iterations/neb0_image02_iter39_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 16:58:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.68 26 2.35 5 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.657 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.360 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.598 0.747- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.024 0.622 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.520- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.03
74 0.461 0.683 0.638- 73 1.03 11 1.68 42 1.69
75 0.803 0.674 0.722- 42 1.61
76 0.376 0.680 0.391- 11 1.59
77 0.560 0.681 0.877- 42 1.60
78 0.132 0.669 0.544- 11 1.62
79 0.436 0.792 0.658- 80 1.65
80 0.572 0.780 0.544- 79 1.65
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)
0.848152230 0.306901470 0.063218870
0.848442540 0.385108040 0.444743500
0.098020220 0.306849720 0.193006310
0.098256040 0.383071970 0.317880300
0.854600150 0.541016650 0.435591350
0.103608940 0.537392160 0.308386390
0.849427900 0.458368870 0.064953500
0.844616510 0.229092870 0.442047360
0.099498950 0.458354270 0.193028020
0.094554790 0.228389750 0.314130570
0.337446540 0.656911720 0.524882970
0.848404320 0.307516160 0.564443600
0.849127760 0.383367630 0.939041040
0.098407650 0.307805380 0.693490480
0.099283240 0.385881190 0.812233110
0.849452320 0.537191710 0.948547620
0.099419580 0.541154640 0.823166690
0.850002700 0.464008890 0.562662390
0.844679690 0.228328840 0.942667120
0.098851120 0.464784080 0.693224250
0.094713290 0.229142590 0.814986940
0.348019530 0.306883180 0.063257100
0.348613240 0.385020670 0.444457880
0.598077990 0.306843760 0.192860300
0.598797160 0.382996480 0.317780150
0.355083770 0.539113300 0.432820150
0.605615880 0.537720120 0.308210770
0.349768750 0.458176960 0.065976090
0.344671520 0.228947060 0.441953490
0.600224300 0.458500260 0.193502020
0.594654730 0.228424230 0.314029200
0.348266090 0.307386100 0.564358210
0.349032950 0.383412490 0.939429060
0.598319250 0.307692270 0.693354220
0.598998350 0.385633730 0.812320260
0.347743750 0.536663180 0.950377790
0.596724750 0.539071470 0.824542600
0.349218410 0.463715200 0.563357470
0.344622750 0.228303990 0.942762540
0.599783620 0.464036130 0.692396170
0.594636400 0.229092720 0.814995710
0.601710120 0.658217910 0.742482620
0.360444190 0.593052160 0.519214490
0.111540390 0.589641640 0.212308850
0.333748620 0.177718750 0.541349380
0.083507490 0.176715260 0.215996010
0.361834270 0.588676310 0.046333980
0.121731510 0.597730420 0.747216900
0.333581040 0.176702360 0.041072270
0.083766300 0.178220790 0.714750290
0.847943310 0.594988570 0.521814820
0.613838270 0.589437780 0.210975870
0.833631120 0.177937660 0.541616300
0.583719710 0.176738580 0.215927160
0.861830750 0.589386520 0.044464580
0.593102760 0.594062570 0.742886300
0.833748720 0.176752300 0.041040890
0.583653420 0.178133160 0.714877870
0.011871640 0.593196990 0.151903680
0.932901950 0.174675070 0.601779650
0.182509850 0.173261080 0.155846850
0.261959590 0.593320000 0.105973920
0.023739620 0.622350660 0.736978880
0.932659790 0.173346080 0.101305210
0.183129150 0.174818670 0.654714770
0.942249150 0.621090090 0.520018940
0.512935170 0.593303570 0.151616480
0.432916040 0.174437000 0.601567730
0.682655010 0.173302710 0.155709770
0.762107530 0.593581370 0.104834550
0.432564250 0.173274040 0.101254970
0.682994740 0.174805820 0.654792610
0.455690610 0.723666320 0.639904090
0.461259730 0.682848010 0.637513290
0.803139310 0.673761190 0.721599540
0.376383510 0.679982200 0.390878220
0.560067530 0.680940270 0.876677570
0.131638530 0.669474700 0.544441830
0.435891680 0.792280470 0.657976250
0.571606540 0.780333360 0.543560430
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)
0.84815223 0.30690147 0.06321887
0.84844254 0.38510804 0.44474350
0.09802022 0.30684972 0.19300631
0.09825604 0.38307197 0.31788030
0.85460015 0.54101665 0.43559135
0.10360894 0.53739216 0.30838639
0.84942790 0.45836887 0.06495350
0.84461651 0.22909287 0.44204736
0.09949895 0.45835427 0.19302802
0.09455479 0.22838975 0.31413057
0.33744654 0.65691172 0.52488297
0.84840432 0.30751616 0.56444360
0.84912776 0.38336763 0.93904104
0.09840765 0.30780538 0.69349048
0.09928324 0.38588119 0.81223311
0.84945232 0.53719171 0.94854762
0.09941958 0.54115464 0.82316669
0.85000270 0.46400889 0.56266239
0.84467969 0.22832884 0.94266712
0.09885112 0.46478408 0.69322425
0.09471329 0.22914259 0.81498694
0.34801953 0.30688318 0.06325710
0.34861324 0.38502067 0.44445788
0.59807799 0.30684376 0.19286030
0.59879716 0.38299648 0.31778015
0.35508377 0.53911330 0.43282015
0.60561588 0.53772012 0.30821077
0.34976875 0.45817696 0.06597609
0.34467152 0.22894706 0.44195349
0.60022430 0.45850026 0.19350202
0.59465473 0.22842423 0.31402920
0.34826609 0.30738610 0.56435821
0.34903295 0.38341249 0.93942906
0.59831925 0.30769227 0.69335422
0.59899835 0.38563373 0.81232026
0.34774375 0.53666318 0.95037779
0.59672475 0.53907147 0.82454260
0.34921841 0.46371520 0.56335747
0.34462275 0.22830399 0.94276254
0.59978362 0.46403613 0.69239617
0.59463640 0.22909272 0.81499571
0.60171012 0.65821791 0.74248262
0.36044419 0.59305216 0.51921449
0.11154039 0.58964164 0.21230885
0.33374862 0.17771875 0.54134938
0.08350749 0.17671526 0.21599601
0.36183427 0.58867631 0.04633398
0.12173151 0.59773042 0.74721690
0.33358104 0.17670236 0.04107227
0.08376630 0.17822079 0.71475029
0.84794331 0.59498857 0.52181482
0.61383827 0.58943778 0.21097587
