without entropy = -446.00996298 energy(sigma->0) = -446.05665258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3517606E-04 (-0.2258375E-04)
number of electron 325.9999983 magnetization
augmentation part 9.2234804 magnetization
Broyden mixing:
rms(total) = 0.15591E-01 rms(broyden)= 0.15582E-01
rms(prec ) = 0.18027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
5.9678 3.1891 2.3256 2.3256 1.7005 0.8040 0.8040 0.9464 0.9464 0.9966
0.9966 0.6546 0.6546 0.8358 0.8358 0.4691 0.4691 0.7779 0.6274 0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.24862813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15164822
PAW double counting = 34574.09808037 -33904.57585339
entropy T*S EENTRO = -0.06948552
eigenvalues EBANDS = -2599.91747837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08003256 eV
energy without entropy = -446.01054703 energy(sigma->0) = -446.05687071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4199269E-04 (-0.7040040E-04)
number of electron 325.9999983 magnetization
augmentation part 9.2273851 magnetization
Broyden mixing:
rms(total) = 0.19760E-02 rms(broyden)= 0.16149E-02
rms(prec ) = 0.18561E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
6.1467 3.2383 2.4454 2.2767 2.2767 0.8027 0.8027 1.0023 1.0023 0.9470
0.9470 0.6554 0.6554 0.8995 0.8995 0.4691 0.4691 0.6484 0.6484 0.7160
0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.26244844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14976381
PAW double counting = 34570.19200428 -33900.66661039
entropy T*S EENTRO = -0.06862793
eigenvalues EBANDS = -2599.90584013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08007455 eV
energy without entropy = -446.01144662 energy(sigma->0) = -446.05719857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1525898E-03 (-0.2057176E-04)
number of electron 325.9999983 magnetization
augmentation part 9.2296867 magnetization
Broyden mixing:
rms(total) = 0.62424E-02 rms(broyden)= 0.62011E-02
rms(prec ) = 0.71470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
6.8749 3.2858 2.4007 2.4007 2.2882 1.0177 1.0177 0.8037 0.8037 0.9309
0.9309 0.8815 0.8815 0.6548 0.6548 0.7231 0.7231 0.4691 0.4691 0.7428
0.6337 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.22455859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14706945
PAW double counting = 34566.57148056 -33897.04416399
entropy T*S EENTRO = -0.06821498
eigenvalues EBANDS = -2599.94352384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08022714 eV
energy without entropy = -446.01201216 energy(sigma->0) = -446.05748881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4847505E-04 (-0.1533617E-05)
number of electron 325.9999983 magnetization
augmentation part 9.2302586 magnetization
Broyden mixing:
rms(total) = 0.79069E-02 rms(broyden)= 0.79022E-02
rms(prec ) = 0.91354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
7.0918 3.1310 2.5064 2.5064 2.0800 1.1615 1.1615 0.8032 0.8032 1.0026
1.0026 0.9430 0.9430 0.6553 0.6553 0.8902 0.8902 0.4691 0.4691 0.6750
0.6750 0.6501 0.6501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.20438120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14596324
PAW double counting = 34565.78670754 -33896.25927505
entropy T*S EENTRO = -0.06813386
eigenvalues EBANDS = -2599.96284055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08027561 eV
energy without entropy = -446.01214176 energy(sigma->0) = -446.05756433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7837767E-05 (-0.3260017E-05)
number of electron 325.9999983 magnetization
