./iterations/neb0_image09_iter70_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 23:51:31
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 23 2.35 2 2.35 3 2.36
5 0.862 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.39
6 0.105 0.538 0.305- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.850 0.459 0.066- 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 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.660 0.518- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.197- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 40 2.38 26 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.342 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.01 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.625 0.700- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.947 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.754 0.656- 79 0.99
74 0.439 0.689 0.648- 42 1.68 11 1.73
75 0.782 0.682 0.718- 42 1.60
76 0.265 0.684 0.394- 11 1.62
77 0.548 0.679 0.886- 42 1.60
78 0.140 0.661 0.584- 11 1.79
79 0.437 0.793 0.659- 73 0.99
80 0.554 0.660 0.452- 11 1.70
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)
0.849716800 0.307893970 0.062678520
0.850135170 0.385250650 0.444551750
0.099662460 0.307609300 0.192813500
0.100016900 0.383586310 0.318307170
0.861583690 0.542347370 0.439310500
0.105210540 0.537984740 0.304686950
0.849540090 0.458867270 0.065636220
0.845880190 0.229868460 0.442300930
0.100151340 0.458647180 0.192973750
0.095715830 0.229124000 0.313737410
0.353883650 0.659531060 0.517501660
0.850102280 0.308117550 0.565189350
0.850235320 0.384434020 0.938258630
0.100114560 0.309551440 0.694404830
0.100819770 0.388266130 0.812184810
0.851951240 0.537822410 0.951197670
0.103506880 0.543669230 0.820906780
0.851229250 0.464298610 0.560812050
0.846072060 0.229199760 0.942596090
0.101328860 0.466955500 0.690743080
0.096330070 0.230447090 0.814884970
0.349524600 0.307827760 0.062733510
0.350099040 0.385405450 0.444264530
0.599540320 0.308061290 0.192722670
0.600263680 0.384040460 0.318498010
0.354196010 0.541399430 0.435497160
0.609459880 0.541140060 0.310111300
0.353372960 0.458616490 0.068435460
0.345604590 0.229875790 0.442107680
0.603439520 0.460474330 0.197441650
0.595792260 0.229533060 0.313874480
0.349227050 0.308208240 0.564486180
0.350576620 0.384573800 0.939404130
0.599261200 0.308723150 0.693530890
0.599974400 0.386870700 0.812220040
0.353451130 0.536946380 0.953851190
0.599998480 0.541694200 0.819386070
0.351363570 0.464276810 0.560744730
0.346243570 0.229164540 0.942761390
0.600945210 0.465141150 0.691095980
0.595992550 0.229932880 0.814604550
0.587043620 0.663064330 0.746046670
0.341564500 0.592314320 0.524172830
0.112690170 0.589646710 0.208354550
0.334858100 0.178392710 0.540545680
0.084643730 0.177409600 0.215959250
0.363924390 0.589198150 0.047211890
0.111417460 0.604403690 0.778833260
0.334849720 0.177675130 0.041104180
0.084963680 0.179872180 0.713969890
0.875366200 0.590602140 0.538860160
0.617499480 0.591101400 0.209366120
0.834685790 0.178401590 0.540787570
0.585013120 0.177879470 0.215870770
0.861153620 0.590096490 0.044700730
0.591899890 0.597231230 0.745029070
0.834890090 0.177669620 0.040860820
0.584907640 0.179087920 0.714416290
0.011998190 0.594170080 0.148951860
0.933812110 0.175203950 0.601054400
0.183636910 0.173828220 0.155828440
0.263253150 0.594249150 0.106797600
0.114394560 0.625489920 0.700055480
0.933899860 0.173984560 0.100950510
0.184531200 0.176000600 0.654245580
0.946835370 0.622743730 0.528682260
0.514700870 0.595667010 0.151985410
0.434061110 0.174817270 0.600565090
0.683995460 0.174292240 0.155713130
0.761639580 0.594756590 0.105941650
0.433888190 0.174131610 0.101221600
0.684226830 0.175480170 0.654397830
0.432790990 0.754067840 0.656209640
0.439343360 0.688620570 0.648245520
0.781832280 0.681722610 0.717840390
0.265197480 0.683878360 0.394348750
0.547836530 0.678572570 0.886434770
0.139730720 0.660650750 0.584361390
0.437096560 0.793138910 0.659356990
0.554456500 0.659542880 0.451525140
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)
0.84971680 0.30789397 0.06267852
0.85013517 0.38525065 0.44455175
0.09966246 0.30760930 0.19281350
0.10001690 0.38358631 0.31830717
0.86158369 0.54234737 0.43931050
0.10521054 0.53798474 0.30468695
0.84954009 0.45886727 0.06563622
0.84588019 0.22986846 0.44230093
0.10015134 0.45864718 0.19297375
0.09571583 0.22912400 0.31373741
0.35388365 0.65953106 0.51750166
0.85010228 0.30811755 0.56518935
0.85023532 0.38443402 0.93825863
0.10011456 0.30955144 0.69440483
0.10081977 0.38826613 0.81218481
0.85195124 0.53782241 0.95119767
0.10350688 0.54366923 0.82090678
0.85122925 0.46429861 0.56081205
0.84607206 0.22919976 0.94259609
0.10132886 0.46695550 0.69074308
0.09633007 0.23044709 0.81488497
0.34952460 0.30782776 0.06273351
0.35009904 0.38540545 0.44426453
0.59954032 0.30806129 0.19272267
0.60026368 0.38404046 0.31849801
0.35419601 0.54139943 0.43549716
0.60945988 0.54114006 0.31011130
0.35337296 0.45861649 0.06843546
0.34560459 0.22987579 0.44210768
0.60343952 0.46047433 0.19744165
0.59579226 0.22953306 0.31387448
0.34922705 0.30820824 0.56448618
0.35057662 0.38457380 0.93940413
0.59926120 0.30872315 0.69353089
0.59997440 0.38687070 0.81222004
0.35345113 0.53694638 0.95385119
0.59999848 0.54169420 0.81938607
0.35136357 0.46427681 0.56074473