0.83363112 0.17793766 0.54161630
0.58371971 0.17673858 0.21592716
0.86183075 0.58938652 0.04446458
0.59310276 0.59406257 0.74288630
0.83374872 0.17675230 0.04104089
0.58365342 0.17813316 0.71487787
0.01187164 0.59319699 0.15190368
0.93290195 0.17467507 0.60177965
0.18250985 0.17326108 0.15584685
0.26195959 0.59332000 0.10597392
0.02373962 0.62235066 0.73697888
0.93265979 0.17334608 0.10130521
0.18312915 0.17481867 0.65471477
0.94224915 0.62109009 0.52001894
0.51293517 0.59330357 0.15161648
0.43291604 0.17443700 0.60156773
0.68265501 0.17330271 0.15570977
0.76210753 0.59358137 0.10483455
0.43256425 0.17327404 0.10125497
0.68299474 0.17480582 0.65479261
0.45569061 0.72366632 0.63990409
0.46125973 0.68284801 0.63751329
0.80313931 0.67376119 0.72159954
0.37638351 0.67998220 0.39087822
0.56006753 0.68094027 0.87667757
0.13163853 0.66947470 0.54444183
0.43589168 0.79228047 0.65797625
0.57160654 0.78033336 0.54356043
position of ions in cartesian coordinates (Angst):
6.49947535 7.77264801 0.68511933
6.50170003 9.75332324 4.81980094
0.75113875 7.77133738 2.09165956
0.75294586 9.70175733 3.44495146
6.54888641 13.70189588 4.72061671
0.79396567 13.61010132 3.34206349
6.50925094 11.60874168 0.70391797
6.47238078 5.80205184 4.79058217
0.76247040 11.60837191 2.09189484
0.72458281 5.78424449 3.40431466
2.58588658 16.63707760 5.68829322
6.50140714 7.78821577 6.11702205
6.50695094 9.70924527 10.17663190
0.75410766 7.79554061 7.51553664
0.76081740 9.77290419 8.80238139
6.50943807 13.60502469 10.27965718
0.76186218 13.70539064 8.92087144
6.51365569 11.75158195 6.09771861
6.47286493 5.78270187 10.21592867
0.75750602 11.77121457 7.51265144
0.72579741 5.80331106 8.83222537
2.66690846 7.77218479 0.68553364
2.67145812 9.75111049 4.81670560
4.58313145 7.77118643 2.09007721
4.58864252 9.69984545 3.44386611
2.72104244 13.65369126 4.69058450
4.64089505 13.61840730 3.34016025
2.68031291 11.60388132 0.71500004
2.64125232 5.79835903 4.78956488
4.59957883 11.61206928 2.09703170
4.55689866 5.78511773 3.40321609
2.66879787 7.78492185 6.11609665
2.67467440 9.71038140 10.18083697
4.58498024 7.79267597 7.51405995
4.59018426 9.76663697 8.80332586
2.66479513 13.59163903 10.29949121
4.57276143 13.65263186 8.93578254
2.67609560 11.74414390 6.10525138
2.64087860 5.78207251 10.21696276
4.59620186 11.75227184 7.50367732
4.55675820 5.80204805 8.83232041
4.61096482 16.67015843 8.04647720
2.76211987 15.01975761 5.62686242
0.85474516 14.93338210 2.30084621
2.55754905 4.50094061 5.86674398
0.63992625 4.47552602 2.34080492
2.77277219 14.90893396 0.50213339
0.93284073 15.13824016 8.09778382
2.55626487 4.47519931 0.44511087
0.64190953 4.51365537 7.74593473
6.49787438 15.06879952 5.65504288
4.70390405 14.92821910 2.28640036
6.38819864 4.50648476 5.86963666
4.47310251 4.47611662 2.34005877
6.60429522 14.92692088 0.48187421
4.54500576 15.04534746 8.05085198
6.38909982 4.47646410 0.44477080
4.47259452 4.51143604 7.74731735
0.09097356 15.02342561 1.64621968
7.14892093 4.42385576 6.52164253
1.39859123 4.38804476 1.68895283
2.00742253 15.02654098 1.14846692
0.18191908 15.76177729 7.98683174
7.14706524 4.39019749 1.09787090
1.40333699 4.42749260 7.09531419
7.22054946 15.72985184 5.63558046
3.93067350 15.02612487 1.64310721
3.31747891 4.41782635 6.51934590
5.23125361 4.38909909 1.68746726
5.84010621 15.03316049 1.13611928
3.31478310 4.38837299 1.09732644
5.23385699 4.42716716 7.09615776
3.49200271 18.32771795 6.93480700
3.53467944 17.29394527 6.90889728
6.15453685 17.06381065 7.82016183
2.88426448 17.22136519 4.23604890
4.29185349 17.24562947 9.50078276
1.00875922 16.95525015 5.90025767
3.34028153 20.06545364 7.13065970
4.38027808 19.76287874 5.89070571
--------------------------------------------------------------------------------------------------------
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 810193. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9178. 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 2334
Maximum index for augmentation-charges 4213 (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) : 0.2097272E+04 (-0.1159956E+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 = 22060.84082989
-Hartree energ DENC = -36243.52218383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78993183
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02696605
eigenvalues EBANDS = -529.95106074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.27183608 eV
energy without entropy = 2097.24487003 energy(sigma->0) = 2097.26284740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237016E+04 (-0.2149658E+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 = 22060.84082989
-Hartree energ DENC = -36243.52218383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78993183
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00501081
eigenvalues EBANDS = -2766.94500232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74406075 eV
energy without entropy = -139.74907155 energy(sigma->0) = -139.74573101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3224147E+03 (-0.3186786E+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 = 22060.84082989
-Hartree energ DENC = -36243.52218383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78993183
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00784769
eigenvalues EBANDS = -3089.36253862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.15876016 eV
