iterations/neb0_image08_iter60_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 21:37:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.36 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.852 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.37 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.355 0.662 0.516- 76 1.63 43 1.70 80 1.71 74 1.74 78 1.76
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 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.850 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 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 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.37 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.35 4 2.35 25 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 31 2.38 1 2.38
25 0.599 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.435- 43 1.62 27 2.38 6 2.38 38 2.39
27 0.611 0.539 0.307- 52 1.68 30 2.36 26 2.38 5 2.38
28 0.352 0.458 0.068- 36 2.34 33 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.562- 23 2.36 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.37 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.749- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.362 0.595 0.519- 26 1.62 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.67
48 0.128 0.603 0.777- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.871 0.591 0.536- 66 0.99 5 1.64
52 0.617 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.747- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.941 0.623 0.521- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.755 0.662- 79 0.94
74 0.435 0.688 0.653- 42 1.70 11 1.74
75 0.782 0.680 0.716- 42 1.60
76 0.275 0.682 0.385- 11 1.63
77 0.553 0.678 0.890- 42 1.60
78 0.140 0.662 0.573- 11 1.76
79 0.436 0.792 0.659- 73 0.94
80 0.561 0.675 0.464- 11 1.71
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)
0.849486840 0.307615760 0.062906880
0.849812650 0.385177670 0.444638500
0.099578750 0.307413900 0.192996440
0.100045750 0.383484540 0.318476820
0.860268920 0.541716500 0.438823260
0.105495910 0.538418020 0.306274430
0.851651940 0.458618790 0.065708890
0.845559130 0.229714510 0.442286640
0.100805780 0.458912500 0.194776930
0.095487130 0.228955790 0.313823900
0.354876430 0.662079150 0.515841990
0.849692910 0.307946770 0.564973740
0.850410790 0.384138930 0.938493890
0.099960170 0.309245510 0.694124390
0.100455690 0.387853070 0.811797730
0.850439150 0.537458730 0.951204960
0.102290350 0.543115020 0.823555240
0.850884250 0.464103700 0.561848140
0.845646980 0.228966660 0.942678490
0.100589820 0.466890920 0.691991680
0.095895660 0.230192000 0.814744990
0.349152690 0.307526630 0.062765830
0.349411870 0.386346380 0.445211010
0.599020740 0.307770610 0.193012050
0.599416020 0.383887560 0.318724390
0.357807940 0.542373730 0.434578840
0.611028910 0.539197800 0.307346150
0.351838830 0.458230240 0.067836220
0.345431750 0.229943820 0.442145770
0.603495710 0.459360040 0.194760750
0.595492050 0.229245090 0.313890150
0.349152080 0.308590930 0.563986380
0.349798540 0.384117160 0.939346110
0.598931510 0.308419550 0.693553120
0.599623310 0.386539540 0.812334000
0.351676180 0.536500680 0.953662990
0.598849240 0.540742550 0.821817960
0.350156270 0.465264700 0.561566460
0.345766800 0.228937840 0.942807550
0.599911650 0.464852870 0.691687120
0.595521430 0.229671950 0.814563700
0.587683140 0.661868210 0.748557020
0.362474120 0.595188220 0.519410370
0.111874960 0.589654550 0.208898210
0.334690180 0.178495530 0.540736890
0.084372460 0.177253610 0.215952780
0.364237100 0.588754260 0.047557630
0.127622420 0.603289420 0.776736870
0.334474190 0.177410870 0.041108980
0.084650680 0.179483810 0.714096260
0.870580220 0.591328880 0.535757790
0.616524150 0.590845220 0.210613240
0.834413380 0.178292780 0.540952640
0.584647190 0.177613080 0.215792750
0.860730070 0.589797330 0.045131750
0.594057570 0.596481950 0.746502610
0.834570200 0.177396490 0.040906430
0.584648290 0.178774400 0.714462700
0.011124750 0.593609150 0.149408240
0.933540430 0.175068480 0.601164250
0.183295420 0.173686060 0.155799430
0.263376810 0.594274990 0.106281930
0.090696920 0.623571910 0.703102850
0.933533150 0.173801360 0.101014880
0.184109080 0.175718980 0.654305410
0.941012090 0.623320660 0.520604010
0.513822960 0.595070970 0.152800760
0.433833920 0.174792300 0.600736180
0.683639160 0.174052580 0.155674570
0.760944300 0.594766660 0.105476320
0.433473390 0.173906880 0.101228460
0.683926030 0.175274650 0.654421190
0.430805190 0.755024280 0.662214340
0.434711060 0.688372040 0.653348270
0.781994220 0.680453830 0.715946250
0.275166740 0.681754280 0.384656860
0.552914100 0.677900070 0.889576620
0.139793450 0.662011900 0.573322940
0.436214990 0.791878700 0.658769210
0.561045700 0.674656870 0.463658950
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)
0.84948684 0.30761576 0.06290688
0.84981265 0.38517767 0.44463850
0.09957875 0.30741390 0.19299644
0.10004575 0.38348454 0.31847682
0.86026892 0.54171650 0.43882326
0.10549591 0.53841802 0.30627443
0.85165194 0.45861879 0.06570889
0.84555913 0.22971451 0.44228664
0.10080578 0.45891250 0.19477693
0.09548713 0.22895579 0.31382390
0.35487643 0.66207915 0.51584199
0.84969291 0.30794677 0.56497374
0.85041079 0.38413893 0.93849389
0.09996017 0.30924551 0.69412439
0.10045569 0.38785307 0.81179773
0.85043915 0.53745873 0.95120496
0.10229035 0.54311502 0.82355524
0.85088425 0.46410370 0.56184814
0.84564698 0.22896666 0.94267849
0.10058982 0.46689092 0.69199168
