./iterations/neb0_image09_iter52_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 19:50:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.608 0.542 0.311- 52 1.67 26 2.37 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.588 0.663 0.745- 75 1.59 77 1.60 56 1.67 74 1.68
43 0.337 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.780- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.111 0.626 0.703- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.950 0.622 0.531- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.438 0.753 0.653- 79 0.99
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.785 0.681 0.719- 42 1.59
76 0.266 0.683 0.393- 11 1.62
77 0.546 0.679 0.885- 42 1.60
78 0.141 0.662 0.586- 11 1.78
79 0.437 0.792 0.660- 73 0.99
80 0.552 0.659 0.453- 11 1.69
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)
0.849613470 0.307934120 0.062575020
0.850228830 0.385255660 0.444373700
0.099544600 0.307636600 0.192587940
0.099772250 0.383588030 0.317856720
0.860350470 0.542702120 0.439551840
0.104195720 0.537922100 0.305073390
0.848431560 0.458940160 0.066254760
0.845903950 0.229976190 0.442258460
0.099679460 0.458727120 0.192783250
0.095648530 0.229195700 0.313640660
0.351587200 0.659099690 0.517479590
0.850110370 0.308197880 0.565173560
0.849681170 0.384563230 0.938768820
0.099930390 0.309591330 0.694626700
0.100708420 0.388284610 0.812874080
0.852242420 0.537639540 0.951108660
0.103438170 0.543384730 0.820674020
0.851204930 0.464307080 0.560499970
0.845974630 0.229280710 0.942579450
0.101334650 0.466842150 0.690516490
0.096192820 0.230474130 0.814949230
0.349546980 0.307967890 0.062660040
0.350030530 0.385357910 0.443988770
0.599601400 0.308115920 0.192506280
0.600472910 0.384015170 0.318312980
0.352962670 0.541172000 0.434766400
0.608158760 0.541592500 0.311039620
0.353539260 0.458828990 0.068714000
0.345540660 0.229748510 0.442101570
0.602717550 0.460790460 0.198561230
0.595806100 0.229687780 0.313873390
0.349131310 0.308113400 0.564601640
0.350922660 0.384792120 0.939689180
0.599362530 0.308721870 0.693567720
0.600025740 0.386824830 0.812303240
0.353776060 0.537090820 0.953451690
0.600804920 0.541654740 0.818874260
0.351466720 0.464313850 0.560293030
0.346222350 0.229276760 0.942720780
0.601171730 0.465068170 0.690886390
0.595996190 0.229985940 0.814601040
0.588387900 0.662964780 0.745217190
0.337044540 0.591951090 0.524355560
0.112974850 0.589499060 0.208378620
0.334885500 0.178190020 0.540367190
0.084590250 0.177459340 0.215919650
0.364039170 0.589347740 0.046862580
0.109771380 0.604395910 0.780473220
0.334861900 0.177777700 0.041066380
0.084965930 0.179953240 0.713873350
0.875111560 0.590878350 0.539539690
0.616911520 0.591360580 0.209821090
0.834625170 0.178518280 0.540761410
0.585016260 0.178051090 0.215852790
0.861342750 0.590062370 0.044224620
0.594687300 0.597204160 0.744214310
0.834873820 0.177773760 0.040894880
0.584803040 0.179183640 0.714310130
0.012597860 0.594311180 0.149012620
0.933771230 0.175297580 0.601001570
0.183588230 0.173891760 0.155798730
0.263604940 0.594176740 0.106794290
0.110867910 0.625938480 0.702597280
0.933886460 0.174078500 0.100977030
0.184528690 0.176048100 0.654164160
0.950262950 0.622344210 0.531450780
0.514802570 0.595627900 0.151726730
0.433936570 0.174732600 0.600564690
0.684012410 0.174421900 0.155738880
0.762378220 0.594667600 0.105702490
0.433856610 0.174241730 0.101213350
0.684127140 0.175595830 0.654291570
0.437786680 0.752789060 0.653214750
0.443194210 0.688999470 0.645695950
0.784548460 0.680782640 0.719338720
0.266314880 0.682927460 0.392564850
0.545936560 0.679198570 0.884586770
0.140987050 0.661882160 0.585586440
0.436718610 0.791763780 0.659678780
0.552410590 0.659483430 0.452698720
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)
0.84961347 0.30793412 0.06257502
0.85022883 0.38525566 0.44437370
0.09954460 0.30763660 0.19258794
0.09977225 0.38358803 0.31785672
0.86035047 0.54270212 0.43955184
0.10419572 0.53792210 0.30507339
0.84843156 0.45894016 0.06625476
0.84590395 0.22997619 0.44225846
0.09967946 0.45872712 0.19278325
0.09564853 0.22919570 0.31364066
0.35158720 0.65909969 0.51747959
0.85011037 0.30819788 0.56517356
0.84968117 0.38456323 0.93876882
0.09993039 0.30959133 0.69462670
0.10070842 0.38828461 0.81287408
0.85224242 0.53763954 0.95110866
0.10343817 0.54338473 0.82067402
0.85120493 0.46430708 0.56049997
0.84597463 0.22928071 0.94257945
0.10133465 0.46684215 0.69051649
0.09619282 0.23047413 0.81494923
0.34954698 0.30796789 0.06266004
0.35003053 0.38535791 0.44398877
0.59960140 0.30811592 0.19250628
0.60047291 0.38401517 0.31831298
0.35296267 0.54117200 0.43476640
0.60815876 0.54159250 0.31103962
0.35353926 0.45882899 0.06871400
0.34554066 0.22974851 0.44210157