0.34624357 0.22916454 0.94276139
0.60094521 0.46514115 0.69109598
0.59599255 0.22993288 0.81460455
0.58704362 0.66306433 0.74604667
0.34156450 0.59231432 0.52417283
0.11269017 0.58964671 0.20835455
0.33485810 0.17839271 0.54054568
0.08464373 0.17740960 0.21595925
0.36392439 0.58919815 0.04721189
0.11141746 0.60440369 0.77883326
0.33484972 0.17767513 0.04110418
0.08496368 0.17987218 0.71396989
0.87536620 0.59060214 0.53886016
0.61749948 0.59110140 0.20936612
0.83468579 0.17840159 0.54078757
0.58501312 0.17787947 0.21587077
0.86115362 0.59009649 0.04470073
0.59189989 0.59723123 0.74502907
0.83489009 0.17766962 0.04086082
0.58490764 0.17908792 0.71441629
0.01199819 0.59417008 0.14895186
0.93381211 0.17520395 0.60105440
0.18363691 0.17382822 0.15582844
0.26325315 0.59424915 0.10679760
0.11439456 0.62548992 0.70005548
0.93389986 0.17398456 0.10095051
0.18453120 0.17600060 0.65424558
0.94683537 0.62274373 0.52868226
0.51470087 0.59566701 0.15198541
0.43406111 0.17481727 0.60056509
0.68399546 0.17429224 0.15571313
0.76163958 0.59475659 0.10594165
0.43388819 0.17413161 0.10122160
0.68422683 0.17548017 0.65439783
0.43279099 0.75406784 0.65620964
0.43934336 0.68862057 0.64824552
0.78183228 0.68172261 0.71784039
0.26519748 0.68387836 0.39434875
0.54783653 0.67857257 0.88643477
0.13973072 0.66065075 0.58436139
0.43709656 0.79313891 0.65935699
0.55445650 0.65954288 0.45152514
position of ions in cartesian coordinates (Angst):
6.51146481 7.79778426 0.67926342
6.51467082 9.75693501 4.81772290
0.76372340 7.79057465 2.08957003
0.76643951 9.71478360 3.44957756
6.60240197 13.73559796 4.76092211
0.80623889 13.62510912 3.30197170
6.51011066 11.62136425 0.71131678
6.48206448 5.82169459 4.79333018
0.76746973 11.61579021 2.09130670
0.73347998 5.80284025 3.40005388
2.71184580 16.70341553 5.60830004
6.51441878 7.80344669 6.12510394
6.51543828 9.73625288 10.16815272
0.76718788 7.83976168 7.52544569
0.77259198 9.83330566 8.80185795
6.52858755 13.62099792 10.30837646
0.79318357 13.76907565 8.89638021
6.52305487 11.75891946 6.07766600
6.48353480 5.80475896 10.21515890
0.77649319 11.82620838 7.48576235
0.73818696 5.83634909 8.83112029
2.67844196 7.79610742 0.67985936
2.68284395 9.76085551 4.81461022
4.59433743 7.80202184 2.08858568
4.59988061 9.72628550 3.45164574
2.71423944 13.71159024 4.71959595
4.67035201 13.70502139 3.36075679
2.70793233 11.61501295 0.74165287
2.64840253 5.82188023 4.79123588
4.62421739 11.66206498 2.13972650
4.56561567 5.81320018 3.40153935
2.67616181 7.80574353 6.11748350
2.68650370 9.73979297 10.18056680
4.59219850 7.81878424 7.51597457
4.59766382 9.79796472 8.80223975
2.70853135 13.59881141 10.33713335
4.59784835 13.71905565 8.87989988
2.69253417 11.75836735 6.07693643
2.65329910 5.80386697 10.21695030
4.60510324 11.78025779 7.48958682
4.56715051 5.82332611 8.82808131
4.49857396 16.79289983 8.08510173
2.61744292 15.00107093 5.68059724
0.86355604 14.93351051 2.25799243
2.56605111 4.51800945 5.85803408
0.64863337 4.49311101 2.34040654
2.78878899 14.92215019 0.51164753
0.85380314 15.30724873 8.44041854
2.56598689 4.49983588 0.44545669
0.65108518 4.55547881 7.73747733
6.70801873 14.95770792 5.83976766
4.73196027 14.97035228 2.26895508
6.39628068 4.51823435 5.86065550
4.48301404 4.50501103 2.33944766
6.59910631 14.94490173 0.48443343
4.53578805 15.12559758 8.07407374
6.39784625 4.49969633 0.44281933
4.48220574 4.53561648 7.74231508
0.09194333 15.04807028 1.61423003
7.15589558 4.43725028 6.51378281
1.40722801 4.40240827 1.68875332
2.01733521 15.05007282 1.15739336
0.87661695 15.84128281 7.58668325
7.15656802 4.40636776 1.09402692
1.41408104 4.45742640 7.09022945
7.25569412 15.77173225 5.72946711
3.94420424 15.08598183 1.64710540
3.32625369 4.42745714 6.50848003
5.24152561 4.41416013 1.68750368
5.83652027 15.06292435 1.14811721
3.32492859 4.41009198 1.09696480
5.24329862 4.44424588 7.09187943
3.31652064 19.09767293 7.11151448
3.36673210 17.44014228 7.02520524
5.99125894 17.26544317 7.77942294
2.03223481 17.32004012 4.27365993
4.19812611 17.18566462 9.60652408
1.07077048 16.73177302 6.33287632
3.34951465 20.08719466 7.14562313
4.24885561 16.70371489 4.89329534
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096436E+04 (-0.1161079E+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 = 24065.44074127
-Hartree energ DENC = -38240.30192297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20959440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00480770
eigenvalues EBANDS = -539.00473867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.43583462 eV
energy without entropy = 2096.43102693 energy(sigma->0) = 2096.43423206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2235957E+04 (-0.2143659E+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 = 24065.44074127
-Hartree energ DENC = -38240.30192297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20959440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02053689
eigenvalues EBANDS = -2774.97752171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.52121923 eV
energy without entropy = -139.54175612 energy(sigma->0) = -139.52806486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3264287E+03 (-0.3229014E+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 = 24065.44074127
-Hartree energ DENC = -38240.30192297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20959440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01461364