0.09589566 0.23019200 0.81474499
0.34915269 0.30752663 0.06276583
0.34941187 0.38634638 0.44521101
0.59902074 0.30777061 0.19301205
0.59941602 0.38388756 0.31872439
0.35780794 0.54237373 0.43457884
0.61102891 0.53919780 0.30734615
0.35183883 0.45823024 0.06783622
0.34543175 0.22994382 0.44214577
0.60349571 0.45936004 0.19476075
0.59549205 0.22924509 0.31389015
0.34915208 0.30859093 0.56398638
0.34979854 0.38411716 0.93934611
0.59893151 0.30841955 0.69355312
0.59962331 0.38653954 0.81233400
0.35167618 0.53650068 0.95366299
0.59884924 0.54074255 0.82181796
0.35015627 0.46526470 0.56156646
0.34576680 0.22893784 0.94280755
0.59991165 0.46485287 0.69168712
0.59552143 0.22967195 0.81456370
0.58768314 0.66186821 0.74855702
0.36247412 0.59518822 0.51941037
0.11187496 0.58965455 0.20889821
0.33469018 0.17849553 0.54073689
0.08437246 0.17725361 0.21595278
0.36423710 0.58875426 0.04755763
0.12762242 0.60328942 0.77673687
0.33447419 0.17741087 0.04110898
0.08465068 0.17948381 0.71409626
0.87058022 0.59132888 0.53575779
0.61652415 0.59084522 0.21061324
0.83441338 0.17829278 0.54095264
0.58464719 0.17761308 0.21579275
0.86073007 0.58979733 0.04513175
0.59405757 0.59648195 0.74650261
0.83457020 0.17739649 0.04090643
0.58464829 0.17877440 0.71446270
0.01112475 0.59360915 0.14940824
0.93354043 0.17506848 0.60116425
0.18329542 0.17368606 0.15579943
0.26337681 0.59427499 0.10628193
0.09069692 0.62357191 0.70310285
0.93353315 0.17380136 0.10101488
0.18410908 0.17571898 0.65430541
0.94101209 0.62332066 0.52060401
0.51382296 0.59507097 0.15280076
0.43383392 0.17479230 0.60073618
0.68363916 0.17405258 0.15567457
0.76094430 0.59476666 0.10547632
0.43347339 0.17390688 0.10122846
0.68392603 0.17527465 0.65442119
0.43080519 0.75502428 0.66221434
0.43471106 0.68837204 0.65334827
0.78199422 0.68045383 0.71594625
0.27516674 0.68175428 0.38465686
0.55291410 0.67790007 0.88957662
0.13979345 0.66201190 0.57332294
0.43621499 0.79187870 0.65876921
0.56104570 0.67465687 0.46365895
position of ions in cartesian coordinates (Angst):
6.50970260 7.79073826 0.68173821
6.51219932 9.75508671 4.81866303
0.76308192 7.78562591 2.09155260
0.76666059 9.71220616 3.45141610
6.59232676 13.71962042 4.75564176
0.80842571 13.63608246 3.31917563
6.52629398 11.61507120 0.71210433
6.47960417 5.81779562 4.79317531
0.77248477 11.62250976 2.11084823
0.73172743 5.79858013 3.40099120
2.71945357 16.76794897 5.59031376
6.51128174 7.79912149 6.12276731
6.51678292 9.72877937 10.17070229
0.76600478 7.83201364 7.52240649
0.76980200 9.82284442 8.79766307
6.51700025 13.61178729 10.30845546
0.78386118 13.75503962 8.92508226
6.52041110 11.75398313 6.08889437
6.48027737 5.79885542 10.21605189
0.77082985 11.82457282 7.49929375
0.73485803 5.82988863 8.82960329
2.67559198 7.78848094 0.68020962
2.67757810 9.78468569 4.82486747
4.59035583 7.79466002 2.09172177
4.59338490 9.72241312 3.45409908
2.74191803 13.73626556 4.70964388
4.68237564 13.65583132 3.33079014
2.69617614 11.60523070 0.73515875
2.64707804 5.82360317 4.79164867
4.62464798 11.63384425 2.11067289
4.56331513 5.80590700 3.40170917
2.67558730 7.81543561 6.11206704
2.68054119 9.72822802 10.17993802
4.58967205 7.81109521 7.51621549
4.59497339 9.78957770 8.80347476
2.69492973 13.58752352 10.33509378
4.58904161 13.69495397 8.90625491
2.68328251 11.78338685 6.08584173
2.64964557 5.79812552 10.21745055
4.59718297 11.77295676 7.49599316
4.56354027 5.81671774 8.82763860
4.50347467 16.76260666 8.11230705
2.77767543 15.07385590 5.62898523
0.85730901 14.93370906 2.26388422
2.56476432 4.52061349 5.86010627
0.64655460 4.48916038 2.34033642
2.79118532 14.91090814 0.51539440
0.97798337 15.27902851 8.41769941
2.56310917 4.49314318 0.44550870
0.64868663 4.54564287 7.73884683
6.67134328 14.97611348 5.80614647
4.72448621 14.96386421 2.28247044
6.39419317 4.51547860 5.86244441
4.48020988 4.49826439 2.33860214
6.59586060 14.93732514 0.48910451
4.55232256 15.10662116 8.09004288
6.39539490 4.49277899 0.44331362
4.48021831 4.52767621 7.74281804
0.08525007 15.03386405 1.61917594
7.15381367 4.43381934 6.51497328
1.40461113 4.39880789 1.68843893
2.01828283 15.05072725 1.15180491
0.69501957 15.79270691 7.61970839
7.15375788 4.40172800 1.09472452
1.41084629 4.45029403 7.09087785
7.21106975 15.78634370 5.64192101
3.93747672 15.07088640 1.65594156
3.32451271 4.42682475 6.51033417
5.23879525 4.40809045 1.68708579
5.83119227 15.06317938 1.14307430
3.32174993 4.40440042 1.09703914
5.24099356 4.43904084 7.09213259
3.30130325 19.12189592 7.17658898
3.33123432 17.43384796 7.08050507
5.99249991 17.23330979 7.75889566
2.10863025 17.26624525 4.16862640
4.23703604 17.16863275 9.64057312
1.07125119 16.76624578 6.21324976
3.34275909 20.05527833 7.13925321
4.29934930 17.08649482 5.02479259
--------------------------------------------------------------------------------------------------------
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 2353
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102589E+04 (-0.1160320E+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 = 23806.27051819
-Hartree energ DENC = -37981.08538115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09195926
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01499164
eigenvalues EBANDS = -532.79091924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.58852159 eV
energy without entropy = 2102.57352995 energy(sigma->0) = 2102.58352438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2244496E+04 (-0.2154386E+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 = 23806.27051819