augmentation part 9.2302586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24538.59981005
-Hartree energ DENC = -39227.17795974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14604469
PAW double counting = 34566.32990877 -33896.80348297
entropy T*S EENTRO = -0.06841480
eigenvalues EBANDS = -2599.98804799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08026777 eV
energy without entropy = -446.01185298 energy(sigma->0) = -446.05746284
--------------------------------------------------------------------------------------------------------
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 -89.9447 2 -89.9391 3 -89.9400 4 -89.9283 5 -90.0712
6 -90.0962 7 -89.8235 8 -90.2948 9 -89.8090 10 -90.2872
11 -89.7330 12 -89.9135 13 -89.9491 14 -89.9491 15 -90.0355
16 -90.2959 17 -90.2288 18 -89.9157 19 -90.2759 20 -89.9789
21 -90.2922 22 -89.9468 23 -89.9314 24 -89.9444 25 -89.9065
26 -89.9709 27 -90.2197 28 -89.8272 29 -90.2922 30 -89.8373
31 -90.2904 32 -89.9074 33 -89.9620 34 -89.9266 35 -89.9929
36 -90.2786 37 -90.3720 38 -89.8946 39 -90.2772 40 -89.9869
41 -90.2888 42 -89.9188 43 -76.0315 44 -76.8801 45 -77.0608
46 -77.0634 47 -76.8319 48 -76.2039 49 -77.0662 50 -77.0720
51 -76.3542 52 -76.8365 53 -77.0587 54 -77.0639 55 -76.8393
56 -76.5489 57 -77.0670 58 -77.0597 59 -40.0548 60 -40.3787
61 -40.4035 62 -39.9324 63 -39.1096 64 -40.4000 65 -40.3750
66 -39.8607 67 -40.0138 68 -40.3866 69 -40.4001 70 -39.8754
71 -40.4010 72 -40.3690 73 -37.5547 74 -67.6376 75 -80.1405
76 -79.4957 77 -80.1728 78 -79.6640 79 -77.7820 80 -79.2881
E-fermi : -0.9800 XC(G=0): -5.5238 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.0823 2.00000
3 -24.0641 2.00000
4 -23.4033 2.00000
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6 -22.0488 2.00000
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133 -3.4041 2.00000
134 -3.2915 2.00000
135 -3.2449 2.00000
136 -3.1973 2.00000
137 -2.9703 2.00000
138 -2.7054 2.00000
139 -2.6851 2.00000
140 -2.6187 2.00000
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144 -2.3785 2.00000
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149 -2.2642 2.00000
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153 -2.0332 2.00000
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158 -1.7420 2.00000
159 -1.6312 2.00004
160 -1.5334 2.00065
161 -1.1040 1.85763
162 -1.0250 1.37019
163 -0.9910 1.09315
164 -0.6528 -0.04281
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166 0.5475 -0.00000
167 0.5554 -0.00000
168 0.6134 -0.00000
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176 1.0869 -0.00000
177 1.1576 -0.00000
178 1.2760 -0.00000
179 1.5423 -0.00000
180 1.5508 -0.00000
181 1.6407 -0.00000
182 1.6496 -0.00000
183 1.9701 -0.00000
184 1.9892 -0.00000
185 2.0493 -0.00000
186 2.1273 -0.00000
187 2.1736 -0.00000
188 2.2457 -0.00000
189 2.3062 -0.00000
190 2.3482 -0.00000
191 2.3802 -0.00000
192 2.4054 -0.00000
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196 2.6836 -0.00000
197 2.7177 -0.00000
198 2.7739 -0.00000
199 2.9194 -0.00000
200 2.9693 -0.00000
201 3.0751 -0.00000
202 3.0879 -0.00000
203 3.1072 -0.00000
204 3.1340 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.0805 2.00000
3 -24.0651 2.00000
4 -23.4037 2.00000
5 -23.0456 2.00000
6 -22.0478 2.00000
7 -21.6472 2.00000
8 -21.6440 2.00000
9 -21.6138 2.00000
10 -21.6110 2.00000
11 -21.5338 2.00000
12 -21.5192 2.00000
13 -20.9572 2.00000
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15 -20.9179 2.00000
16 -20.9152 2.00000
17 -20.6798 2.00000