eigenvalues EBANDS = -3101.37102876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.94987681 eV
energy without entropy = -465.93526317 energy(sigma->0) = -465.94500560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1326094E+02 (-0.1320321E+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 = 24065.44074127
-Hartree energ DENC = -38240.30192297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20959440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01619325
eigenvalues EBANDS = -3114.63039098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21081864 eV
energy without entropy = -479.19462539 energy(sigma->0) = -479.20542089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4910709E+00 (-0.4907967E+00)
number of electron 325.9999883 magnetization
augmentation part 12.2018049 magnetization
Broyden mixing:
rms(total) = 0.42727E+01 rms(broyden)= 0.42694E+01
rms(prec ) = 0.44553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38240.30192297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20959440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01628590
eigenvalues EBANDS = -3115.12136920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.70188951 eV
energy without entropy = -479.68560361 energy(sigma->0) = -479.69646087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3266293E+02 (-0.1430782E+02)
number of electron 325.9999895 magnetization
augmentation part 9.4416537 magnetization
Broyden mixing:
rms(total) = 0.27130E+01 rms(broyden)= 0.27111E+01
rms(prec ) = 0.27747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38645.42769350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42933320
PAW double counting = 19903.18327532 -19234.19230510
entropy T*S EENTRO = 0.01825739
eigenvalues EBANDS = -2697.37244003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.03895725 eV
energy without entropy = -447.05721464 energy(sigma->0) = -447.04504305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2154280E+01 (-0.7797726E+01)
number of electron 325.9999911 magnetization
augmentation part 9.1000194 magnetization
Broyden mixing:
rms(total) = 0.13690E+01 rms(broyden)= 0.13672E+01
rms(prec ) = 0.14359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
1.1965 0.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38701.24646989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43440930
PAW double counting = 26877.20104241 -26208.23882380
entropy T*S EENTRO = -0.01547059
eigenvalues EBANDS = -2647.65054041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.19323750 eV
energy without entropy = -449.17776691 energy(sigma->0) = -449.18808063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.3037956E+01 (-0.8200435E+00)
number of electron 325.9999902 magnetization
augmentation part 9.1269597 magnetization
Broyden mixing:
rms(total) = 0.78030E+00 rms(broyden)= 0.77905E+00
rms(prec ) = 0.81738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
1.5523 1.1104 0.5681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38709.20773862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97718381
PAW double counting = 30811.07039762 -30141.68453246
entropy T*S EENTRO = -0.04257189
eigenvalues EBANDS = -2639.59063589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15528195 eV
energy without entropy = -446.11271007 energy(sigma->0) = -446.14109132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4550634E+00 (-0.9170996E+00)
number of electron 325.9999908 magnetization
augmentation part 9.4031910 magnetization
Broyden mixing:
rms(total) = 0.43649E+00 rms(broyden)= 0.43424E+00
rms(prec ) = 0.50813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.1506 0.9637 0.9637 0.4856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38731.03534155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99707108
PAW double counting = 33401.75801579 -32732.31303875
entropy T*S EENTRO = -0.00984079
eigenvalues EBANDS = -2620.32982660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61034535 eV
energy without entropy = -446.60050456 energy(sigma->0) = -446.60706509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.4598296E+00 (-0.4977370E-01)
number of electron 325.9999899 magnetization
augmentation part 9.1468173 magnetization
Broyden mixing:
rms(total) = 0.52290E+00 rms(broyden)= 0.52024E+00
rms(prec ) = 0.58607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.1725 1.0959 1.0959 0.7744 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.70194208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46777274
PAW double counting = 34925.84915318 -34256.64442012
entropy T*S EENTRO = -0.02768318
eigenvalues EBANDS = -2599.41601181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15051580 eV
energy without entropy = -446.12283262 energy(sigma->0) = -446.14128807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1269739E+00 (-0.5061744E+00)
number of electron 325.9999909 magnetization
augmentation part 9.3131307 magnetization
Broyden mixing:
rms(total) = 0.40433E+00 rms(broyden)= 0.40097E+00
rms(prec ) = 0.46868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
2.3424 1.4011 0.9426 0.9426 0.6577 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38758.97791213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74425300
PAW double counting = 34884.14210061 -34214.84914530