0.60271755 0.46079046 0.19856123
0.59580610 0.22968778 0.31387339
0.34913131 0.30811340 0.56460164
0.35092266 0.38479212 0.93968918
0.59936253 0.30872187 0.69356772
0.60002574 0.38682483 0.81230324
0.35377606 0.53709082 0.95345169
0.60080492 0.54165474 0.81887426
0.35146672 0.46431385 0.56029303
0.34622235 0.22927676 0.94272078
0.60117173 0.46506817 0.69088639
0.59599619 0.22998594 0.81460104
0.58838790 0.66296478 0.74521719
0.33704454 0.59195109 0.52435556
0.11297485 0.58949906 0.20837862
0.33488550 0.17819002 0.54036719
0.08459025 0.17745934 0.21591965
0.36403917 0.58934774 0.04686258
0.10977138 0.60439591 0.78047322
0.33486190 0.17777770 0.04106638
0.08496593 0.17995324 0.71387335
0.87511156 0.59087835 0.53953969
0.61691152 0.59136058 0.20982109
0.83462517 0.17851828 0.54076141
0.58501626 0.17805109 0.21585279
0.86134275 0.59006237 0.04422462
0.59468730 0.59720416 0.74421431
0.83487382 0.17777376 0.04089488
0.58480304 0.17918364 0.71431013
0.01259786 0.59431118 0.14901262
0.93377123 0.17529758 0.60100157
0.18358823 0.17389176 0.15579873
0.26360494 0.59417674 0.10679429
0.11086791 0.62593848 0.70259728
0.93388646 0.17407850 0.10097703
0.18452869 0.17604810 0.65416416
0.95026295 0.62234421 0.53145078
0.51480257 0.59562790 0.15172673
0.43393657 0.17473260 0.60056469
0.68401241 0.17442190 0.15573888
0.76237822 0.59466760 0.10570249
0.43385661 0.17424173 0.10121335
0.68412714 0.17559583 0.65429157
0.43778668 0.75278906 0.65321475
0.44319421 0.68899947 0.64569595
0.78454846 0.68078264 0.71933872
0.26631488 0.68292746 0.39256485
0.54593656 0.67919857 0.88458677
0.14098705 0.66188216 0.58558644
0.43671861 0.79176378 0.65967878
0.55241059 0.65948343 0.45269872
position of ions in cartesian coordinates (Angst):
6.51067298 7.79880111 0.67814176
6.51538855 9.75706190 4.81579332
0.76282022 7.79126606 2.08712558
0.76456473 9.71482717 3.44469592
6.59295169 13.74458243 4.76353757
0.79846222 13.62352269 3.30615965
6.50161589 11.62321028 0.71802006
6.48224656 5.82442298 4.79286992
0.76385367 11.61781479 2.08924220
0.73296425 5.80465614 3.39900538
2.69424787 16.69249057 5.60806086
6.51448078 7.80548115 6.12493281
6.51119177 9.73952528 10.17368178
0.76577657 7.84077194 7.52785015
0.77173869 9.83377369 8.80932775
6.53081889 13.61636652 10.30741184
0.79265704 13.76187035 8.89385773
6.52286850 11.75913397 6.07428390
6.48278819 5.80680912 10.21497857
0.77653756 11.82333766 7.48330674
0.73713520 5.83703391 8.83181669
2.67861346 7.79965638 0.67906315
2.68231895 9.75965150 4.81162174
4.59480549 7.80340541 2.08624061
4.60148396 9.72564500 3.44964053
2.70478824 13.70583031 4.71167652
4.66038139 13.71647997 3.37081723
2.70920670 11.62039477 0.74467148
2.64791263 5.81865671 4.79116966
4.61868486 11.67007135 2.15185968
4.56572172 5.81711865 3.40152753
2.67542814 7.80334159 6.11873477
2.68915544 9.74532219 10.18365596
4.59297500 7.81875182 7.51637371
4.59805725 9.79680301 8.80314141
2.71102133 13.60246953 10.33280386
4.60402818 13.71805628 8.87435326
2.69332462 11.75930543 6.07204124
2.65313649 5.80670908 10.21651020
4.60683908 11.77840949 7.48731544
4.56717840 5.82466991 8.82804327
4.50887532 16.79037861 8.07611244
2.58280601 14.99187170 5.68257754
0.86573757 14.92977109 2.25825328
2.56626108 4.51287608 5.85609973
0.64822354 4.49437074 2.33997739
2.78966856 14.92593873 0.50786196
0.84118906 15.30705170 8.45819121
2.56608023 4.50243359 0.44504704
0.65110242 4.55753175 7.73643110
6.70606740 14.96470327 5.84713190
4.72745467 14.97691632 2.27388571
6.39581614 4.52118966 5.86037200
4.48303810 4.50935752 2.33925281
6.60055563 14.94403760 0.47927371
4.55714825 15.12491200 8.06524397
6.39772157 4.50233380 0.44318845
4.48140418 4.53804070 7.74116460
0.09653866 15.05164381 1.61488851
7.15558231 4.43962157 6.51321027
1.40685497 4.40401749 1.68843134
2.02003102 15.04823895 1.15735749
0.84959188 15.85264313 7.61422940
7.15646533 4.40874691 1.09431433
1.41406180 4.45862939 7.08934708
7.28196001 15.76161393 5.75947028
3.94498357 15.08499132 1.64430202
3.32529933 4.42531277 6.50847569
5.24165550 4.41744392 1.68778273
5.84218054 15.06067057 1.14552537
3.32468659 4.41288090 1.09687539
5.24253469 4.44717511 7.09072786
3.35480311 19.06528629 7.07905808
3.39624155 17.44973838 6.99757489
6.01207330 17.24163730 7.79566074
2.04079756 17.29595744 4.25432735
4.18356645 17.20151882 9.58649682
1.08039786 16.76295996 6.34615250
3.34661838 20.05236785 7.14911046
4.23317759 16.70220924 4.90601373
--------------------------------------------------------------------------------------------------------
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 2352
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 : 1704
total energy-change (2. order) : 0.2096997E+04 (-0.1161137E+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 = 24116.72216406