energy without entropy = -462.16660785 energy(sigma->0) = -462.16137606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1352481E+02 (-0.1333983E+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 = 22060.84082989
-Hartree energ DENC = -36243.52218383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78993183
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02921027
eigenvalues EBANDS = -3102.85029292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.68357242 eV
energy without entropy = -475.65436215 energy(sigma->0) = -475.67383566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4789267E+00 (-0.4785553E+00)
number of electron 325.9999727 magnetization
augmentation part 12.3513418 magnetization
Broyden mixing:
rms(total) = 0.43412E+01 rms(broyden)= 0.43381E+01
rms(prec ) = 0.45466E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36243.52218383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78993183
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02965718
eigenvalues EBANDS = -3103.32877274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.16249915 eV
energy without entropy = -476.13284197 energy(sigma->0) = -476.15261342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1952728E+02 (-0.1946426E+02)
number of electron 325.9999773 magnetization
augmentation part 7.8834740 magnetization
Broyden mixing:
rms(total) = 0.40921E+01 rms(broyden)= 0.40902E+01
rms(prec ) = 0.44908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
0.5427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36630.82124534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.09645062
PAW double counting = 19962.98449515 -19294.59979601
entropy T*S EENTRO = 0.01926777
eigenvalues EBANDS = -2717.03709540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.63521911 eV
energy without entropy = -456.65448688 energy(sigma->0) = -456.64164170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4323972E+01 (-0.4277598E+01)
number of electron 325.9999759 magnetization
augmentation part 9.6129250 magnetization
Broyden mixing:
rms(total) = 0.22000E+01 rms(broyden)= 0.21975E+01
rms(prec ) = 0.23418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
1.1625 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36669.46868448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51331080
PAW double counting = 23606.34881583 -22935.91843769
entropy T*S EENTRO = -0.02194077
eigenvalues EBANDS = -2674.48701504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.31124725 eV
energy without entropy = -452.28930648 energy(sigma->0) = -452.30393366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6970075E+01 (-0.9776770E+00)
number of electron 325.9999749 magnetization
augmentation part 9.4794880 magnetization
Broyden mixing:
rms(total) = 0.11104E+01 rms(broyden)= 0.11093E+01
rms(prec ) = 0.11996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
0.3896 0.9576 1.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36715.17808121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37115995
PAW double counting = 29111.68045089 -28442.20453732
entropy T*S EENTRO = -0.06617890
eigenvalues EBANDS = -2625.66669018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34117268 eV
energy without entropy = -445.27499378 energy(sigma->0) = -445.31911304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8001409E+00 (-0.3142459E+01)
number of electron 325.9999733 magnetization
augmentation part 8.9430612 magnetization
Broyden mixing:
rms(total) = 0.94820E+00 rms(broyden)= 0.93979E+00
rms(prec ) = 0.97794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
1.8052 0.9678 0.3889 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36743.45298027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84188702
PAW double counting = 34246.49846415 -33577.85697241
entropy T*S EENTRO = 0.03838353
eigenvalues EBANDS = -2602.93279963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14131353 eV
energy without entropy = -446.17969705 energy(sigma->0) = -446.15410804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6214317E+00 (-0.1363730E+00)
number of electron 325.9999735 magnetization
augmentation part 8.8967968 magnetization
Broyden mixing:
rms(total) = 0.83600E+00 rms(broyden)= 0.83575E+00
rms(prec ) = 0.87926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
1.4898 1.4898 0.3961 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36745.43693556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.01818275
PAW double counting = 34398.94289207 -33730.05397059
entropy T*S EENTRO = 0.00353085
eigenvalues EBANDS = -2600.71628545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51988185 eV
energy without entropy = -445.52341270 energy(sigma->0) = -445.52105880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1113978E+01 (-0.2882641E+00)
number of electron 325.9999747 magnetization
augmentation part 9.4363339 magnetization
Broyden mixing:
rms(total) = 0.60455E+00 rms(broyden)= 0.59764E+00
rms(prec ) = 0.66482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.3343 1.0549 1.0549 0.3939 0.8016 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36749.59838374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.46692721
PAW double counting = 33785.73481093 -33116.02556815
entropy T*S EENTRO = -0.07868605
eigenvalues EBANDS = -2595.62770826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40590398 eV
energy without entropy = -444.32721793 energy(sigma->0) = -444.37967529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1714658E+00 (-0.3759222E+00)