entropy T*S EENTRO = -0.00157409
eigenvalues EBANDS = -2594.65782723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27748967 eV
energy without entropy = -446.27591557 energy(sigma->0) = -446.27696497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2899306E+00 (-0.7569333E-01)
number of electron 325.9999903 magnetization
augmentation part 9.1708201 magnetization
Broyden mixing:
rms(total) = 0.17762E+00 rms(broyden)= 0.17501E+00
rms(prec ) = 0.19722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.3085 2.3085 0.9867 0.9867 0.9352 0.6091 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38758.46610857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06404840
PAW double counting = 34991.81717603 -34322.46816954
entropy T*S EENTRO = -0.07061093
eigenvalues EBANDS = -2595.18650991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98755904 eV
energy without entropy = -445.91694811 energy(sigma->0) = -445.96402206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1174511E-01 (-0.4684373E-01)
number of electron 325.9999907 magnetization
augmentation part 9.2744172 magnetization
Broyden mixing:
rms(total) = 0.17365E+00 rms(broyden)= 0.17262E+00
rms(prec ) = 0.20458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.3982 2.3982 0.9612 0.9612 0.8917 0.7690 0.5235 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38754.76141895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86211816
PAW double counting = 34714.22909916 -34044.73853672
entropy T*S EENTRO = -0.06171856
eigenvalues EBANDS = -2598.85146271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99930415 eV
energy without entropy = -445.93758558 energy(sigma->0) = -445.97873129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2036605E-01 (-0.4724221E-02)
number of electron 325.9999905 magnetization
augmentation part 9.2439646 magnetization
Broyden mixing:
rms(total) = 0.33730E-01 rms(broyden)= 0.32783E-01
rms(prec ) = 0.39986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.3986 2.3986 1.1777 0.9539 0.9539 0.7339 0.7339 0.4830 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38754.55993652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92754679
PAW double counting = 34678.18269140 -34008.68328920
entropy T*S EENTRO = -0.07836288
eigenvalues EBANDS = -2599.09020317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97893809 eV
energy without entropy = -445.90057521 energy(sigma->0) = -445.95281713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3240379E-02 (-0.1939029E-02)
number of electron 325.9999904 magnetization
augmentation part 9.2205730 magnetization
Broyden mixing:
rms(total) = 0.42304E-01 rms(broyden)= 0.41814E-01
rms(prec ) = 0.48154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.7901 2.4521 1.3471 0.9201 0.9201 0.8787 0.8787 0.6339 0.5346 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38755.32334364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01947607
PAW double counting = 34691.77752362 -34022.29264796
entropy T*S EENTRO = -0.07958968
eigenvalues EBANDS = -2598.40621236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98217847 eV
energy without entropy = -445.90258880 energy(sigma->0) = -445.95564858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1547593E-02 (-0.4526100E-03)
number of electron 325.9999905 magnetization
augmentation part 9.2285034 magnetization
Broyden mixing:
rms(total) = 0.86761E-02 rms(broyden)= 0.85718E-02
rms(prec ) = 0.11899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
2.7415 2.4923 1.7861 0.8992 0.8992 1.0114 1.0114 0.6957 0.6957 0.5317
0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38754.73657195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02195915
PAW double counting = 34643.06678389 -33973.55847811
entropy T*S EENTRO = -0.07988376
eigenvalues EBANDS = -2599.02015078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98372607 eV
energy without entropy = -445.90384231 energy(sigma->0) = -445.95709815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2275593E-02 (-0.2139501E-03)
number of electron 325.9999905 magnetization
augmentation part 9.2345358 magnetization
Broyden mixing:
rms(total) = 0.20052E-01 rms(broyden)= 0.19964E-01
rms(prec ) = 0.24171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
3.2503 2.2704 2.2704 0.9195 0.9195 0.9847 0.9847 0.9272 0.7010 0.7010
0.5323 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38754.61273383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03221586
PAW double counting = 34632.97048190 -33963.46631763
entropy T*S EENTRO = -0.07913540
eigenvalues EBANDS = -2599.15312803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98600166 eV
energy without entropy = -445.90686626 energy(sigma->0) = -445.95962319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3888169E-02 (-0.9258561E-03)
number of electron 325.9999904 magnetization
augmentation part 9.2158875 magnetization
Broyden mixing:
rms(total) = 0.48467E-01 rms(broyden)= 0.48233E-01
rms(prec ) = 0.55814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
3.3387 2.5756 2.5756 1.3270 0.9103 0.9103 0.9708 0.9708 0.8334 0.3163
0.6434 0.6434 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38754.10007705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05040130
PAW double counting = 34633.87555491 -33964.37410203
entropy T*S EENTRO = -0.07953274