-Hartree energ DENC = -38290.99090138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26044235
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00370533
eigenvalues EBANDS = -539.08567962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.99708362 eV
energy without entropy = 2096.99337829 energy(sigma->0) = 2096.99584851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239918E+04 (-0.2149891E+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 = 24116.72216406
-Hartree energ DENC = -38290.99090138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26044235
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01473741
eigenvalues EBANDS = -2779.01503769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.92124237 eV
energy without entropy = -142.93597978 energy(sigma->0) = -142.92615484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3235390E+03 (-0.3201999E+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 = 24116.72216406
-Hartree energ DENC = -38290.99090138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26044235
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01521670
eigenvalues EBANDS = -3102.52408129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.46024008 eV
energy without entropy = -466.44502338 energy(sigma->0) = -466.45516785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1275022E+02 (-0.1270207E+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 = 24116.72216406
-Hartree energ DENC = -38290.99090138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26044235
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01596212
eigenvalues EBANDS = -3115.27355566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21045987 eV
energy without entropy = -479.19449775 energy(sigma->0) = -479.20513917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4588802E+00 (-0.4586342E+00)
number of electron 325.9999784 magnetization
augmentation part 12.2045516 magnetization
Broyden mixing:
rms(total) = 0.42732E+01 rms(broyden)= 0.42699E+01
rms(prec ) = 0.44563E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38290.99090138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26044235
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01598472
eigenvalues EBANDS = -3115.73241326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66934008 eV
energy without entropy = -479.65335536 energy(sigma->0) = -479.66401184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251159E+02 (-0.1425863E+02)
number of electron 325.9999818 magnetization
augmentation part 9.4481014 magnetization
Broyden mixing:
rms(total) = 0.27126E+01 rms(broyden)= 0.27106E+01
rms(prec ) = 0.27736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38696.08292659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49092612
PAW double counting = 19907.67567824 -19238.69511332
entropy T*S EENTRO = 0.01014069
eigenvalues EBANDS = -2698.16049247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15774907 eV
energy without entropy = -447.16788976 energy(sigma->0) = -447.16112930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1931396E+01 (-0.7526358E+01)
number of electron 325.9999823 magnetization
augmentation part 9.1046265 magnetization
Broyden mixing:
rms(total) = 0.13678E+01 rms(broyden)= 0.13660E+01
rms(prec ) = 0.14349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
1.1970 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38751.26189202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51055430
PAW double counting = 26900.21225196 -26231.27139278
entropy T*S EENTRO = -0.01440041
eigenvalues EBANDS = -2648.86830423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.08914492 eV
energy without entropy = -449.07474451 energy(sigma->0) = -449.08434479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.2833849E+01 (-0.8202212E+00)
number of electron 325.9999821 magnetization
augmentation part 9.0867365 magnetization
Broyden mixing:
rms(total) = 0.85657E+00 rms(broyden)= 0.85485E+00
rms(prec ) = 0.90870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
1.4669 1.1553 0.5384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38759.01613483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05688302
PAW double counting = 30840.63716131 -30171.27702348
entropy T*S EENTRO = -0.02386188
eigenvalues EBANDS = -2641.23635849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25529609 eV
energy without entropy = -446.23143422 energy(sigma->0) = -446.24734213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5571503E+00 (-0.1457395E+01)
number of electron 325.9999819 magnetization
augmentation part 9.4104019 magnetization
Broyden mixing:
rms(total) = 0.48304E+00 rms(broyden)= 0.48007E+00