-Hartree energ DENC = -37981.08538115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09195926
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01946584
eigenvalues EBANDS = -2777.29095782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.90704279 eV
energy without entropy = -141.92650862 energy(sigma->0) = -141.91353140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3242687E+03 (-0.3209533E+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 = 23806.27051819
-Hartree energ DENC = -37981.08538115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09195926
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02358746
eigenvalues EBANDS = -3101.51658535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.17572362 eV
energy without entropy = -466.15213615 energy(sigma->0) = -466.16786113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1281433E+02 (-0.1276191E+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 = 23806.27051819
-Hartree energ DENC = -37981.08538115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09195926
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02631664
eigenvalues EBANDS = -3114.32818583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.99005327 eV
energy without entropy = -478.96373663 energy(sigma->0) = -478.98128106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4614835E+00 (-0.4612635E+00)
number of electron 326.0000256 magnetization
augmentation part 12.2214698 magnetization
Broyden mixing:
rms(total) = 0.42694E+01 rms(broyden)= 0.42660E+01
rms(prec ) = 0.44560E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -37981.08538115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09195926
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02640281
eigenvalues EBANDS = -3114.78958315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.45153677 eV
energy without entropy = -479.42513396 energy(sigma->0) = -479.44273583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3194819E+02 (-0.1435132E+02)
number of electron 326.0000224 magnetization
augmentation part 9.4452205 magnetization
Broyden mixing:
rms(total) = 0.27083E+01 rms(broyden)= 0.27064E+01
rms(prec ) = 0.27673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9056
0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38388.32919967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41598112
PAW double counting = 19881.58484858 -19212.63833956
entropy T*S EENTRO = 0.01632955
eigenvalues EBANDS = -2695.70535902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.50334660 eV
energy without entropy = -447.51967615 energy(sigma->0) = -447.50878978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9360653E+00 (-0.6181789E+01)
number of electron 326.0000233 magnetization
augmentation part 9.1235634 magnetization
Broyden mixing:
rms(total) = 0.13676E+01 rms(broyden)= 0.13658E+01
rms(prec ) = 0.14369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
1.1960 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38442.09086526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43114052
PAW double counting = 26820.11746242 -26151.20162338
entropy T*S EENTRO = -0.01605930
eigenvalues EBANDS = -2646.83185928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.43941189 eV
energy without entropy = -448.42335259 energy(sigma->0) = -448.43405879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.1644824E+01 (-0.8580888E+00)
number of electron 326.0000223 magnetization
augmentation part 9.0230129 magnetization
Broyden mixing:
rms(total) = 0.10030E+01 rms(broyden)= 0.10006E+01
rms(prec ) = 0.10832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
1.2792 1.2792 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38449.87303606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01810314
PAW double counting = 30759.51612644 -30090.21489476
entropy T*S EENTRO = 0.00746629
eigenvalues EBANDS = -2640.40074550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.79458806 eV
energy without entropy = -446.80205435 energy(sigma->0) = -446.79707682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2615038E+00 (-0.1596012E+01)
number of electron 326.0000237 magnetization
augmentation part 9.4247724 magnetization
Broyden mixing:
rms(total) = 0.55332E+00 rms(broyden)= 0.54918E+00
rms(prec ) = 0.64024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
2.2108 0.9620 0.9620 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38466.92002406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.31785724
PAW double counting = 32784.64655939 -32115.16245987
entropy T*S EENTRO = -0.01403125
eigenvalues EBANDS = -2624.55337809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.53308425 eV
energy without entropy = -446.51905299 energy(sigma->0) = -446.52840716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.5854635E+00 (-0.8684520E-01)
number of electron 326.0000222 magnetization
augmentation part 9.1337596 magnetization
Broyden mixing:
rms(total) = 0.51742E+00 rms(broyden)= 0.51390E+00
rms(prec ) = 0.58120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
2.2718 1.0473 1.0473 0.7298 0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38497.67297418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37313241
PAW double counting = 34868.16229140 -34198.90736235
entropy T*S EENTRO = -0.01862338
eigenvalues EBANDS = -2596.03647702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94762073 eV