18 -20.6572 2.00000
19 -20.5988 2.00000
20 -20.5196 2.00000
21 -20.2901 2.00000
22 -20.0293 2.00000
23 -14.7504 2.00000
24 -11.9149 2.00000
25 -11.9126 2.00000
26 -11.2716 2.00000
27 -11.2570 2.00000
28 -11.0310 2.00000
29 -11.0246 2.00000
30 -10.9110 2.00000
31 -10.9043 2.00000
32 -10.7181 2.00000
33 -10.7010 2.00000
34 -10.5950 2.00000
35 -10.5566 2.00000
36 -10.3803 2.00000
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38 -10.3383 2.00000
39 -10.3226 2.00000
40 -9.7895 2.00000
41 -9.7674 2.00000
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43 -9.6486 2.00000
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45 -9.4911 2.00000
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50 -8.7536 2.00000
51 -8.6944 2.00000
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144 -2.8945 2.00000
145 -2.6559 2.00000
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148 -2.4183 2.00000
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152 -2.2056 2.00000
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160 -1.8609 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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 30732.00321-36506.10452 30312.63537 -0.71130 149.64226 -77.09938
Hartree 35141.84713-30119.39941 34203.61323 -19.29834 129.14528 -35.51861
E(xc) -1328.13124 -1329.73783 -1327.51633 0.22412 -0.04496 -0.39104
Local -70130.46902 62358.16977-68737.54744 20.20878 -281.77124 103.17103
n-local 887.16633 908.54538 908.83981 -1.11755 0.31299 4.81546
augment -22.09308 -21.21800 -24.30616 0.10826 -0.10374 0.92111
Kinetic 4567.23804 4546.53037 4502.38264 -0.00056 2.48421 3.68868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8819671 -18.6575916 -17.3422356 -0.5865782 -0.3351899 -0.4127481
in kB -6.0041451 -14.2125547 -13.2105727 -0.4468302 -0.2553333 -0.3144138
external PRESSURE = -11.1424242 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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-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.346E+02 -.528E+01 0.931E+00 0.463E+01 -.864E-04 0.382E-02 0.876E-04
-.203E+02 -.126E+03 0.232E+02 0.248E+02 0.133E+03 -.234E+02 -.455E+01 -.634E+01 0.153E+00 -.889E-03 -.129E-01 -.295E-02
0.386E+02 -.869E+02 0.310E+02 -.438E+02 0.880E+02 -.353E+02 0.527E+01 -.107E+01 0.426E+01 -.102E-03 -.935E-02 -.680E-03
-.415E+02 0.111E+03 -.314E+02 0.467E+02 -.112E+03 0.361E+02 -.529E+01 0.833E+00 -.471E+01 -.954E-04 0.382E-02 -.225E-03
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.531E+01 0.893E+00 0.470E+01 -.123E-03 0.354E-02 0.161E-03
0.308E+02 -.854E+02 -.305E+02 -.355E+02 0.864E+02 0.348E+02 0.468E+01 -.912E+00 -.429E+01 0.118E-02 -.911E-02 -.680E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.865E+00 -.470E+01 -.100E-03 0.354E-02 -.280E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.864E+00 0.466E+01 -.102E-03 0.383E-02 0.112E-03
0.250E+01 -.518E+02 0.139E+02 -.249E+01 0.447E+02 -.151E+02 -.207E-01 0.707E+01 0.128E+01 -.124E-02 0.230E-01 0.107E-02
-.264E+01 -.609E+03 -.184E+02 -.776E+00 0.624E+03 0.169E+02 0.342E+01 -.151E+02 0.158E+01 -.226E-02 -.839E-02 -.124E-01
-.200E+03 -.835E+03 -.520E+02 0.245E+03 0.851E+03 0.457E+02 -.448E+02 -.154E+02 0.619E+01 0.704E-01 -.415E-01 0.442E-01
0.120E+03 -.894E+03 0.328E+03 -.137E+03 0.916E+03 -.363E+03 0.179E+02 -.213E+02 0.358E+02 -.346E-01 -.367E-01 -.673E-01
0.513E+02 -.811E+03 -.321E+03 -.637E+02 0.825E+03 0.364E+03 0.124E+02 -.139E+02 -.434E+02 0.231E-01 -.449E-01 0.919E-01
0.179E+03 -.789E+03 -.378E+02 -.200E+03 0.802E+03 0.442E+02 0.206E+02 -.133E+02 -.643E+01 -.866E-01 -.767E-01 -.273E-01