eigenvalues EBANDS = -2599.68474969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98988983 eV
energy without entropy = -445.91035709 energy(sigma->0) = -445.96337892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7035698E-03 (-0.3969393E-03)
number of electron 325.9999905 magnetization
augmentation part 9.2318387 magnetization
Broyden mixing:
rms(total) = 0.87831E-02 rms(broyden)= 0.81511E-02
rms(prec ) = 0.98196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
3.4694 2.5683 2.5683 1.5357 0.9032 0.9032 0.9454 0.9454 0.8214 0.8214
0.3163 0.6258 0.6258 0.5216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.73461045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02861774
PAW double counting = 34630.04658755 -33960.54150171
entropy T*S EENTRO = -0.07943154
eigenvalues EBANDS = -2600.03287045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99059340 eV
energy without entropy = -445.91116186 energy(sigma->0) = -445.96411622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1103885E-02 (-0.7982090E-04)
number of electron 325.9999904 magnetization
augmentation part 9.2282914 magnetization
Broyden mixing:
rms(total) = 0.91761E-02 rms(broyden)= 0.91526E-02
rms(prec ) = 0.10603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
3.8328 2.6472 2.4359 1.4408 0.9566 0.9566 0.9604 0.9604 0.9970 0.9970
0.3163 0.6435 0.6435 0.5421 0.4939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.54055586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02960454
PAW double counting = 34630.21352872 -33960.70875074
entropy T*S EENTRO = -0.07978669
eigenvalues EBANDS = -2600.22835273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99169728 eV
energy without entropy = -445.91191060 energy(sigma->0) = -445.96510172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.9016797E-03 (-0.7887462E-04)
number of electron 325.9999905 magnetization
augmentation part 9.2321260 magnetization
Broyden mixing:
rms(total) = 0.91401E-02 rms(broyden)= 0.90649E-02
rms(prec ) = 0.10487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
4.9572 2.8347 2.3852 1.9825 1.2351 0.9001 0.9001 0.3163 0.8591 0.8591
0.9610 0.8231 0.8231 0.6138 0.6138 0.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.46900024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03031169
PAW double counting = 34630.93281766 -33961.42816513
entropy T*S EENTRO = -0.07950854
eigenvalues EBANDS = -2600.30166988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99259896 eV
energy without entropy = -445.91309042 energy(sigma->0) = -445.96609612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5583326E-03 (-0.1128538E-04)
number of electron 325.9999905 magnetization
augmentation part 9.2318595 magnetization
Broyden mixing:
rms(total) = 0.73634E-02 rms(broyden)= 0.73629E-02
rms(prec ) = 0.84116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
5.8500 2.8322 2.3096 2.3096 1.5037 0.9655 0.9655 0.8925 0.8925 0.9406
0.9406 0.3163 0.7025 0.7025 0.6024 0.6024 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.32119493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02876973
PAW double counting = 34634.40303707 -33964.89859291
entropy T*S EENTRO = -0.07957228
eigenvalues EBANDS = -2600.44821945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99315730 eV
energy without entropy = -445.91358501 energy(sigma->0) = -445.96663320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1935086E-03 (-0.5125535E-05)
number of electron 325.9999905 magnetization
augmentation part 9.2314395 magnetization
Broyden mixing:
rms(total) = 0.59074E-02 rms(broyden)= 0.59068E-02
rms(prec ) = 0.67874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
6.0676 2.8461 2.4850 2.2863 1.4406 1.0323 1.0323 0.8965 0.8965 0.9352
0.9352 0.8944 0.3163 0.7205 0.7205 0.6061 0.6061 0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.27806115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02877205
PAW double counting = 34635.03706554 -33965.53379354
entropy T*S EENTRO = -0.07958852
eigenvalues EBANDS = -2600.49036067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99335080 eV
energy without entropy = -445.91376229 energy(sigma->0) = -445.96682130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1605781E-03 (-0.3640707E-04)
number of electron 325.9999904 magnetization
augmentation part 9.2278908 magnetization
Broyden mixing:
rms(total) = 0.85233E-02 rms(broyden)= 0.84553E-02
rms(prec ) = 0.98426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
6.8142 2.9230 2.4735 2.4735 1.3787 1.0249 1.0249 1.0459 1.0459 0.9351
0.9351 0.8428 0.8428 0.3163 0.7259 0.7259 0.5116 0.6287 0.6287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.21988849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02963848
PAW double counting = 34636.76579099 -33967.26238551
entropy T*S EENTRO = -0.07982416
eigenvalues EBANDS = -2600.54945817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99351138 eV
energy without entropy = -445.91368722 energy(sigma->0) = -445.96690333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.5350370E-04 (-0.1280127E-04)
number of electron 325.9999905 magnetization
augmentation part 9.2302467 magnetization
Broyden mixing:
rms(total) = 0.81321E-03 rms(broyden)= 0.66456E-03
rms(prec ) = 0.75928E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
6.9662 3.0042 2.6908 2.3993 1.4816 1.4816 1.0181 1.0181 0.8871 0.8871