energy without entropy = -445.92899735 energy(sigma->0) = -445.94141294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9204857E-01 (-0.3260366E+00)
number of electron 326.0000236 magnetization
augmentation part 9.3340578 magnetization
Broyden mixing:
rms(total) = 0.42228E+00 rms(broyden)= 0.41820E+00
rms(prec ) = 0.48823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.3049 1.3333 0.9526 0.9526 0.5152 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38503.31185930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70977734
PAW double counting = 34926.14646892 -34256.80791460
entropy T*S EENTRO = -0.01768301
eigenvalues EBANDS = -2590.72675391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85557216 eV
energy without entropy = -445.83788916 energy(sigma->0) = -445.84967783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8574357E-01 (-0.1559979E+00)
number of electron 326.0000226 magnetization
augmentation part 9.1571574 magnetization
Broyden mixing:
rms(total) = 0.23714E+00 rms(broyden)= 0.23388E+00
rms(prec ) = 0.26387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.0096 2.0096 0.9069 0.9069 0.9604 0.5062 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38502.08951361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89721267
PAW double counting = 34919.78216311 -34250.42464136
entropy T*S EENTRO = -0.05247789
eigenvalues EBANDS = -2592.03496390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76982859 eV
energy without entropy = -445.71735071 energy(sigma->0) = -445.75233596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1900029E-01 (-0.7844570E-01)
number of electron 326.0000234 magnetization
augmentation part 9.2966303 magnetization
Broyden mixing:
rms(total) = 0.26493E+00 rms(broyden)= 0.26327E+00
rms(prec ) = 0.30659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.4398 2.4398 0.9164 0.9164 0.8602 0.8602 0.4558 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38501.39475702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79040925
PAW double counting = 34720.32301235 -34050.86434726
entropy T*S EENTRO = -0.06180931
eigenvalues EBANDS = -2592.73372929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78882889 eV
energy without entropy = -445.72701958 energy(sigma->0) = -445.76822578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3964594E-01 (-0.3099799E-01)
number of electron 326.0000228 magnetization
augmentation part 9.2138231 magnetization
Broyden mixing:
rms(total) = 0.57222E-01 rms(broyden)= 0.53666E-01
rms(prec ) = 0.61257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
2.6363 2.4984 1.2041 0.8738 0.8738 0.8743 0.8743 0.4449 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.82584941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88085292
PAW double counting = 34606.25273692 -33936.76489303
entropy T*S EENTRO = -0.07647699
eigenvalues EBANDS = -2593.36794577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74918294 eV
energy without entropy = -445.67270596 energy(sigma->0) = -445.72369061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7774369E-02 (-0.1331688E-02)
number of electron 326.0000228 magnetization
augmentation part 9.2171455 magnetization
Broyden mixing:
rms(total) = 0.64007E-01 rms(broyden)= 0.63839E-01
rms(prec ) = 0.72971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.7423 2.4904 1.2301 0.9274 0.9274 0.7971 0.7971 0.7629 0.4529 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.74251793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92030221
PAW double counting = 34573.52206319 -33904.01248788
entropy T*S EENTRO = -0.07557430
eigenvalues EBANDS = -2593.52113500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75695731 eV
energy without entropy = -445.68138301 energy(sigma->0) = -445.73176588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1288070E-02 (-0.5528875E-03)
number of electron 326.0000229 magnetization
augmentation part 9.2279987 magnetization
Broyden mixing:
rms(total) = 0.23096E-01 rms(broyden)= 0.22983E-01
rms(prec ) = 0.26772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
2.9146 2.3999 1.3777 0.9967 0.9967 0.7585 0.7585 0.8804 0.6808 0.4480
0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38501.12355186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94701287
PAW double counting = 34563.29563520 -33893.78618644
entropy T*S EENTRO = -0.07870094
eigenvalues EBANDS = -2593.16227047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75566924 eV
energy without entropy = -445.67696830 energy(sigma->0) = -445.72943560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1818375E-02 (-0.2150073E-03)
number of electron 326.0000229 magnetization
augmentation part 9.2326313 magnetization
Broyden mixing:
rms(total) = 0.11900E-01 rms(broyden)= 0.11587E-01
rms(prec ) = 0.14683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
2.9542 2.3029 2.3029 0.9018 0.9018 0.9202 0.9202 0.8095 0.8095 0.2892
0.4491 0.6008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38501.44031157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97570593
PAW double counting = 34562.87811300 -33893.37262268
entropy T*S EENTRO = -0.08038883
eigenvalues EBANDS = -2592.87037587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75748762 eV
energy without entropy = -445.67709879 energy(sigma->0) = -445.73069134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2488995E-02 (-0.3982783E-04)
number of electron 326.0000229 magnetization
augmentation part 9.2328900 magnetization
Broyden mixing:
rms(total) = 0.13756E-01 rms(broyden)= 0.13736E-01
rms(prec ) = 0.16533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
3.2441 2.5701 2.2622 0.9795 0.9795 1.0858 1.0858 0.8065 0.8065 0.8354
0.2892 0.4492 0.5954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38501.43561203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98924390
PAW double counting = 34568.21647805 -33898.71790298
entropy T*S EENTRO = -0.08060227
eigenvalues EBANDS = -2592.88397368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75997661 eV
energy without entropy = -445.67937434 energy(sigma->0) = -445.73310919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2339224E-02 (-0.7019876E-04)
number of electron 326.0000229 magnetization
augmentation part 9.2360341 magnetization
Broyden mixing:
rms(total) = 0.19507E-01 rms(broyden)= 0.19497E-01
rms(prec ) = 0.22866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
3.3614 2.4005 2.4005 1.2003 1.2003 0.9627 0.9627 0.8090 0.8090 0.8706
0.2892 0.4492 0.6932 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.92442550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97318078
PAW double counting = 34551.44807625 -33881.94799922
entropy T*S EENTRO = -0.08073337
eigenvalues EBANDS = -2593.38280717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76231584 eV
energy without entropy = -445.68158246 energy(sigma->0) = -445.73540471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1065955E-02 (-0.7285593E-04)
number of electron 326.0000229 magnetization
augmentation part 9.2274512 magnetization
Broyden mixing:
rms(total) = 0.15767E-01 rms(broyden)= 0.15541E-01
rms(prec ) = 0.17866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
3.9588 2.5880 2.0728 2.0728 0.9998 0.9998 1.0371 1.0371 0.8084 0.8084
0.8117 0.8117 0.2892 0.4491 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.76554493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97787188
PAW double counting = 34557.13948883 -33887.64056353
entropy T*S EENTRO = -0.07905237
eigenvalues EBANDS = -2593.54797407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76338179 eV
energy without entropy = -445.68432942 energy(sigma->0) = -445.73703100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1083544E-02 (-0.3704413E-04)
number of electron 326.0000229 magnetization
augmentation part 9.2333916 magnetization
Broyden mixing:
rms(total) = 0.62546E-02 rms(broyden)= 0.61480E-02
rms(prec ) = 0.72366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
4.2227 2.8952 2.4711 1.6569 1.2273 1.2273 0.9864 0.9864 0.8228 0.8228
0.8590 0.8590 0.2892 0.4490 0.6354 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.55205983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97209025
PAW double counting = 34557.39958306 -33887.89722241
entropy T*S EENTRO = -0.08010235
eigenvalues EBANDS = -2593.75914647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76446534 eV
energy without entropy = -445.68436298 energy(sigma->0) = -445.73776455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4958908E-03 (-0.1654827E-04)
number of electron 326.0000229 magnetization
augmentation part 9.2312021 magnetization
Broyden mixing:
rms(total) = 0.17299E-02 rms(broyden)= 0.17112E-02
rms(prec ) = 0.19095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
5.5036 3.0625 2.5001 1.5954 1.5954 0.9476 0.9476 0.9877 0.9877 1.0287
0.7982 0.7982 0.2892 0.7641 0.4490 0.6175 0.5803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.59888144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98062721
PAW double counting = 34565.97516048 -33896.47507893
entropy T*S EENTRO = -0.07988533
eigenvalues EBANDS = -2593.71929562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76496123 eV
energy without entropy = -445.68507589 energy(sigma->0) = -445.73833278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2870003E-03 (-0.6708627E-05)
number of electron 326.0000229 magnetization
augmentation part 9.2307650 magnetization
Broyden mixing:
rms(total) = 0.23992E-02 rms(broyden)= 0.23977E-02
rms(prec ) = 0.26414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
6.1280 3.2029 2.3869 2.1197 1.0852 1.0852 1.0839 1.0839 0.9440 0.9440
0.8252 0.8252 0.2892 0.4490 0.8098 0.6920 0.6920 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.53320215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98015909
PAW double counting = 34566.97345081 -33897.47421406
entropy T*S EENTRO = -0.07996770
eigenvalues EBANDS = -2593.78386661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76524823 eV
energy without entropy = -445.68528053 energy(sigma->0) = -445.73859233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1120305E-03 (-0.5211968E-05)
number of electron 326.0000229 magnetization
augmentation part 9.2305046 magnetization
Broyden mixing:
rms(total) = 0.20397E-02 rms(broyden)= 0.20196E-02
rms(prec ) = 0.23507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
6.7012 3.1380 2.4135 1.8459 1.8459 1.0161 1.0161 0.9588 0.9588 1.0392
1.0392 0.7953 0.7953 0.2892 0.7960 0.7960 0.4490 0.5956 0.5956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.40130952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97401997
PAW double counting = 34563.88417809 -33894.38370020
entropy T*S EENTRO = -0.07977838
eigenvalues EBANDS = -2593.91116263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76536026 eV
energy without entropy = -445.68558188 energy(sigma->0) = -445.73876747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5516148E-04 (-0.9278569E-06)