number of electron 325.9999731 magnetization
augmentation part 8.9936948 magnetization
Broyden mixing:
rms(total) = 0.41822E+00 rms(broyden)= 0.41050E+00
rms(prec ) = 0.45252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9775
2.3733 1.1696 1.1696 0.7354 0.7354 0.3945 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36757.82122060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18243642
PAW double counting = 35071.42318863 -34401.98335658
entropy T*S EENTRO = 0.00617217
eigenvalues EBANDS = -2589.10729389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57736976 eV
energy without entropy = -444.58354193 energy(sigma->0) = -444.57942715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2295259E+00 (-0.1366197E-01)
number of electron 325.9999734 magnetization
augmentation part 9.0306089 magnetization
Broyden mixing:
rms(total) = 0.24316E+00 rms(broyden)= 0.24312E+00
rms(prec ) = 0.27204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9553
2.3315 1.3361 1.0822 0.7822 0.7822 0.3935 0.4673 0.4673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36760.59511609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13327428
PAW double counting = 35001.09406852 -34331.56821151
entropy T*S EENTRO = -0.01703476
eigenvalues EBANDS = -2586.11752839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34784386 eV
energy without entropy = -444.33080910 energy(sigma->0) = -444.34216561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2807781E-01 (-0.4664150E-01)
number of electron 325.9999739 magnetization
augmentation part 9.1715519 magnetization
Broyden mixing:
rms(total) = 0.93833E-01 rms(broyden)= 0.89506E-01
rms(prec ) = 0.94562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9659
2.3106 1.1544 1.1544 0.9632 0.9632 0.7095 0.3942 0.5215 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36762.72429189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02474494
PAW double counting = 34878.89830349 -34209.30050003
entropy T*S EENTRO = -0.01866436
eigenvalues EBANDS = -2583.92206228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31976605 eV
energy without entropy = -444.30110169 energy(sigma->0) = -444.31354460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2819443E-01 (-0.1126952E-01)
number of electron 325.9999736 magnetization
augmentation part 9.0955410 magnetization
Broyden mixing:
rms(total) = 0.13245E+00 rms(broyden)= 0.13193E+00
rms(prec ) = 0.14669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.5443 1.6836 1.6836 0.9440 0.9440 0.7997 0.7997 0.3942 0.4733 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36765.12953325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16534185
PAW double counting = 34941.17125161 -34271.62508986
entropy T*S EENTRO = -0.02710154
eigenvalues EBANDS = -2581.62553339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34796049 eV
energy without entropy = -444.32085895 energy(sigma->0) = -444.33892664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7378056E-02 (-0.1728659E-01)
number of electron 325.9999739 magnetization
augmentation part 9.1666172 magnetization
Broyden mixing:
rms(total) = 0.55788E-01 rms(broyden)= 0.53162E-01
rms(prec ) = 0.59727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.2996 2.2996 1.2943 1.2943 0.8932 0.8932 0.6831 0.6831 0.3944 0.4804
0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36771.93522396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30888196
PAW double counting = 34918.01370187 -34248.45095998
entropy T*S EENTRO = -0.02284551
eigenvalues EBANDS = -2574.97684090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34058243 eV
energy without entropy = -444.31773692 energy(sigma->0) = -444.33296726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7499413E-02 (-0.4331120E-03)
number of electron 325.9999739 magnetization
augmentation part 9.1646595 magnetization
Broyden mixing:
rms(total) = 0.38641E-01 rms(broyden)= 0.38606E-01
rms(prec ) = 0.43374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
2.4273 1.7859 1.5623 1.2341 0.9924 0.9924 0.7240 0.7240 0.4757 0.4757
0.3943 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36772.48471322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30454017
PAW double counting = 34896.46853037 -34226.88857994
entropy T*S EENTRO = -0.02044086
eigenvalues EBANDS = -2574.45012246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34808184 eV
energy without entropy = -444.32764099 energy(sigma->0) = -444.34126822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7905443E-03 (-0.1460495E-03)
number of electron 325.9999738 magnetization
augmentation part 9.1522951 magnetization
Broyden mixing:
rms(total) = 0.89748E-02 rms(broyden)= 0.84528E-02
rms(prec ) = 0.10138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
2.6061 1.8046 1.5892 1.1555 1.1555 1.0012 0.8582 0.8582 0.7224 0.7224
0.3943 0.4756 0.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36773.12549656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34076754
PAW double counting = 34912.17584210 -34242.60382763
entropy T*S EENTRO = -0.01844134
eigenvalues EBANDS = -2573.83883951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34729130 eV
energy without entropy = -444.32884996 energy(sigma->0) = -444.34114419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1957598E-02 (-0.4824530E-04)
number of electron 325.9999739 magnetization
augmentation part 9.1583042 magnetization