rms(prec ) = 0.56010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
2.1815 0.9654 0.9654 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38778.40961161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76326964
PAW double counting = 33200.64426262 -32531.16079858
entropy T*S EENTRO = -0.00684506
eigenvalues EBANDS = -2624.24676166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81244638 eV
energy without entropy = -446.80560132 energy(sigma->0) = -446.81016469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.8008815E+00 (-0.6130394E-01)
number of electron 325.9999819 magnetization
augmentation part 9.1978117 magnetization
Broyden mixing:
rms(total) = 0.33422E+00 rms(broyden)= 0.33182E+00
rms(prec ) = 0.36840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
2.2560 1.0796 1.0796 0.8450 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.54255481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50480514
PAW double counting = 34962.37873379 -34293.14855696
entropy T*S EENTRO = -0.05012183
eigenvalues EBANDS = -2599.75790844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01156485 eV
energy without entropy = -445.96144302 energy(sigma->0) = -445.99485757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1187863E+00 (-0.2489268E+00)
number of electron 325.9999821 magnetization
augmentation part 9.3243587 magnetization
Broyden mixing:
rms(total) = 0.41281E+00 rms(broyden)= 0.41034E+00
rms(prec ) = 0.48199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.3068 1.4935 0.9506 0.9506 0.5554 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38809.81318975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93951511
PAW double counting = 35019.68218581 -34350.39466945
entropy T*S EENTRO = 0.01453289
eigenvalues EBANDS = -2595.16276406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13035119 eV
energy without entropy = -446.14488408 energy(sigma->0) = -446.13519549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1093242E+00 (-0.2155334E+00)
number of electron 325.9999821 magnetization
augmentation part 9.1296236 magnetization
Broyden mixing:
rms(total) = 0.31920E+00 rms(broyden)= 0.31588E+00
rms(prec ) = 0.36012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.3518 2.3518 0.9718 0.9718 0.9547 0.5165 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38808.35962937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14465231
PAW double counting = 35024.46751041 -34355.13947268
entropy T*S EENTRO = -0.04761126
eigenvalues EBANDS = -2596.69051468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02102699 eV
energy without entropy = -445.97341574 energy(sigma->0) = -446.00515657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4244712E-01 (-0.1768596E+00)
number of electron 325.9999820 magnetization
augmentation part 9.3270728 magnetization
Broyden mixing:
rms(total) = 0.36801E+00 rms(broyden)= 0.36572E+00
rms(prec ) = 0.42567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.3940 2.3940 0.9666 0.9666 0.9291 0.6669 0.4731 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38805.96877123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88146018
PAW double counting = 34706.99550799 -34037.50961950
entropy T*S EENTRO = -0.01251290
eigenvalues EBANDS = -2599.05357691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06347411 eV
energy without entropy = -446.05096121 energy(sigma->0) = -446.05930314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.9909928E-01 (-0.3299125E-01)
number of electron 325.9999820 magnetization
augmentation part 9.2385206 magnetization
Broyden mixing:
rms(total) = 0.35771E-01 rms(broyden)= 0.30132E-01
rms(prec ) = 0.36167E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
2.4621 2.4621 1.1096 0.9697 0.9697 0.6959 0.6959 0.4791 0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38805.09692226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98394830
PAW double counting = 34712.05270687 -34042.56785321
entropy T*S EENTRO = -0.07548018
eigenvalues EBANDS = -2599.86481260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96437483 eV
energy without entropy = -445.88889464 energy(sigma->0) = -445.93921477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9497196E-02 (-0.2345609E-02)
number of electron 325.9999820 magnetization
augmentation part 9.2233931 magnetization
Broyden mixing:
rms(total) = 0.50049E-01 rms(broyden)= 0.49408E-01
rms(prec ) = 0.56415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.5874 2.5874 1.2072 0.8686 0.8686 0.8268 0.8268 0.6331 0.4827 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38805.31579883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02784056
PAW double counting = 34709.55550754 -34040.06598294