number of electron 326.0000229 magnetization
augmentation part 9.2306108 magnetization
Broyden mixing:
rms(total) = 0.14050E-02 rms(broyden)= 0.14050E-02
rms(prec ) = 0.16362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
7.0651 3.0529 2.4350 2.4350 1.4343 1.4343 1.0449 1.0449 1.0200 1.0200
0.9461 0.9461 0.8118 0.8118 0.2892 0.4490 0.7962 0.7084 0.6253 0.6096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.41192495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97570269
PAW double counting = 34563.41352764 -33893.91346908
entropy T*S EENTRO = -0.07980953
eigenvalues EBANDS = -2593.90183459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76541542 eV
energy without entropy = -445.68560589 energy(sigma->0) = -445.73881224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.7616228E-04 (-0.6460017E-06)
number of electron 326.0000229 magnetization
augmentation part 9.2304293 magnetization
Broyden mixing:
rms(total) = 0.22548E-02 rms(broyden)= 0.22536E-02
rms(prec ) = 0.26016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
7.3738 3.1304 2.5521 2.5521 1.5584 1.5584 0.9943 0.9943 1.1391 0.9621
0.9621 0.2892 0.9394 0.9394 0.8047 0.8047 0.4490 0.7763 0.7763 0.6023
0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.35912820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97430797
PAW double counting = 34562.53990325 -33893.03901155
entropy T*S EENTRO = -0.07975603
eigenvalues EBANDS = -2593.95419943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76549158 eV
energy without entropy = -445.68573555 energy(sigma->0) = -445.73890624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2613790E-04 (-0.2699526E-06)
number of electron 326.0000229 magnetization
augmentation part 9.2310298 magnetization
Broyden mixing:
rms(total) = 0.42342E-03 rms(broyden)= 0.39712E-03
rms(prec ) = 0.44064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
7.5822 3.0044 3.0044 2.5292 1.7459 1.7459 1.0713 1.0713 0.9930 0.9930
0.2892 1.0461 1.0461 0.8135 0.8135 0.8892 0.8892 0.4490 0.7722 0.7722
0.6032 0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.34096882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97370004
PAW double counting = 34562.10404082 -33892.60287696
entropy T*S EENTRO = -0.07985931
eigenvalues EBANDS = -2593.97194589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76551772 eV
energy without entropy = -445.68565841 energy(sigma->0) = -445.73889795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2229321E-04 (-0.2218376E-06)
number of electron 326.0000229 magnetization
augmentation part 9.2312865 magnetization
Broyden mixing:
rms(total) = 0.58119E-03 rms(broyden)= 0.57416E-03
rms(prec ) = 0.65508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
7.6677 3.4053 2.8706 2.4718 1.9733 1.4313 1.1029 1.1029 1.0345 1.0345
0.2892 0.9268 0.9268 1.0042 1.0042 0.8018 0.8018 0.9679 0.4490 0.7700
0.7700 0.6040 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.32629287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97357025
PAW double counting = 34561.92933231 -33892.42817797
entropy T*S EENTRO = -0.07990201
eigenvalues EBANDS = -2593.98646212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76554001 eV
energy without entropy = -445.68563800 energy(sigma->0) = -445.73890601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7983963E-05 (-0.8580006E-07)
number of electron 326.0000229 magnetization
augmentation part 9.2312865 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23806.27051819
-Hartree energ DENC = -38500.32282835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97389017
PAW double counting = 34562.47596015 -33892.97494283
entropy T*S EENTRO = -0.07988453
eigenvalues EBANDS = -2593.99013501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76554800 eV
energy without entropy = -445.68566347 energy(sigma->0) = -445.73891982
--------------------------------------------------------------------------------------------------------
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 -89.9129 2 -89.9196 3 -89.9072 4 -89.8959 5 -90.0703
6 -90.0906 7 -89.7775 8 -90.2516 9 -89.7819 10 -90.2429
11 -89.8185 12 -89.8694 13 -89.9067 14 -89.8919 15 -89.9753
16 -90.1143 17 -90.0776 18 -89.9004 19 -90.2428 20 -89.9355
21 -90.2557 22 -89.9036 23 -89.9363 24 -89.9113 25 -89.8940
26 -90.0325 27 -90.1121 28 -89.7572 29 -90.2562 30 -89.7847
31 -90.2444 32 -89.8810 33 -89.9088 34 -89.8829 35 -89.9589
36 -90.0701 37 -90.1954 38 -89.8999 39 -90.2355 40 -89.9377
41 -90.2519 42 -90.1143 43 -76.0823 44 -76.8012 45 -77.0293
46 -77.0277 47 -76.7492 48 -76.3110 49 -77.0252 50 -77.0328
51 -76.4255 52 -76.8021 53 -77.0184 54 -77.0270 55 -76.7925
56 -76.4948 57 -77.0313 58 -77.0228 59 -39.9728 60 -40.3365
61 -40.3634 62 -39.9205 63 -39.6703 64 -40.3667 65 -40.3401
66 -39.9698 67 -39.9481 68 -40.3476 69 -40.3621 70 -39.9044
71 -40.3611 72 -40.3328 73 -38.2893 74 -68.0707 75 -80.2847
76 -79.3939 77 -80.3018 78 -79.5018 79 -78.0361 80 -79.2264
E-fermi : -0.9290 XC(G=0): -5.5325 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2058 2.00000
3 -23.9574 2.00000
4 -23.2217 2.00000
5 -22.8804 2.00000
6 -22.5237 2.00000
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134 -3.2745 2.00000
135 -3.2234 2.00000
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138 -2.6668 2.00000
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149 -2.2398 2.00000
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160 -1.4941 2.00048
161 -1.0875 1.97640
162 -0.9767 1.39171
163 -0.9359 1.05856