Broyden mixing:
rms(total) = 0.21823E-01 rms(broyden)= 0.21791E-01
rms(prec ) = 0.24783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
2.8601 2.3385 1.7554 1.7554 1.0930 1.0930 0.8081 0.8081 0.7984 0.7615
0.7615 0.3943 0.4755 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36774.19088990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36783185
PAW double counting = 34914.75907313 -34245.18580798
entropy T*S EENTRO = -0.01898401
eigenvalues EBANDS = -2572.80317608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34924890 eV
energy without entropy = -444.33026488 energy(sigma->0) = -444.34292089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1148448E-02 (-0.3539256E-04)
number of electron 325.9999738 magnetization
augmentation part 9.1472381 magnetization
Broyden mixing:
rms(total) = 0.34655E-02 rms(broyden)= 0.26651E-02
rms(prec ) = 0.36789E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
2.9681 2.4791 1.7815 1.7815 1.1457 1.1457 0.7959 0.7959 0.4756 0.4756
0.3943 0.8640 0.7330 0.7330 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36775.42486818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40056145
PAW double counting = 34923.00748988 -34253.43821113
entropy T*S EENTRO = -0.01849685
eigenvalues EBANDS = -2571.59957660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35039735 eV
energy without entropy = -444.33190049 energy(sigma->0) = -444.34423173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1240318E-02 (-0.2037002E-04)
number of electron 325.9999738 magnetization
augmentation part 9.1475334 magnetization
Broyden mixing:
rms(total) = 0.22052E-02 rms(broyden)= 0.21874E-02
rms(prec ) = 0.28502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
3.1175 2.5323 1.8016 1.8016 1.1639 1.1639 0.3943 0.4756 0.4756 0.8226
0.8226 0.9422 0.9422 0.7511 0.7511 0.7371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36775.85834612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40179883
PAW double counting = 34919.53449978 -34249.96453333
entropy T*S EENTRO = -0.01851188
eigenvalues EBANDS = -2571.16924903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35163766 eV
energy without entropy = -444.33312578 energy(sigma->0) = -444.34546704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9046121E-03 (-0.1418318E-04)
number of electron 325.9999738 magnetization
augmentation part 9.1507968 magnetization
Broyden mixing:
rms(total) = 0.60740E-02 rms(broyden)= 0.60567E-02
rms(prec ) = 0.67562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
3.5600 2.7823 2.3929 1.6106 1.6106 1.1554 1.1554 0.3943 0.4756 0.4756
0.7975 0.7975 0.9114 0.9114 0.7323 0.7323 0.6975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36776.25690556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39442244
PAW double counting = 34913.60196996 -34244.02990862
entropy T*S EENTRO = -0.01846129
eigenvalues EBANDS = -2570.76636330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35254228 eV
energy without entropy = -444.33408099 energy(sigma->0) = -444.34638851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6622429E-03 (-0.1304172E-04)
number of electron 325.9999738 magnetization
augmentation part 9.1450358 magnetization
Broyden mixing:
rms(total) = 0.84630E-02 rms(broyden)= 0.83638E-02
rms(prec ) = 0.92385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
5.4115 2.7999 2.4629 1.7562 1.7562 1.0907 1.0907 0.9873 0.9873 0.4756
0.4756 0.3943 0.8072 0.8072 0.9367 0.7504 0.7504 0.7169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36776.74612916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40570473
PAW double counting = 34921.50471610 -34251.93667384
entropy T*S EENTRO = -0.01887686
eigenvalues EBANDS = -2570.28464958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35320452 eV
energy without entropy = -444.33432766 energy(sigma->0) = -444.34691223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1490069E-03 (-0.5321241E-05)
number of electron 325.9999738 magnetization
augmentation part 9.1473303 magnetization
Broyden mixing:
rms(total) = 0.27760E-02 rms(broyden)= 0.27560E-02
rms(prec ) = 0.30076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
5.6654 2.9501 2.5269 1.7852 1.7852 1.1622 1.1622 1.0657 1.0657 0.3943
0.4756 0.4756 0.7895 0.7895 0.7448 0.7448 0.8635 0.8635 0.7217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36776.98631564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40472018
PAW double counting = 34920.73756959 -34251.16830899
entropy T*S EENTRO = -0.01863431
eigenvalues EBANDS = -2570.04508845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35335353 eV
energy without entropy = -444.33471922 energy(sigma->0) = -444.34714209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.7336904E-04 (-0.2734778E-05)
number of electron 325.9999738 magnetization
augmentation part 9.1481625 magnetization
Broyden mixing:
rms(total) = 0.82975E-03 rms(broyden)= 0.79151E-03
rms(prec ) = 0.86061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
5.8050 2.9783 2.5899 1.8000 1.8000 1.1123 1.1123 1.0892 1.0892 0.3943
0.4756 0.4756 0.8041 0.8041 0.9191 0.7979 0.7979 0.7815 0.7815 0.6993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36777.04831717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40420585
PAW double counting = 34921.08032189 -34251.51050596
entropy T*S EENTRO = -0.01856780
eigenvalues EBANDS = -2569.98326779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35342689 eV