0.9128 0.9128 0.8806 0.8806 0.3163 0.7247 0.7247 0.6204 0.6204 0.5113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.21430059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02807773
PAW double counting = 34635.96324271 -33966.45928491
entropy T*S EENTRO = -0.07968331
eigenvalues EBANDS = -2600.55423199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99356489 eV
energy without entropy = -445.91388157 energy(sigma->0) = -445.96700378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7535858E-04 (-0.1519125E-05)
number of electron 325.9999905 magnetization
augmentation part 9.2296167 magnetization
Broyden mixing:
rms(total) = 0.17046E-02 rms(broyden)= 0.17031E-02
rms(prec ) = 0.19814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
7.2890 3.4342 2.5073 2.2372 2.2372 1.3818 1.0954 1.0954 0.9480 0.9480
0.9627 0.9627 0.8817 0.8817 0.3163 0.7458 0.7458 0.6831 0.6326 0.6326
0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.21669556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02959850
PAW double counting = 34636.52658897 -33967.02301564
entropy T*S EENTRO = -0.07972414
eigenvalues EBANDS = -2600.55300785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99364024 eV
energy without entropy = -445.91391610 energy(sigma->0) = -445.96706553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3818876E-04 (-0.6007206E-06)
number of electron 325.9999905 magnetization
augmentation part 9.2297761 magnetization
Broyden mixing:
rms(total) = 0.58413E-03 rms(broyden)= 0.57913E-03
rms(prec ) = 0.66600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
7.4276 3.6876 2.6506 2.6506 2.1332 1.8181 1.1019 1.1019 1.0289 1.0289
0.9127 0.9127 0.3163 0.8989 0.8989 0.8208 0.8208 0.6934 0.6934 0.6204
0.6204 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.21323591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02957979
PAW double counting = 34636.65299795 -33967.14968808
entropy T*S EENTRO = -0.07969291
eigenvalues EBANDS = -2600.55625475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99367843 eV
energy without entropy = -445.91398552 energy(sigma->0) = -445.96711413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2396898E-04 (-0.2914899E-06)
number of electron 325.9999905 magnetization
augmentation part 9.2299028 magnetization
Broyden mixing:
rms(total) = 0.33792E-03 rms(broyden)= 0.33620E-03
rms(prec ) = 0.38077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
7.5555 3.9463 2.7045 2.5861 1.9065 1.9065 1.1063 1.1063 1.0030 1.0030
0.9456 0.9456 0.3163 0.9492 0.9492 0.8090 0.8090 0.7833 0.5111 0.6672
0.6672 0.6257 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.19221560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02889627
PAW double counting = 34635.67867716 -33966.17513428
entropy T*S EENTRO = -0.07969546
eigenvalues EBANDS = -2600.57684597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99370240 eV
energy without entropy = -445.91400694 energy(sigma->0) = -445.96713725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3270732E-05 (-0.7130212E-07)
number of electron 325.9999905 magnetization
augmentation part 9.2299028 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24065.44074127
-Hartree energ DENC = -38753.18808070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02875746
PAW double counting = 34635.61511785 -33966.11155487
entropy T*S EENTRO = -0.07969228
eigenvalues EBANDS = -2600.58086861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99370567 eV
energy without entropy = -445.91401339 energy(sigma->0) = -445.96714158
--------------------------------------------------------------------------------------------------------
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 -89.9509 2 -89.9557 3 -89.9442 4 -89.9382 5 -90.0937
6 -90.1246 7 -89.8318 8 -90.2929 9 -89.8252 10 -90.2836
11 -89.7447 12 -89.9130 13 -89.9514 14 -89.9404 15 -90.0306
16 -90.2567 17 -90.1898 18 -89.9364 19 -90.2784 20 -89.9896
21 -90.2936 22 -89.9476 23 -89.9618 24 -89.9493 25 -89.9277
26 -90.0225 27 -90.1811 28 -89.8219 29 -90.2931 30 -89.8482
31 -90.2878 32 -89.9151 33 -89.9579 34 -89.9262 35 -90.0017
36 -90.2200 37 -90.3207 38 -89.9293 39 -90.2763 40 -89.9923
41 -90.2906 42 -89.9948 43 -76.0928 44 -76.8749 45 -77.0634
46 -77.0638 47 -76.8254 48 -76.2345 49 -77.0649 50 -77.0712
51 -76.3898 52 -76.8656 53 -77.0556 54 -77.0646 55 -76.8541
56 -76.5427 57 -77.0676 58 -77.0601 59 -40.0404 60 -40.3707
61 -40.3980 62 -39.9542 63 -39.2365 64 -40.3988 65 -40.3722
66 -39.9093 67 -40.0312 68 -40.3829 69 -40.3964 70 -39.9197
71 -40.3970 72 -40.3669 73 -37.3443 74 -67.8221 75 -80.1950
76 -79.4403 77 -80.2349 78 -79.5901 79 -77.7251 80 -79.0951
E-fermi : -0.9702 XC(G=0): -5.5317 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.1378 2.00000
3 -23.9966 2.00000
4 -23.2863 2.00000
5 -22.8857 2.00000
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31 -10.6426 2.00000
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134 -3.2991 2.00000
135 -3.2486 2.00000
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145 -2.3885 2.00000
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149 -2.2767 2.00000
150 -2.1673 2.00000
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157 -1.8628 2.00000
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160 -1.5343 2.00049
161 -1.0946 1.85917
162 -1.0123 1.34798