entropy T*S EENTRO = -0.07858217
eigenvalues EBANDS = -2599.70089445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97387203 eV
energy without entropy = -445.89528986 energy(sigma->0) = -445.94767797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7219563E-03 (-0.6110521E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2364544 magnetization
Broyden mixing:
rms(total) = 0.14646E-01 rms(broyden)= 0.14392E-01
rms(prec ) = 0.18847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.8865 2.3375 1.6496 0.9843 0.9843 0.8816 0.6962 0.6962 0.5913 0.4743
0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38805.32194897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05070619
PAW double counting = 34667.36648283 -33997.86522033
entropy T*S EENTRO = -0.07798690
eigenvalues EBANDS = -2599.73066505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97459398 eV
energy without entropy = -445.89660708 energy(sigma->0) = -445.94859835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2030867E-02 (-0.2214360E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2268891 magnetization
Broyden mixing:
rms(total) = 0.17223E-01 rms(broyden)= 0.17139E-01
rms(prec ) = 0.20517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
3.0288 2.2407 2.2407 0.8434 0.8434 0.9425 0.9425 0.7541 0.7541 0.5713
0.4843 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38805.42708564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09257710
PAW double counting = 34662.44025995 -33992.94588799
entropy T*S EENTRO = -0.07869428
eigenvalues EBANDS = -2599.66183224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97662485 eV
energy without entropy = -445.89793057 energy(sigma->0) = -445.95039342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2968021E-02 (-0.4569456E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2388592 magnetization
Broyden mixing:
rms(total) = 0.34284E-01 rms(broyden)= 0.34110E-01
rms(prec ) = 0.40119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
3.3689 2.2994 2.1588 1.2840 0.9400 0.9400 0.9197 0.9197 0.7154 0.7154
0.6231 0.4846 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38805.29550328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09252547
PAW double counting = 34652.06500639 -33982.57604944
entropy T*S EENTRO = -0.07792519
eigenvalues EBANDS = -2599.79168509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97959287 eV
energy without entropy = -445.90166768 energy(sigma->0) = -445.95361781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2346207E-02 (-0.7234209E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2214746 magnetization
Broyden mixing:
rms(total) = 0.37287E-01 rms(broyden)= 0.36981E-01
rms(prec ) = 0.42655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
3.1210 2.5361 2.5361 1.6075 0.9896 0.9896 0.9105 0.9105 0.7688 0.7688
0.5941 0.5941 0.4927 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.57174805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08332752
PAW double counting = 34642.95615010 -33973.46390148
entropy T*S EENTRO = -0.07805376
eigenvalues EBANDS = -2600.51175167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98193908 eV
energy without entropy = -445.90388532 energy(sigma->0) = -445.95592116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9510591E-03 (-0.1035288E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2304238 magnetization
Broyden mixing:
rms(total) = 0.93140E-02 rms(broyden)= 0.92259E-02
rms(prec ) = 0.10513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
3.6443 2.7637 2.3605 1.9482 0.9706 0.9706 1.0231 1.0231 0.7795 0.7795
0.2941 0.6876 0.6876 0.5588 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.36549714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07432604
PAW double counting = 34648.17305094 -33978.67913535
entropy T*S EENTRO = -0.07800655
eigenvalues EBANDS = -2600.71166635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98289014 eV
energy without entropy = -445.90488359 energy(sigma->0) = -445.95688795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1199772E-02 (-0.6249463E-04)
number of electron 325.9999820 magnetization
augmentation part 9.2330746 magnetization
Broyden mixing:
rms(total) = 0.40342E-02 rms(broyden)= 0.39181E-02
rms(prec ) = 0.44477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
4.7075 2.7371 2.3765 1.7253 1.1208 1.1208 1.0292 1.0292 0.8008 0.8008
0.2941 0.7423 0.7423 0.6831 0.4909 0.5513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.30208662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07997099
PAW double counting = 34647.17982472 -33977.68570113
entropy T*S EENTRO = -0.07816893
eigenvalues EBANDS = -2600.78196720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98408991 eV