energy without entropy = -444.33485909 energy(sigma->0) = -444.34723763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2860294E-04 (-0.2945531E-06)
number of electron 325.9999738 magnetization
augmentation part 9.1482219 magnetization
Broyden mixing:
rms(total) = 0.53792E-03 rms(broyden)= 0.53222E-03
rms(prec ) = 0.58316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
6.3640 2.6591 2.6591 1.8713 1.8713 1.4724 1.4724 1.1537 1.1537 1.1739
0.3943 0.4756 0.4756 0.7983 0.7983 0.8849 0.8849 0.7528 0.7528 0.9025
0.7137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36777.07143908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40441187
PAW double counting = 34921.37591533 -34251.80626947
entropy T*S EENTRO = -0.01855916
eigenvalues EBANDS = -2569.96021908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35345550 eV
energy without entropy = -444.33489634 energy(sigma->0) = -444.34726911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4130959E-04 (-0.5250654E-06)
number of electron 325.9999738 magnetization
augmentation part 9.1482691 magnetization
Broyden mixing:
rms(total) = 0.45852E-03 rms(broyden)= 0.45578E-03
rms(prec ) = 0.50277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
6.8299 2.7153 2.7153 2.1863 1.8023 1.8023 1.2187 1.2187 1.0742 1.0742
0.3943 0.4756 0.4756 0.7991 0.7991 0.9116 0.9116 0.7492 0.7492 0.9008
0.9008 0.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36777.12252789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40465706
PAW double counting = 34920.92127344 -34251.35151409
entropy T*S EENTRO = -0.01854494
eigenvalues EBANDS = -2569.90954448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35349681 eV
energy without entropy = -444.33495187 energy(sigma->0) = -444.34731516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2182015E-04 (-0.1404704E-06)
number of electron 325.9999738 magnetization
augmentation part 9.1481118 magnetization
Broyden mixing:
rms(total) = 0.23706E-03 rms(broyden)= 0.23564E-03
rms(prec ) = 0.25641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
6.9217 2.7920 2.7920 2.5734 1.7486 1.7486 1.1909 1.1909 1.1545 1.1545
0.3943 0.4756 0.4756 1.0243 1.0243 0.7980 0.7980 0.7532 0.7532 0.8231
0.8231 0.7919 0.7085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36777.12507944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40394931
PAW double counting = 34920.86442804 -34251.29433604
entropy T*S EENTRO = -0.01855333
eigenvalues EBANDS = -2569.90663127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35351863 eV
energy without entropy = -444.33496530 energy(sigma->0) = -444.34733419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8505871E-05 (-0.2005722E-06)
number of electron 325.9999738 magnetization
augmentation part 9.1481118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.84082989
-Hartree energ DENC = -36777.13285886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40380022
PAW double counting = 34920.52833427 -34250.95801545
entropy T*S EENTRO = -0.01854881
eigenvalues EBANDS = -2569.89894260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35352713 eV
energy without entropy = -444.33497833 energy(sigma->0) = -444.34734420
--------------------------------------------------------------------------------------------------------
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 -89.6032 2 -89.6476 3 -89.6034 4 -89.6138 5 -89.7394
6 -89.7540 7 -89.4748 8 -89.9477 9 -89.4757 10 -89.9407
11 -90.5070 12 -89.5754 13 -89.6161 14 -89.5813 15 -89.6625
16 -89.7373 17 -89.7388 18 -89.5866 19 -89.9373 20 -89.5978
21 -89.9479 22 -89.6012 23 -89.6569 24 -89.6029 25 -89.6142
26 -89.8689 27 -89.7232 28 -89.4491 29 -89.9499 30 -89.4664
31 -89.9398 32 -89.5785 33 -89.6158 34 -89.5801 35 -89.6609
36 -89.6822 37 -89.8516 38 -89.6159 39 -89.9374 40 -89.6172
41 -89.9468 42 -90.4507 43 -76.5199 44 -76.5938 45 -76.7411
46 -76.7457 47 -76.5255 48 -76.3345 49 -76.7450 50 -76.7443
51 -76.3112 52 -76.5487 53 -76.7384 54 -76.7428 55 -76.5641
56 -76.5166 57 -76.7440 58 -76.7393 59 -39.8062 60 -40.0495
61 -40.0829 62 -39.7579 63 -40.1887 64 -40.0787 65 -40.0533
66 -40.1827 67 -39.7288 68 -40.0545 69 -40.0795 70 -39.7353
71 -40.0811 72 -40.0486 73 -38.5839 74 -68.3308 75 -80.8511
76 -80.5758 77 -80.5416 78 -81.0090 79 -79.8269 80 -79.6380
E-fermi : -0.5815 XC(G=0): -5.5598 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.1718 2.00000
3 -24.6361 2.00000
4 -24.5669 2.00000
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133 -3.2445 2.00000
134 -3.2216 2.00000
135 -3.2141 2.00000
136 -2.9551 2.00000
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142 -2.2574 2.00000
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144 -2.1083 2.00000
145 -2.0957 2.00000
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149 -2.0155 2.00000
150 -2.0041 2.00000
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160 -1.2150 2.00007
161 -1.0196 2.00825
162 -0.7563 2.01316
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174 1.2306 -0.00000
175 1.2814 -0.00000
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178 1.6048 -0.00000
179 1.7577 -0.00000
180 1.7975 -0.00000
181 1.9213 -0.00000
182 1.9259 -0.00000
183 2.2972 -0.00000
184 2.3040 -0.00000
185 2.3822 -0.00000
186 2.4555 -0.00000
187 2.4623 -0.00000
188 2.5001 -0.00000
189 2.6242 -0.00000
190 2.6748 -0.00000
191 2.6913 -0.00000
192 2.7210 -0.00000