163 -0.9953 1.21096
164 -0.6698 -0.05513
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167 0.5454 -0.00000
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181 1.6200 -0.00000
182 1.6357 -0.00000
183 1.9666 -0.00000
184 1.9808 -0.00000
185 2.0370 -0.00000
186 2.1209 -0.00000
187 2.1763 -0.00000
188 2.2199 -0.00000
189 2.3071 -0.00000
190 2.3389 -0.00000
191 2.3677 -0.00000
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198 2.7529 -0.00000
199 2.9040 -0.00000
200 2.9822 -0.00000
201 3.0708 -0.00000
202 3.0895 -0.00000
203 3.0963 -0.00000
204 3.1336 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.1369 2.00000
3 -23.9963 2.00000
4 -23.2871 2.00000
5 -22.8840 2.00000
6 -21.9128 2.00000
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10 -21.6104 2.00000
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13 -20.9550 2.00000
14 -20.9529 2.00000
15 -20.9160 2.00000
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17 -20.6834 2.00000
18 -20.6778 2.00000
19 -20.6353 2.00000
20 -20.5312 2.00000
21 -20.3397 2.00000
22 -20.0901 2.00000
23 -14.8187 2.00000
24 -11.9239 2.00000
25 -11.9231 2.00000
26 -11.2803 2.00000
27 -11.2681 2.00000
28 -11.0376 2.00000
29 -11.0323 2.00000
30 -10.9180 2.00000
31 -10.9177 2.00000
32 -10.7294 2.00000
33 -10.7116 2.00000
34 -10.5996 2.00000
35 -10.5671 2.00000
36 -10.3905 2.00000
37 -10.3832 2.00000
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39 -10.3403 2.00000
40 -9.7944 2.00000
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44 -9.5996 2.00000
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49 -9.2706 2.00000
50 -8.7600 2.00000
51 -8.7207 2.00000
52 -8.5890 2.00000
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143 -2.9691 2.00000
144 -2.8818 2.00000
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148 -2.4243 2.00000
149 -2.3136 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30242.95501-36026.00803 29848.42788 63.08371 42.35768 1.87391
Hartree 34652.09026-29648.73672 33749.78904 15.97385 59.16739 14.66592
E(xc) -1328.13277 -1329.75139 -1327.48203 0.29864 -0.20188 -0.25595
Local -69153.26218 61408.45506-67820.21581 -76.51939 -110.19325 -24.29287
n-local 888.51137 908.43145 908.47190 -1.15546 0.37241 4.22537
augment -22.29761 -20.90601 -24.09726 -0.30400 0.47398 0.82574
Kinetic 4567.89742 4544.56526 4503.08871 -2.35279 8.14869 2.17587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6818424 -19.3937360 -17.4609077 -0.9754377 0.1250135 -0.7820135
in kB -5.8516987 -14.7733180 -13.3009720 -0.7430467 0.0952299 -0.5957044
external PRESSURE = -11.3086629 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.530E+01 0.892E+00 -.470E+01 0.669E-04 -.513E-04 0.726E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.917E+00 0.463E+01 0.762E-04 0.103E-03 -.427E-04
-.208E+02 -.128E+03 0.278E+02 0.251E+02 0.135E+03 -.284E+02 -.427E+01 -.658E+01 0.642E+00 -.944E-04 -.238E-03 0.880E-04
0.389E+02 -.852E+02 0.296E+02 -.442E+02 0.862E+02 -.339E+02 0.527E+01 -.105E+01 0.428E+01 0.258E-04 -.125E-03 0.170E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.871E+00 -.468E+01 0.531E-04 0.996E-04 0.181E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.601E-04 -.557E-04 -.602E-04
0.321E+02 -.862E+02 -.306E+02 -.369E+02 0.872E+02 0.349E+02 0.481E+01 -.103E+01 -.428E+01 0.895E-04 -.130E-03 -.720E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.834E-04 -.574E-04 0.832E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.871E+00 0.465E+01 0.722E-04 0.103E-03 -.480E-04
0.724E+01 -.537E+02 -.239E+01 -.749E+01 0.476E+02 0.215E+01 0.254E+00 0.659E+01 0.227E+00 -.177E-04 0.593E-04 0.122E-04
0.316E+02 -.597E+03 -.611E+02 -.375E+02 0.611E+03 0.616E+02 0.585E+01 -.137E+02 -.557E+00 0.453E-04 -.709E-03 0.775E-05
-.210E+03 -.824E+03 -.468E+02 0.254E+03 0.839E+03 0.374E+02 -.442E+02 -.155E+02 0.946E+01 0.698E-03 -.590E-03 -.226E-03
0.125E+03 -.869E+03 0.334E+03 -.143E+03 0.887E+03 -.371E+03 0.183E+02 -.182E+02 0.367E+02 -.519E-04 -.964E-03 0.379E-03
0.380E+02 -.803E+03 -.321E+03 -.473E+02 0.816E+03 0.365E+03 0.929E+01 -.131E+02 -.444E+02 -.321E-04 -.958E-03 -.165E-03
0.189E+03 -.748E+03 -.291E+02 -.211E+03 0.758E+03 0.350E+02 0.218E+02 -.981E+01 -.588E+01 -.672E-03 -.781E-03 0.411E-03
0.896E+01 -.806E+03 -.214E+02 -.755E+01 0.852E+03 0.228E+02 -.144E+01 -.459E+02 -.143E+01 -.861E-04 0.297E-03 0.135E-03
-.236E+03 -.702E+03 0.230E+03 0.269E+03 0.704E+03 -.246E+03 -.326E+02 -.290E+01 0.152E+02 0.180E-03 -.113E-02 0.129E-03
-----------------------------------------------------------------------------------------------
-.749E+02 0.726E+02 0.352E+02 -.114E-12 0.682E-12 -.142E-12 0.750E+02 -.726E+02 -.351E+02 0.131E-02 -.419E-02 0.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51146 7.79778 0.67926 0.001675 0.007789 0.000421
6.51467 9.75694 4.81772 0.000259 -0.000034 0.000568
0.76372 7.79057 2.08957 -0.003395 0.006605 0.000322
0.76644 9.71478 3.44958 -0.015544 -0.003442 -0.008619
6.60240 13.73560 4.76092 -0.029600 0.011183 -0.002354
0.80624 13.62511 3.30197 0.038567 -0.009570 0.009938
6.51011 11.62136 0.71132 -0.006519 0.006082 -0.008478
6.48206 5.82169 4.79333 0.000242 -0.001606 -0.003446
0.76747 11.61579 2.09131 0.000591 -0.005957 -0.013664
0.73348 5.80284 3.40005 -0.001776 0.005541 -0.002122
2.71185 16.70342 5.60830 -0.004086 -0.059351 0.007677
6.51442 7.80345 6.12510 -0.002135 0.001880 -0.006526