0.107E+02 -.811E+03 -.254E+02 -.112E+02 0.858E+03 0.335E+02 0.503E+00 -.468E+02 -.809E+01 -.323E-02 0.846E-01 0.881E-02
-.219E+03 -.630E+03 0.209E+03 0.248E+03 0.628E+03 -.225E+03 -.287E+02 0.173E+01 0.162E+02 0.166E-01 -.111E+00 -.101E+00
-----------------------------------------------------------------------------------------------
-.892E+02 0.772E+02 0.414E+02 -.199E-12 0.148E-11 -.284E-12 0.893E+02 -.763E+02 -.413E+02 -.228E-01 -.101E+01 -.417E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51238 7.80802 0.67240 -0.001711 0.002733 0.008532
6.51848 9.76192 4.81318 -0.003269 0.009119 0.001352
0.76466 7.79827 2.08278 -0.000729 -0.002573 -0.003211
0.76678 9.71922 3.44115 0.001016 0.007801 0.002885
6.60218 13.76933 4.77945 0.006490 -0.015660 -0.001217
0.78875 13.62205 3.29012 0.002269 -0.008193 0.013255
6.48535 11.63663 0.72624 0.004710 -0.002117 -0.005532
6.48491 5.83412 4.79347 0.002217 -0.003680 -0.001661
0.76083 11.61879 2.07711 0.007294 0.002563 0.004700
0.73512 5.81320 3.39743 0.002564 -0.001443 -0.004853
2.66817 16.57923 5.61692 0.009161 0.011615 0.012323
6.51952 7.81465 6.12584 0.000780 -0.007038 -0.001637
6.51022 9.75430 10.17510 -0.003792 0.002684 0.006698
0.76798 7.85493 7.53460 0.001617 0.012009 -0.008924
0.77474 9.85190 8.81489 -0.000857 -0.006470 0.001405
6.54024 13.62449 10.30744 -0.001944 0.003152 0.009390
0.80821 13.77165 8.88460 -0.006047 0.014381 -0.004348
6.52857 11.76680 6.06473 -0.008158 0.004307 0.011095
6.48464 5.81461 10.21340 0.004615 -0.002912 0.000843
0.78097 11.82946 7.47630 0.005788 0.005557 -0.010213
0.73928 5.84823 8.83117 0.003574 -0.006124 -0.002271
2.68225 7.80943 0.67456 0.002935 0.001997 0.007187
2.68755 9.74072 4.80387 0.004586 0.011348 -0.008205
4.59819 7.81655 2.08409 0.003517 -0.000175 -0.005342
4.60660 9.74138 3.44413 0.000298 0.004733 0.002070
2.66683 13.68293 4.73631 -0.009048 -0.009578 -0.001858
4.64552 13.79490 3.41696 -0.001731 -0.002666 0.009606
2.72512 11.62899 0.75583 0.002292 -0.000967 0.012896
2.64886 5.82238 4.79205 0.003191 0.001496 0.003966
4.61920 11.71904 2.19137 0.002013 -0.007419 -0.007063
4.56714 5.83066 3.40143 0.006510 -0.003642 -0.001900
2.67630 7.80001 6.12223 0.000781 -0.003757 -0.000192
2.69890 9.75899 10.18327 -0.009032 -0.006765 0.000080
4.59646 7.82744 7.51638 0.002214 -0.000200 -0.000470
4.60347 9.80790 8.79660 -0.004330 0.015955 0.005042
2.72548 13.60937 10.34249 -0.005217 0.001381 0.008174
4.60941 13.73244 8.85786 0.015639 -0.003224 -0.000551
2.69550 11.72757 6.06808 0.004942 0.000931 0.004946
2.65502 5.81603 10.21580 0.008972 -0.005701 0.002620
4.61211 11.78583 7.47720 0.004101 -0.006260 0.001737
4.56926 5.83369 8.82717 0.000473 -0.002920 -0.001686
4.52060 16.80634 8.02715 -0.029832 0.014282 -0.037374
2.37672 14.89407 5.78068 0.006920 0.017310 0.002093
0.86890 14.93495 2.24984 -0.003501 -0.002031 0.003384
2.56784 4.51284 5.85195 -0.001243 -0.007452 0.001513
0.64975 4.50159 2.34016 0.000178 -0.003419 -0.002990
2.79001 14.93855 0.50765 -0.004690 -0.002158 -0.001033
0.84175 15.32455 8.48508 0.000161 -0.011593 0.014600
2.56866 4.51224 0.44458 -0.001977 -0.005560 0.002989
0.65432 4.57043 7.73413 -0.000884 0.003828 -0.006399
6.73997 14.95062 5.89752 -0.013638 -0.005116 0.001395
4.74357 14.98206 2.24597 0.002075 0.013793 -0.009535
6.39687 4.52848 5.85793 0.002416 -0.002744 -0.000399
4.48521 4.52207 2.33997 0.002116 -0.000374 -0.001110
6.60593 14.95555 0.47093 -0.003399 0.004341 -0.001282
4.56940 15.13595 8.05067 0.002929 0.001751 -0.004978