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197 3.0488 -0.00000
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199 3.2066 -0.00000
200 3.3918 -0.00000
201 3.4085 -0.00000
202 3.4163 -0.00000
203 3.4297 -0.00000
204 3.4496 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2733 2.00000
2 -25.1722 2.00000
3 -24.6355 2.00000
4 -24.5664 2.00000
5 -23.9658 2.00000
6 -21.3253 2.00000
7 -21.3231 2.00000
8 -21.2923 2.00000
9 -21.2901 2.00000
10 -21.2054 2.00000
11 -21.1863 2.00000
12 -20.8926 2.00000
13 -20.6606 2.00000
14 -20.6339 2.00000
15 -20.6311 2.00000
16 -20.6289 2.00000
17 -20.5910 2.00000
18 -20.5885 2.00000
19 -20.5434 2.00000
20 -20.5367 2.00000
21 -20.3947 2.00000
22 -20.3657 2.00000
23 -16.4464 2.00000
24 -11.5985 2.00000
25 -11.5852 2.00000
26 -11.0044 2.00000
27 -10.9575 2.00000
28 -10.7875 2.00000
29 -10.7025 2.00000
30 -10.5940 2.00000
31 -10.5771 2.00000
32 -10.5502 2.00000
33 -10.4119 2.00000
34 -10.3523 2.00000
35 -10.2811 2.00000
36 -10.1391 2.00000
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38 -10.0455 2.00000
39 -10.0092 2.00000
40 -9.6026 2.00000
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42 -9.4479 2.00000
43 -9.3865 2.00000
44 -9.3231 2.00000
45 -9.2567 2.00000
46 -9.1610 2.00000
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48 -9.1180 2.00000
49 -9.0777 2.00000
50 -8.5853 2.00000
51 -8.4719 2.00000
52 -8.4227 2.00000
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55 -8.1366 2.00000
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140 -2.8520 2.00000
141 -2.8425 2.00000
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143 -2.6845 2.00000
144 -2.6418 2.00000
145 -2.5696 2.00000
146 -2.4834 2.00000
147 -2.4135 2.00000
148 -2.2547 2.00000
149 -2.0973 2.00000
150 -2.0938 2.00000
151 -2.0409 2.00000
152 -1.9911 2.00000
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162 -1.4784 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6359 2.00000
4 -24.5666 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28018.79633-33432.49616 27474.47514 69.43228 -59.37196 -134.94759
Hartree 32449.21285-27160.91448 31488.78618 62.22762 -71.23209 -84.20676
E(xc) -1327.92845 -1329.50865 -1327.35112 0.08998 0.01043 -0.20190
Local -64716.83161 56315.71745-63190.85058 -146.06696 137.24508 196.70970
n-local 896.87422 907.01456 909.22192 -2.75869 2.07053 0.37405
augment -26.06197 -17.56373 -26.12276 1.64472 -1.31232 5.08044
Kinetic 4558.08873 4555.73738 4507.60710 15.38258 -8.01561 15.86801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2932460 -17.4569757 -19.6774638 -0.0484684 -0.6059376 -1.3240612
in kB -2.5086539 -13.2979768 -14.9894496 -0.0369212 -0.4615774 -1.0086131
external PRESSURE = -10.2653601 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.476E+02 -.116E+03 -.118E+02 -.535E+02 0.122E+03 0.108E+02 0.598E+01 -.529E+01 0.102E+01 0.139E-03 -.531E-03 0.428E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.839E+00 -.471E+01 -.120E-04 0.469E-04 -.336E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.832E+00 0.466E+01 0.103E-04 0.197E-03 0.470E-04
-.385E+02 -.115E+03 0.204E+02 0.443E+02 0.121E+03 -.204E+02 -.582E+01 -.563E+01 -.823E-02 -.125E-03 -.564E-03 0.448E-04
0.378E+02 -.820E+02 0.297E+02 -.430E+02 0.829E+02 -.341E+02 0.516E+01 -.907E+00 0.442E+01 0.119E-03 -.344E-03 0.785E-04
-.412E+02 0.108E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.389E-04 0.208E-03 -.283E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.845E+00 0.471E+01 -.215E-04 0.599E-04 -.432E-04
0.348E+02 -.848E+02 -.334E+02 -.399E+02 0.858E+02 0.378E+02 0.505E+01 -.954E+00 -.445E+01 0.144E-03 -.379E-03 -.207E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.843E+00 -.470E+01 0.183E-04 0.460E-04 -.129E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.183E-04 0.196E-03 0.642E-04
0.116E+02 -.140E+03 -.117E+02 -.119E+02 0.147E+03 0.119E+02 0.263E+00 -.687E+01 -.155E+00 -.832E-04 -.891E-03 0.196E-03
0.156E+02 -.477E+03 -.198E+02 -.163E+02 0.474E+03 0.208E+02 0.706E+00 0.342E+01 -.943E+00 -.176E-04 -.257E-02 0.345E-03
-.209E+03 -.751E+03 -.555E+02 0.251E+03 0.765E+03 0.485E+02 -.416E+02 -.139E+02 0.689E+01 -.548E-03 -.301E-02 0.594E-03
-.395E+02 -.765E+03 0.332E+03 0.490E+02 0.784E+03 -.376E+03 -.941E+01 -.186E+02 0.434E+02 -.130E-03 -.319E-02 0.410E-03
0.492E+02 -.783E+03 -.328E+03 -.592E+02 0.801E+03 0.372E+03 0.998E+01 -.181E+02 -.431E+02 0.173E-03 -.254E-02 -.265E-03
0.198E+03 -.745E+03 0.514E+02 -.238E+03 0.757E+03 -.448E+02 0.400E+02 -.126E+02 -.668E+01 0.451E-03 -.321E-02 0.277E-03
0.161E+03 -.766E+03 -.198E+03 -.170E+03 0.775E+03 0.208E+03 0.916E+01 -.878E+01 -.109E+02 -.242E-02 0.103E-02 0.441E-02
-.193E+03 -.700E+03 0.247E+03 0.204E+03 0.700E+03 -.259E+03 -.103E+02 0.489E-01 0.122E+02 0.193E-02 -.817E-03 -.247E-02
-----------------------------------------------------------------------------------------------
-.696E+02 0.205E+01 0.584E+01 0.114E-12 -.193E-11 0.000E+00 0.696E+02 -.207E+01 -.589E+01 -.204E-03 -.228E-01 0.376E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49948 7.77265 0.68512 0.002133 0.001190 0.000683
6.50170 9.75332 4.81980 0.004312 0.007780 0.005735
0.75114 7.77134 2.09166 0.003392 0.003910 0.006084
0.75295 9.70176 3.44495 0.002381 0.011280 0.004231
6.54889 13.70190 4.72062 0.010908 -0.021016 -0.007987
0.79397 13.61010 3.34206 -0.048843 -0.032942 -0.026583
6.50925 11.60874 0.70392 0.018774 0.010360 -0.003835
6.47238 5.80205 4.79058 0.000384 0.001203 -0.001788