energy without entropy = -445.90592097 energy(sigma->0) = -445.95803360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5782138E-03 (-0.2365903E-04)
number of electron 325.9999820 magnetization
augmentation part 9.2332670 magnetization
Broyden mixing:
rms(total) = 0.99795E-02 rms(broyden)= 0.99543E-02
rms(prec ) = 0.11378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
4.9900 2.9192 2.3917 1.6869 1.1466 1.1466 0.9061 0.9061 0.8994 0.8994
0.8152 0.8152 0.2941 0.6987 0.6987 0.4911 0.5551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.31300980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08460934
PAW double counting = 34649.41221420 -33979.92033967
entropy T*S EENTRO = -0.07829694
eigenvalues EBANDS = -2600.77388352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98466812 eV
energy without entropy = -445.90637118 energy(sigma->0) = -445.95856914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1812354E-03 (-0.6488275E-05)
number of electron 325.9999820 magnetization
augmentation part 9.2325500 magnetization
Broyden mixing:
rms(total) = 0.48777E-02 rms(broyden)= 0.48716E-02
rms(prec ) = 0.55341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
5.7339 2.7930 2.2648 1.7876 1.7876 1.0270 1.0270 0.9386 0.9386 0.8205
0.8205 0.8570 0.8570 0.2941 0.6832 0.6832 0.4912 0.5487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.21042760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08086384
PAW double counting = 34650.65725294 -33981.16458680
entropy T*S EENTRO = -0.07836058
eigenvalues EBANDS = -2600.87362941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98484936 eV
energy without entropy = -445.90648877 energy(sigma->0) = -445.95872916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1739913E-03 (-0.5858087E-05)
number of electron 325.9999820 magnetization
augmentation part 9.2318986 magnetization
Broyden mixing:
rms(total) = 0.12482E-02 rms(broyden)= 0.12111E-02
rms(prec ) = 0.14210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
6.0901 2.9649 2.2993 2.2993 1.5406 1.0234 1.0234 1.0632 0.9500 0.9500
0.8143 0.8143 0.2941 0.9145 0.7481 0.7481 0.6923 0.4911 0.5534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.15737964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07980272
PAW double counting = 34649.90527357 -33980.41273473
entropy T*S EENTRO = -0.07838812
eigenvalues EBANDS = -2600.92563542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98502335 eV
energy without entropy = -445.90663523 energy(sigma->0) = -445.95889398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1675049E-03 (-0.1275461E-05)
number of electron 325.9999820 magnetization
augmentation part 9.2315449 magnetization
Broyden mixing:
rms(total) = 0.47962E-03 rms(broyden)= 0.45396E-03
rms(prec ) = 0.55924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
7.0215 3.0606 2.5365 2.5365 1.3689 1.3689 1.0451 1.0451 0.9652 0.9652
0.8220 0.8220 0.2941 0.8112 0.8112 0.7628 0.7628 0.4912 0.6758 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.13994823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08017652
PAW double counting = 34651.63545429 -33982.14325807
entropy T*S EENTRO = -0.07835521
eigenvalues EBANDS = -2600.94329841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98519085 eV
energy without entropy = -445.90683564 energy(sigma->0) = -445.95907245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.9231801E-04 (-0.7221351E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2312176 magnetization
Broyden mixing:
rms(total) = 0.13147E-02 rms(broyden)= 0.13104E-02
rms(prec ) = 0.15338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
7.1739 3.3561 2.4431 2.4431 1.5549 1.2537 1.2537 1.0208 1.0208 0.9765
0.9765 0.8292 0.8292 0.2941 0.7890 0.7890 0.8442 0.6905 0.6905 0.4912
0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.12219434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08054378
PAW double counting = 34652.05918637 -33982.56699327
entropy T*S EENTRO = -0.07834164
eigenvalues EBANDS = -2600.96152233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98528317 eV
energy without entropy = -445.90694153 energy(sigma->0) = -445.95916929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3185042E-04 (-0.5374977E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2318484 magnetization
Broyden mixing:
rms(total) = 0.10768E-02 rms(broyden)= 0.10646E-02
rms(prec ) = 0.12334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
7.4221 3.1032 3.1032 2.4443 1.8503 1.8503 1.0540 1.0540 1.0948 1.0948
0.9753 0.9753 0.8238 0.8238 0.2941 0.8001 0.8001 0.8309 0.6924 0.6924
0.4911 0.5520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.12487977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08052702