6.51544 9.73625 10.16815 -0.003873 0.004890 0.002329
0.76719 7.83976 7.52545 -0.006883 -0.006141 -0.001204
0.77259 9.83331 8.80186 0.003943 -0.007137 0.011615
6.52859 13.62100 10.30838 0.015985 0.011194 -0.016254
0.79318 13.76908 8.89638 0.006266 -0.034346 -0.020542
6.52305 11.75892 6.07767 0.003650 -0.014554 0.002334
6.48353 5.80476 10.21516 0.000147 0.007971 0.002200
0.77649 11.82621 7.48576 -0.000545 0.012135 0.015547
0.73819 5.83635 8.83112 -0.002478 0.000153 0.003176
2.67844 7.79611 0.67986 0.005443 0.004411 0.002393
2.68284 9.76086 4.81461 0.006670 -0.001233 -0.014446
4.59434 7.80202 2.08859 0.008641 0.005210 -0.003751
4.59988 9.72629 3.45165 0.019957 -0.001688 -0.016392
2.71424 13.71159 4.71960 0.029459 -0.099958 -0.065591
4.67035 13.70502 3.36076 -0.041742 0.007557 0.027792
2.70793 11.61501 0.74165 0.017394 -0.017703 0.005387
2.64840 5.82188 4.79124 0.003651 -0.010530 -0.005360
4.62422 11.66206 2.13973 -0.003579 0.013437 0.019710
4.56562 5.81320 3.40154 0.004826 0.008990 -0.004879
2.67616 7.80574 6.11748 0.005500 -0.020153 0.009280
2.68650 9.73979 10.18057 0.009103 0.002561 -0.005229
4.59220 7.81878 7.51597 0.009949 0.000602 0.006736
4.59766 9.79796 8.80224 0.007912 -0.008119 0.006624
2.70853 13.59881 10.33713 -0.004436 0.005653 0.008324
4.59785 13.71906 8.87990 0.005661 -0.006870 -0.006595
2.69253 11.75837 6.07694 0.006080 0.013374 -0.013654
2.65330 5.80387 10.21695 0.002587 -0.001047 -0.001923
4.60510 11.78026 7.48959 0.016475 0.012321 0.006394
4.56715 5.82333 8.82808 0.004457 0.003362 0.000771
4.49857 16.79290 8.08510 -0.025283 -0.018639 0.010867
2.61744 15.00107 5.68060 -0.068357 0.011720 0.037322
0.86356 14.93351 2.25799 -0.013334 0.005533 -0.005106
2.56605 4.51801 5.85803 0.001782 -0.001216 0.006963
0.64863 4.49311 2.34041 0.005636 0.002269 -0.000087
2.78879 14.92215 0.51165 -0.006638 0.012965 0.019651
0.85380 15.30725 8.44042 -0.020477 0.016460 -0.017566
2.56599 4.49984 0.44546 0.003488 -0.004001 0.002869
0.65109 4.55548 7.73748 0.004597 0.004257 -0.003727
6.70802 14.95771 5.83977 -0.012187 -0.035414 0.007877
4.73196 14.97035 2.26896 -0.004553 0.011556 -0.006690
6.39628 4.51823 5.86066 0.003255 -0.000299 0.002878
4.48301 4.50501 2.33945 0.004089 0.004678 0.000269
6.59911 14.94490 0.48443 -0.002830 0.014558 0.007554
4.53579 15.12560 8.07407 0.045509 0.055110 -0.030751
6.39785 4.49970 0.44282 0.006078 0.001505 -0.000451
4.48221 4.53562 7.74232 0.003900 0.003844 -0.002412
0.09194 15.04807 1.61423 0.004590 0.010422 -0.007059
7.15590 4.43725 6.51378 -0.000629 -0.002592 -0.001713
1.40723 4.40241 1.68875 -0.000693 0.000227 0.003333
2.01734 15.05007 1.15739 -0.003442 0.003153 0.003182
0.87662 15.84128 7.58668 0.081996 0.031122 -0.058435
7.15657 4.40637 1.09403 -0.002013 -0.001273 -0.002503
1.41408 4.45743 7.09023 -0.000896 0.004147 0.001398
7.25569 15.77173 5.72947 0.013950 0.023051 0.040088
3.94420 15.08598 1.64711 0.011334 -0.004506 -0.012196
3.32625 4.42746 6.50848 0.000035 0.006480 0.000458
5.24153 4.41416 1.68750 -0.002692 -0.002450 0.004148
5.83652 15.06292 1.14812 0.019184 -0.006993 -0.000972
3.32493 4.41009 1.09696 -0.001717 -0.002644 -0.001250
5.24330 4.44425 7.09188 -0.000511 -0.000857 0.004605
3.31652 19.09767 7.11151 0.000792 0.495149 -0.014619
3.36673 17.44014 7.02521 -0.030842 0.164182 -0.068590
5.99126 17.26544 7.77942 -0.022411 -0.007205 0.009611
2.03223 17.32004 4.27366 0.043946 0.052887 0.061468
4.19813 17.18566 9.60652 -0.007405 0.018369 -0.002003
1.07077 16.73177 6.33288 0.025656 -0.055737 0.069979
3.34951 20.08719 7.14562 -0.030196 -0.505847 0.011001
4.24886 16.70371 4.89330 -0.131209 -0.147432 0.002099
-----------------------------------------------------------------------------------
total drift: 0.040444 -0.019374 0.058695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9937056734 eV
energy without entropy= -445.9140133887 energy(sigma->0) = -445.96714158
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.173 1.798
6 0.714 0.918 0.153 1.786
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.889 0.453 1.938
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.719 0.902 0.153 1.775
17 0.708 0.907 0.187 1.802
18 0.727 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.923 0.057 1.704
25 0.723 0.934 0.063 1.719
26 0.706 0.925 0.186 1.818
27 0.715 0.902 0.152 1.769
28 0.727 0.940 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.710
33 0.723 0.931 0.062 1.715
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.907 0.155 1.780
37 0.707 0.904 0.177 1.788
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.630 0.951 0.481 2.062
43 1.244 2.955 0.006 4.205
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.953 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.200
52 1.247 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.131 0.006 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.006 0.000 0.135
74 1.007 2.079 0.006 3.093
75 1.475 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.739 0.003 5.214
79 1.471 3.736 0.006 5.214
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.33 5.04 177.18
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 768.454
User time (sec): 766.742
System time (sec): 1.712
Elapsed time (sec): 768.486
Maximum memory used (kb): 1600624.
Average memory used (kb): N/A
Minor page faults: 175343
Major page faults: 0
Voluntary context switches: 8050