0.76247 11.60837 2.09189 -0.010371 0.006562 -0.002338
0.72458 5.78424 3.40431 0.001517 -0.000160 0.004986
2.58589 16.63708 5.68829 -0.023670 -0.221384 0.039594
6.50141 7.78822 6.11702 0.000026 -0.000161 0.000612
6.50695 9.70925 10.17663 0.002585 0.018881 0.000166
0.75411 7.79554 7.51554 0.005183 0.008429 0.003039
0.76082 9.77290 8.80238 -0.000658 0.006840 -0.010414
6.50944 13.60502 10.27966 0.018470 -0.020865 0.023053
0.76186 13.70539 8.92087 0.025279 0.075483 -0.029880
6.51366 11.75158 6.09772 0.002699 0.000673 0.007532
6.47286 5.78270 10.21593 0.000393 -0.000199 -0.003894
0.75751 11.77121 7.51265 -0.000050 -0.028446 -0.016270
0.72580 5.80331 8.83223 0.001352 0.002556 0.000645
2.66691 7.77218 0.68553 -0.000993 -0.002055 0.000469
2.67146 9.75111 4.81671 -0.007937 0.003480 0.009846
4.58313 7.77119 2.09008 0.001193 -0.000457 0.002971
4.58864 9.69985 3.44387 -0.004279 0.021437 -0.000391
2.72104 13.65369 4.69058 -0.009633 0.129164 0.085598
4.64090 13.61841 3.34016 0.044387 -0.028922 -0.034168
2.68031 11.60388 0.71500 -0.006230 -0.011327 0.021126
2.64125 5.79836 4.78956 0.001167 0.006568 0.000594
4.59958 11.61207 2.09703 0.020775 0.003233 -0.031730
4.55690 5.78512 3.40322 -0.001488 -0.002803 0.005907
2.66880 7.78492 6.11610 0.002766 0.010277 -0.006777
2.67467 9.71038 10.18084 -0.002267 0.002349 -0.005197
4.58498 7.79268 7.51406 0.000279 0.001716 0.005347
4.59018 9.76664 8.80333 -0.000169 -0.014875 -0.000178
2.66480 13.59164 10.29949 0.024702 -0.038187 0.020824
4.57276 13.65263 8.93578 0.026862 0.013313 -0.001064
2.67610 11.74414 6.10525 -0.008863 -0.064848 0.022690
2.64088 5.78207 10.21696 0.000514 0.000890 -0.004740
4.59620 11.75227 7.50368 -0.005366 -0.040119 -0.016822
4.55676 5.80205 8.83232 0.000139 0.002353 -0.000101
4.61096 16.67016 8.04648 -0.177358 -0.090895 -0.028212
2.76212 15.01976 5.62686 -0.101520 -0.112699 -0.055321
0.85475 14.93338 2.30085 0.012463 0.010673 0.011482
2.55755 4.50094 5.86674 -0.001539 0.004449 -0.004751
0.63993 4.47553 2.34080 -0.001833 -0.001054 0.004807
2.77277 14.90893 0.50213 0.009202 0.015007 -0.004997
0.93284 15.13824 8.09778 -0.249641 0.058475 0.030462
2.55626 4.47520 0.44511 -0.000927 -0.001555 -0.003122
0.64191 4.51366 7.74593 -0.000370 -0.000823 0.005575
6.49787 15.06880 5.65504 -0.029779 -0.011537 0.005957
4.70390 14.92822 2.28640 0.012059 0.005311 0.022334
6.38820 4.50648 5.86964 -0.001352 -0.000521 -0.004627
4.47310 4.47612 2.34006 -0.001635 -0.002263 0.004625
6.60430 14.92692 0.48187 0.005077 0.028875 -0.006953
4.54501 15.04535 8.05085 0.014849 -0.061675 0.060027
6.38910 4.47646 0.44477 -0.002653 -0.001993 -0.003810
4.47259 4.51144 7.74732 -0.000613 -0.000675 0.005870
0.09097 15.02343 1.64622 -0.012330 -0.003183 0.002611
7.14892 4.42386 6.52164 0.005299 0.000137 0.003294
1.39859 4.38804 1.68895 0.005866 0.000041 -0.004146
2.00742 15.02654 1.14847 -0.017040 0.012776 0.021666
0.18192 15.76178 7.98683 0.126151 -0.157635 0.061143
7.14707 4.39020 1.09787 0.005778 0.000025 0.003840
1.40334 4.42749 7.09531 0.005352 -0.001103 -0.003127
7.22055 15.72985 5.63558 -0.003133 0.024467 -0.032577
3.93067 15.02612 1.64311 -0.016264 0.001288 0.002266
3.31748 4.41783 6.51935 0.006020 0.002571 0.003548
5.23125 4.38910 1.68747 0.005401 0.000555 -0.002939
5.84011 15.03316 1.13612 -0.012849 -0.000680 0.001909
3.31478 4.38837 1.09733 0.006249 0.000518 0.005060
5.23386 4.42717 7.09616 0.005775 -0.000580 -0.003332
3.49200 18.32772 6.93481 -0.035152 0.224965 0.042670
3.53468 17.29395 6.90890 0.061970 -0.122861 0.026968
6.15454 17.06381 7.82016 0.082612 0.019643 -0.053797
2.88426 17.22137 4.23605 0.034740 0.095322 -0.050503
4.29185 17.24563 9.50078 0.007287 -0.020829 0.066744
1.00876 16.95525 5.90026 0.076059 -0.051795 -0.093999
3.34028 20.06545 7.13066 0.039218 0.069795 -0.047733
4.38028 19.76288 5.89071 0.046806 0.248301 -0.056485
-----------------------------------------------------------------------------------
total drift: -0.006969 -0.040659 -0.046646
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3535271328 eV
energy without entropy= -444.3349783268 energy(sigma->0) = -444.34734420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.164 1.793
6 0.709 0.928 0.151 1.789
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.928 0.151 1.789
17 0.705 0.923 0.161 1.790
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.149 1.772
20 0.726 0.917 0.055 1.697
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.920 0.165 1.789
27 0.709 0.928 0.152 1.790
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.932 0.153 1.795
37 0.704 0.921 0.167 1.792
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.959 0.490 2.077
43 1.236 2.974 0.005 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.936 0.010 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.236 2.978 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.147 0.004 0.000 0.151
74 0.960 2.272 0.008 3.241
75 1.472 3.755 0.005 5.232
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.549 0.003 5.057
--------------------------------------------------
tot 61.83 110.40 5.01 177.24
total amount of memory used by VASP MPI-rank0 810193. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9178. 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): 778.413
User time (sec): 776.581
System time (sec): 1.832
Elapsed time (sec): 778.522
Maximum memory used (kb): 1583488.
Average memory used (kb): N/A
Minor page faults: 180934
Major page faults: 0
Voluntary context switches: 8870