PAW double counting = 34652.19012524 -33982.69813185
entropy T*S EENTRO = -0.07833319
eigenvalues EBANDS = -2600.95866073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98531502 eV
energy without entropy = -445.90698183 energy(sigma->0) = -445.95920396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3467854E-04 (-0.2844580E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2316207 magnetization
Broyden mixing:
rms(total) = 0.29446E-03 rms(broyden)= 0.29255E-03
rms(prec ) = 0.33128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
7.6255 3.9159 2.7344 2.3048 2.3048 1.6508 1.1563 1.1563 1.0181 1.0181
0.9673 0.9673 0.2941 0.8279 0.8279 0.8135 0.8135 0.8905 0.7899 0.7111
0.7111 0.4911 0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.11256456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08067343
PAW double counting = 34651.65117858 -33982.15930920
entropy T*S EENTRO = -0.07834329
eigenvalues EBANDS = -2600.97102292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98534970 eV
energy without entropy = -445.90700641 energy(sigma->0) = -445.95923527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9794239E-05 (-0.1066755E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2316207 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24116.72216406
-Hartree energ DENC = -38804.10799596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08076437
PAW double counting = 34651.85930683 -33982.36748547
entropy T*S EENTRO = -0.07834799
eigenvalues EBANDS = -2600.97563953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98535949 eV
energy without entropy = -445.90701151 energy(sigma->0) = -445.95924350
--------------------------------------------------------------------------------------------------------
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 -89.9414 2 -89.9446 3 -89.9348 4 -89.9252 5 -90.0753
6 -90.0865 7 -89.8163 8 -90.2844 9 -89.8076 10 -90.2766
11 -89.7712 12 -89.9050 13 -89.9437 14 -89.9331 15 -90.0281
16 -90.2466 17 -90.1983 18 -89.9236 19 -90.2694 20 -89.9850
21 -90.2844 22 -89.9390 23 -89.9499 24 -89.9399 25 -89.9160
26 -89.9923 27 -90.1535 28 -89.8139 29 -90.2866 30 -89.8396
31 -90.2790 32 -89.9066 33 -89.9500 34 -89.9174 35 -89.9931
36 -90.2191 37 -90.3229 38 -89.9197 39 -90.2688 40 -89.9825
41 -90.2813 42 -90.0325 43 -76.0878 44 -76.8543 45 -77.0553
46 -77.0559 47 -76.8172 48 -76.2820 49 -77.0565 50 -77.0644
51 -76.3782 52 -76.8411 53 -77.0483 54 -77.0554 55 -76.8511
56 -76.5574 57 -77.0585 58 -77.0527 59 -40.0423 60 -40.3637
61 -40.3917 62 -39.9398 63 -39.3568 64 -40.3900 65 -40.3668
66 -39.9267 67 -40.0138 68 -40.3740 69 -40.3887 70 -39.9393
71 -40.3895 72 -40.3596 73 -37.3153 74 -67.9055 75 -80.2180
76 -79.4475 77 -80.2684 78 -79.6970 79 -77.7045 80 -79.1670
E-fermi : -0.9643 XC(G=0): -5.5298 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6788 2.00000
2 -24.1693 2.00000
3 -24.0541 2.00000
4 -23.3867 2.00000
5 -22.9367 2.00000
6 -21.9058 2.00000
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23 -14.8675 2.00000
24 -12.4460 2.00000
25 -11.7522 2.00000
26 -11.4417 2.00000
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29 -10.9529 2.00000
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31 -10.6390 2.00000
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34 -10.3731 2.00000
35 -10.3620 2.00000
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39 -10.1220 2.00000
40 -10.0728 2.00000
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130 -3.5663 2.00000
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133 -3.3957 2.00000
134 -3.3058 2.00000
135 -3.2404 2.00000
136 -3.2380 2.00000
137 -2.9412 2.00000
138 -2.6924 2.00000
139 -2.6827 2.00000
140 -2.6196 2.00000
141 -2.5116 2.00000
142 -2.4363 2.00000
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144 -2.3823 2.00000
145 -2.3778 2.00000
146 -2.3258 2.00000
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148 -2.2992 2.00000
149 -2.2689 2.00000
150 -2.1608 2.00000
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154 -1.9400 2.00000
155 -1.9186 2.00000
156 -1.8981 2.00000
157 -1.8558 2.00000
158 -1.7504 2.00000
159 -1.6606 2.00001
160 -1.5270 2.00051
161 -1.1004 1.90558
162 -1.0043 1.33082
163 -0.9867 1.18761
164 -0.6644 -0.05531
165 0.2239 -0.00000
166 0.5491 -0.00000
167 0.5554 -0.00000
168 0.6168 -0.00000
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170 0.6252 -0.00000
171 0.8037 -0.00000
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174 0.8977 -0.00000
175 0.9929 -0.00000
176 1.0907 -0.00000
177 1.1450 -0.00000
178 1.2791 -0.00000
179 1.5249 -0.00000
180 1.5345 -0.00000
181 1.6275 -0.00000
182 1.6432 -0.00000
183 1.9753 -0.00000
184 1.9896 -0.00000
185 2.0474 -0.00000
186 2.1303 -0.00000
187 2.1836 -0.00000