164 -0.6434 -0.06144
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166 0.5803 -0.00000
167 0.5882 -0.00000
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174 0.9271 -0.00000
175 1.0015 -0.00000
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177 1.1685 -0.00000
178 1.3124 -0.00000
179 1.5559 -0.00000
180 1.5684 -0.00000
181 1.6556 -0.00000
182 1.6713 -0.00000
183 2.0145 -0.00000
184 2.0254 -0.00000
185 2.0821 -0.00000
186 2.1617 -0.00000
187 2.2244 -0.00000
188 2.2558 -0.00000
189 2.3521 -0.00000
190 2.3837 -0.00000
191 2.4108 -0.00000
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198 2.7937 -0.00000
199 2.9380 -0.00000
200 3.0434 -0.00000
201 3.1058 -0.00000
202 3.1260 -0.00000
203 3.1366 -0.00000
204 3.1656 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2049 2.00000
3 -23.9571 2.00000
4 -23.2226 2.00000
5 -22.8784 2.00000
6 -22.5227 2.00000
7 -21.6103 2.00000
8 -21.6079 2.00000
9 -21.5770 2.00000
10 -21.5750 2.00000
11 -21.4695 2.00000
12 -21.4390 2.00000
13 -20.9178 2.00000
14 -20.9159 2.00000
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16 -20.8757 2.00000
17 -20.6785 2.00000
18 -20.6205 2.00000
19 -20.6106 2.00000
20 -20.5022 2.00000
21 -20.4645 2.00000
22 -20.0474 2.00000
23 -14.8471 2.00000
24 -11.8806 2.00000
25 -11.8801 2.00000
26 -11.2401 2.00000
27 -11.2296 2.00000
28 -10.9963 2.00000
29 -10.9901 2.00000
30 -10.8770 2.00000
31 -10.8719 2.00000
32 -10.6987 2.00000
33 -10.6721 2.00000
34 -10.5530 2.00000
35 -10.5285 2.00000
36 -10.3480 2.00000
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38 -10.3108 2.00000
39 -10.2932 2.00000
40 -9.7450 2.00000
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50 -8.7128 2.00000
51 -8.6810 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 29952.07491-35755.33321 29609.46297 122.60669 0.16846 68.21690
Hartree 34364.10555-29392.51265 33528.66367 48.68545 29.78926 51.70018
E(xc) -1328.09016 -1329.75664 -1327.47372 0.31832 -0.20962 -0.07829
Local -68574.56207 60884.61287-67361.65300 -168.04460 -41.21974 -123.15511
n-local 889.36597 906.92246 907.85626 -0.49672 0.13725 3.49668
augment -22.39054 -20.78711 -23.88401 -0.58586 0.70698 0.57824
Kinetic 4566.96169 4544.61187 4504.18961 -3.86074 10.47513 -1.85904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9780013 -17.6857402 -18.2815728 -1.3774462 -0.1522699 -1.1004408
in kB -6.0772999 -13.4722398 -13.9261196 -1.0492795 -0.1159927 -0.8382687
external PRESSURE = -11.1585531 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 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.877E+00 -.471E+01 0.543E-04 0.156E-03 0.572E-04
-.413E+02 0.110E+03 0.303E+02 0.466E+02 -.111E+03 -.349E+02 -.529E+01 0.899E+00 0.465E+01 0.368E-04 0.314E-03 -.302E-05
-.228E+02 -.128E+03 0.310E+02 0.270E+02 0.135E+03 -.320E+02 -.422E+01 -.658E+01 0.108E+01 0.338E-04 -.525E-03 -.665E-04
0.385E+02 -.836E+02 0.289E+02 -.437E+02 0.846E+02 -.332E+02 0.522E+01 -.985E+00 0.427E+01 -.160E-03 -.512E-03 -.115E-03
-.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.356E+02 -.530E+01 0.894E+00 -.468E+01 0.501E-04 0.309E-03 0.124E-04
-.416E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 0.429E-04 0.153E-03 -.435E-04
0.332E+02 -.866E+02 -.310E+02 -.382E+02 0.877E+02 0.354E+02 0.495E+01 -.109E+01 -.433E+01 -.147E-03 -.520E-03 0.862E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.860E+00 -.470E+01 0.744E-04 0.150E-03 0.717E-04
-.412E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.351E+02 -.528E+01 0.853E+00 0.466E+01 0.622E-04 0.313E-03 -.292E-04
0.963E+01 -.437E+02 -.123E+02 -.101E+02 0.335E+02 0.127E+02 0.407E+00 0.854E+01 -.359E+00 -.654E-04 0.104E-02 0.650E-04
0.502E+02 -.580E+03 -.864E+02 -.570E+02 0.594E+03 0.875E+02 0.694E+01 -.135E+02 -.908E+00 -.434E-03 -.509E-04 -.570E-03
-.217E+03 -.811E+03 -.508E+02 0.261E+03 0.826E+03 0.400E+02 -.433E+02 -.153E+02 0.109E+02 0.375E-02 -.182E-02 0.105E-02
0.119E+03 -.837E+03 0.343E+03 -.135E+03 0.852E+03 -.382E+03 0.161E+02 -.148E+02 0.384E+02 -.147E-02 -.196E-02 -.194E-02
0.318E+02 -.800E+03 -.318E+03 -.400E+02 0.813E+03 0.362E+03 0.826E+01 -.133E+02 -.445E+02 0.113E-02 -.226E-02 0.318E-02
0.200E+03 -.731E+03 -.235E+02 -.225E+03 0.738E+03 0.314E+02 0.247E+02 -.684E+01 -.790E+01 -.385E-02 -.301E-02 -.156E-02
0.111E+02 -.822E+03 -.238E+02 -.879E+01 0.874E+03 0.215E+02 -.224E+01 -.507E+02 0.227E+01 -.140E-03 0.365E-02 0.185E-03
-.243E+03 -.758E+03 0.235E+03 0.275E+03 0.766E+03 -.247E+03 -.323E+02 -.910E+01 0.123E+02 0.189E-02 -.282E-02 -.484E-02
-----------------------------------------------------------------------------------------------
-.572E+02 0.680E+02 0.325E+02 0.568E-13 0.273E-11 -.284E-13 0.573E+02 -.679E+02 -.324E+02 0.831E-03 -.493E-01 -.506E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50970 7.79074 0.68174 -0.005262 0.020979 0.014741
6.51220 9.75509 4.81866 -0.002597 0.011736 -0.004019
0.76308 7.78563 2.09155 -0.010747 0.020587 -0.000560
0.76666 9.71221 3.45142 -0.026969 -0.003820 0.015802
6.59233 13.71962 4.75564 -0.023759 0.003497 0.011385
0.80843 13.63608 3.31918 0.119851 0.029259 0.024945
6.52629 11.61507 0.71210 -0.007244 -0.011736 -0.024588
6.47960 5.81780 4.79318 0.001540 -0.011213 -0.012241
0.77248 11.62251 2.11085 0.012877 -0.050849 -0.066585
0.73173 5.79858 3.40099 0.000455 0.000826 0.003912
2.71945 16.76795 5.59031 -0.113637 0.018179 0.109763
6.51128 7.79912 6.12277 0.000850 0.009752 0.012954
6.51678 9.72878 10.17070 0.002915 0.004840 -0.017130
0.76600 7.83201 7.52241 -0.006840 -0.007753 -0.022744