6.39964 4.51102 0.44238 0.000030 -0.002892 0.001269
4.48296 4.54810 7.73961 0.000314 -0.005289 -0.004282
0.10248 15.06059 1.60285 -0.002294 0.004586 -0.001425
7.15647 4.44543 6.51032 0.002088 0.002417 0.001033
1.40803 4.41160 1.68846 0.003075 -0.000874 0.000147
2.02172 15.05386 1.16251 0.002117 0.003029 0.000295
0.92341 15.88661 7.64457 0.000299 0.000054 -0.011574
7.15810 4.41759 1.09371 0.002482 -0.002024 -0.000820
1.41672 4.47038 7.08657 0.001177 -0.000126 0.002885
7.32914 15.74293 5.84956 0.010321 0.018667 -0.004339
3.95436 15.10287 1.62756 -0.002544 0.000445 0.006746
3.32557 4.42796 6.50573 0.004488 0.001262 -0.000830
5.24394 4.42877 1.68910 0.000347 0.000036 -0.001447
5.85003 15.05757 1.14821 -0.001064 0.001214 0.001422
3.32729 4.42277 1.09618 0.000204 0.002118 0.000553
5.24384 4.45771 7.08897 0.001931 -0.002598 0.000431
3.36742 19.09608 7.00909 -0.009566 -0.002659 -0.003541
3.47559 17.41723 6.87084 0.005349 -0.023164 0.011824
6.03235 17.27567 7.82682 -0.007322 -0.000878 -0.006619
2.00809 17.29088 4.32658 0.003512 -0.006856 -0.007500
4.11392 17.22324 9.51733 -0.005333 0.006160 0.009756
1.07675 16.76095 6.43686 -0.001236 -0.002717 -0.004313
3.36114 20.05583 7.17715 -0.011443 -0.003825 -0.012435
4.11050 16.23259 4.75359 -0.013260 -0.005223 0.002224
-----------------------------------------------------------------------------------
total drift: 0.050740 -0.072437 0.087930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -446.0802677749 eV
energy without entropy= -446.0118529764 energy(sigma->0) = -446.05746284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.924 0.057 1.705
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.705 0.916 0.173 1.794
6 0.714 0.918 0.153 1.785
7 0.727 0.937 0.059 1.723
8 0.707 0.914 0.148 1.768
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.770
11 0.600 0.891 0.448 1.939
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.920 0.056 1.702
15 0.723 0.915 0.059 1.698
16 0.721 0.897 0.153 1.771
17 0.710 0.902 0.186 1.798
18 0.728 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.770
22 0.725 0.924 0.057 1.705
23 0.723 0.932 0.062 1.718
24 0.725 0.923 0.057 1.705
25 0.723 0.933 0.063 1.719
26 0.710 0.923 0.179 1.812
27 0.714 0.887 0.154 1.754
28 0.727 0.937 0.059 1.722
29 0.707 0.915 0.148 1.770
30 0.730 0.920 0.056 1.706
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.924 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.720 0.900 0.154 1.774
37 0.708 0.898 0.177 1.784
38 0.727 0.923 0.056 1.707
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.630 0.952 0.482 2.064
43 1.249 2.940 0.007 4.196
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.243 2.949 0.008 4.200
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.200
52 1.246 2.945 0.009 4.199
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.134 0.006 0.000 0.140
63 0.129 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.133 0.006 0.000 0.139
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.140
74 1.004 2.097 0.006 3.107
75 1.475 3.749 0.006 5.229
76 1.473 3.752 0.005 5.231
77 1.474 3.749 0.006 5.229
78 1.472 3.740 0.003 5.215
79 1.471 3.744 0.007 5.222
80 1.474 3.735 0.004 5.213
--------------------------------------------------
tot 61.82 110.30 5.03 177.15
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 176.628
User time (sec): 175.104
System time (sec): 1.523
Elapsed time (sec): 176.972
Maximum memory used (kb): 1576640.
Average memory used (kb): N/A
Minor page faults: 174078
Major page faults: 0
Voluntary context switches: 2851