0.76980 9.82284 8.79766 -0.005616 -0.018346 0.032765
6.51700 13.61179 10.30846 0.038161 0.045555 -0.032015
0.78386 13.75504 8.92508 0.019950 -0.061187 -0.012480
6.52041 11.75398 6.08889 -0.006149 -0.015424 -0.007106
6.48028 5.79886 10.21605 0.002224 0.005084 -0.007060
0.77083 11.82457 7.49929 -0.019865 0.003540 0.028914
0.73486 5.82989 8.82960 -0.001551 -0.003358 0.009259
2.67559 7.78848 0.68021 0.008768 0.003088 0.020144
2.67758 9.78469 4.82487 0.018026 -0.052686 -0.069691
4.59036 7.79466 2.09172 0.013286 0.020337 -0.004366
4.59338 9.72241 3.45410 0.033996 -0.007411 -0.005198
2.74192 13.73627 4.70964 0.036844 0.125433 0.138554
4.68238 13.65583 3.33079 -0.113232 0.121278 0.056170
2.69618 11.60523 0.73516 0.026880 -0.023877 0.031575
2.64708 5.82360 4.79165 0.002414 -0.014964 -0.017348
4.62465 11.63384 2.11067 -0.010938 -0.009124 0.015102
4.56332 5.80591 3.40171 0.002529 0.008661 0.000092
2.67559 7.81544 6.11207 0.004840 -0.039060 0.044137
2.68054 9.72823 10.17994 0.012744 0.016622 -0.025039
4.58967 7.81110 7.51622 0.009810 0.012631 -0.007018
4.59497 9.78958 8.80347 0.016404 -0.009153 0.029573
2.69493 13.58752 10.33509 -0.011687 0.038736 0.009993
4.58904 13.69495 8.90625 -0.010318 0.106747 -0.046094
2.68328 11.78339 6.08584 0.016434 0.068475 -0.008137
2.64965 5.79813 10.21745 -0.000155 -0.017143 -0.013594
4.59718 11.77296 7.49599 0.025877 0.024642 0.015167
4.56354 5.81672 8.82764 0.003832 -0.003784 0.007228
4.50347 16.76261 8.11231 -0.117778 0.115817 -0.091877
2.77768 15.07386 5.62899 0.043140 -0.244400 -0.280420
0.85731 14.93371 2.26388 -0.024017 -0.005859 0.018260
2.56476 4.52061 5.86011 -0.013291 0.015806 0.002342
0.64655 4.48916 2.34034 -0.003016 0.008732 0.014767
2.79119 14.91091 0.51539 0.022516 -0.003515 0.007718
0.97798 15.27903 8.41770 -0.078909 0.061610 -0.084565
2.56311 4.49314 0.44551 -0.007644 -0.001434 -0.009936
0.64869 4.54564 7.73885 -0.006425 0.013058 0.009791
6.67134 14.97611 5.80615 0.027377 0.004831 0.005608
4.72449 14.96386 2.28247 -0.002247 -0.049631 0.040695
6.39419 4.51548 5.86244 -0.006013 0.002993 -0.009688
4.48021 4.49826 2.33860 -0.004681 0.007165 0.014686
6.59586 14.93733 0.48910 0.024290 -0.003452 -0.030578
4.55232 15.10662 8.09004 0.003287 -0.067753 0.036045
6.39539 4.49278 0.44331 -0.002419 0.007555 -0.017416
4.48022 4.52768 7.74282 -0.005449 0.006157 0.012064
0.08525 15.03386 1.61918 -0.016828 0.027516 -0.036953
7.15381 4.43382 6.51497 0.009576 -0.004185 0.006688
1.40461 4.39881 1.68844 0.010141 -0.001891 -0.004995
2.01828 15.05073 1.15180 -0.030568 0.004002 0.017710
0.69502 15.79271 7.61971 0.221165 -0.006435 -0.037802
7.15376 4.40173 1.09472 0.007434 -0.004623 0.005640
1.41085 4.45029 7.09088 0.009647 0.006294 -0.005698
7.21107 15.78634 5.64192 -0.008586 0.014856 0.049161
3.93748 15.07089 1.65594 0.027121 -0.008531 -0.018183
3.32451 4.42682 6.51033 0.011192 0.011337 0.005490
5.23880 4.40809 1.68709 0.004891 -0.004791 -0.003740
5.83119 15.06318 1.14307 -0.010272 0.004155 0.025785
3.32175 4.40440 1.09704 0.007379 -0.004803 0.005389
5.24099 4.43904 7.09213 0.010240 -0.004228 -0.005370
3.30130 19.12190 7.17659 -0.107828 -1.673501 -0.000154
3.33123 17.43385 7.08051 0.094226 -0.080090 0.153332
5.99250 17.23331 7.75890 -0.170015 0.005367 0.066531
2.10863 17.26625 4.16863 -0.010410 0.041362 0.054979
4.23704 17.16863 9.64057 0.009835 -0.015056 -0.168008
1.07125 16.76625 6.21325 0.146319 -0.044090 0.047924
3.34276 20.05528 7.13925 0.063285 1.865549 -0.004130
4.29935 17.08649 5.02479 -0.181609 -0.355488 -0.020250
-----------------------------------------------------------------------------------
total drift: 0.037506 0.016164 0.082493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7655479963 eV
energy without entropy= -445.6856634685 energy(sigma->0) = -445.73891982
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.712
3 0.724 0.925 0.057 1.706
4 0.723 0.933 0.062 1.719
5 0.706 0.920 0.170 1.796
6 0.714 0.918 0.154 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.883 0.453 1.929
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.918 0.060 1.702
16 0.716 0.912 0.153 1.782
17 0.707 0.913 0.181 1.801
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.913 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.928 0.061 1.712
24 0.725 0.923 0.056 1.704
25 0.723 0.932 0.062 1.718
26 0.705 0.915 0.179 1.799
27 0.715 0.908 0.151 1.774
28 0.727 0.942 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.922 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.909 0.174 1.789
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.627 0.943 0.473 2.044
43 1.241 2.954 0.005 4.201
44 1.248 2.938 0.009 4.195
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.241 2.954 0.009 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.194
56 1.238 2.967 0.005 4.209
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 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.008 0.001 0.153
74 1.015 2.050 0.006 3.071
75 1.475 3.746 0.006 5.226
76 1.473 3.750 0.005 5.228
77 1.474 3.747 0.006 5.227
78 1.471 3.739 0.003 5.213
79 1.470 3.764 0.008 5.242
80 1.478 3.715 0.004 5.197
--------------------------------------------------
tot 61.82 110.32 5.02 177.15
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): 780.482
User time (sec): 778.195
System time (sec): 2.288
Elapsed time (sec): 780.682
Maximum memory used (kb): 1581336.
Average memory used (kb): N/A
Minor page faults: 180479
Major page faults: 0
Voluntary context switches: 9752