188 2.2262 -0.00000
189 2.3136 -0.00000
190 2.3499 -0.00000
191 2.3791 -0.00000
192 2.3978 -0.00000
193 2.4485 -0.00000
194 2.4856 -0.00000
195 2.5410 -0.00000
196 2.7054 -0.00000
197 2.7205 -0.00000
198 2.7663 -0.00000
199 2.9123 -0.00000
200 2.9908 -0.00000
201 3.0866 -0.00000
202 3.0964 -0.00000
203 3.1058 -0.00000
204 3.1404 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6779 2.00000
2 -24.1684 2.00000
3 -24.0539 2.00000
4 -23.3874 2.00000
5 -22.9351 2.00000
6 -21.9049 2.00000
7 -21.6389 2.00000
8 -21.6357 2.00000
9 -21.6054 2.00000
10 -21.6027 2.00000
11 -21.5180 2.00000
12 -21.4980 2.00000
13 -20.9472 2.00000
14 -20.9448 2.00000
15 -20.9083 2.00000
16 -20.9050 2.00000
17 -20.6749 2.00000
18 -20.6672 2.00000
19 -20.6263 2.00000
20 -20.5420 2.00000
21 -20.3931 2.00000
22 -20.0826 2.00000
23 -14.8665 2.00000
24 -11.9170 2.00000
25 -11.9111 2.00000
26 -11.2744 2.00000
27 -11.2603 2.00000
28 -11.0310 2.00000
29 -11.0240 2.00000
30 -10.9103 2.00000
31 -10.9046 2.00000
32 -10.7269 2.00000
33 -10.7093 2.00000
34 -10.5957 2.00000
35 -10.5622 2.00000
36 -10.3826 2.00000
37 -10.3755 2.00000
38 -10.3418 2.00000
39 -10.3349 2.00000
40 -9.7895 2.00000
41 -9.7622 2.00000
42 -9.6529 2.00000
43 -9.6426 2.00000
44 -9.5956 2.00000
45 -9.4825 2.00000
46 -9.4768 2.00000
47 -9.4445 2.00000
48 -9.3635 2.00000
49 -9.2680 2.00000
50 -8.7547 2.00000
51 -8.7142 2.00000
52 -8.5876 2.00000
53 -8.5496 2.00000
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55 -8.4454 2.00000
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58 -7.7228 2.00000
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62 -7.5214 2.00000
63 -7.4198 2.00000
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65 -7.0292 2.00000
66 -6.9515 2.00000
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70 -6.5927 2.00000
71 -6.5115 2.00000
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75 -6.1194 2.00000
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99 -4.9807 2.00000
100 -4.9610 2.00000
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136 -3.3087 2.00000
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139 -3.1372 2.00000
140 -3.1116 2.00000
141 -3.0673 2.00000
142 -2.9962 2.00000
143 -2.9645 2.00000
144 -2.9049 2.00000
145 -2.6461 2.00000
146 -2.5600 2.00000
147 -2.4200 2.00000
148 -2.4159 2.00000
149 -2.3045 2.00000
150 -2.2894 2.00000
151 -2.2210 2.00000
152 -2.2182 2.00000
153 -2.1258 2.00000
154 -2.1175 2.00000
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160 -1.8658 2.00000
161 -1.8114 2.00000
162 -1.7411 2.00000
163 -1.6670 2.00001
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170 1.4834 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.0537 2.00000
4 -23.3863 2.00000
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160 -1.3410 2.02289
161 -1.3282 2.02738
162 -1.0122 1.39283
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30299.88248-36071.01955 29887.79334 49.35383 68.23256 -2.41584
Hartree 34703.60231-29691.66577 33792.27349 8.10656 73.89997 13.46279
E(xc) -1328.21226 -1329.77697 -1327.54288 0.27808 -0.15512 -0.24735
Local -69261.48784 61495.62857-67901.55542 -56.00424 -148.83002 -19.27087
n-local 889.02112 908.05986 908.42460 -1.21843 0.50121 3.97302
augment -22.34783 -20.74868 -24.15238 -0.18037 0.26899 0.90546
Kinetic 4567.89056 4545.78245 4502.64136 -1.31403 6.21816 2.77458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0948102 -19.1834371 -17.5612310 -0.9785998 0.1357583 -0.8182065
in kB -5.4045227 -14.6131213 -13.3773941 -0.7454555 0.1034148 -0.6232747
external PRESSURE = -11.1316793 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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-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.923E+00 0.463E+01 -.162E-04 -.335E-03 0.252E-04
-.229E+02 -.126E+03 0.259E+02 0.273E+02 0.133E+03 -.264E+02 -.448E+01 -.645E+01 0.469E+00 0.534E-04 0.142E-02 0.387E-03
0.384E+02 -.845E+02 0.304E+02 -.436E+02 0.855E+02 -.347E+02 0.523E+01 -.995E+00 0.433E+01 0.578E-04 0.964E-03 0.123E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.850E+00 -.469E+01 -.667E-06 -.342E-03 -.113E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.882E+00 0.470E+01 -.229E-05 -.497E-03 -.236E-04
0.325E+02 -.859E+02 -.314E+02 -.374E+02 0.869E+02 0.358E+02 0.484E+01 -.103E+01 -.436E+01 -.217E-03 0.917E-03 0.117E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.865E+00 -.470E+01 -.219E-04 -.496E-03 0.259E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.868E+00 0.465E+01 -.105E-04 -.336E-03 0.119E-04
0.284E+01 -.562E+02 0.148E+01 -.286E+01 0.501E+02 -.194E+01 -.329E-01 0.651E+01 0.475E+00 0.959E-04 -.279E-02 -.116E-03
0.269E+02 -.595E+03 -.578E+02 -.321E+02 0.609E+03 0.576E+02 0.518E+01 -.138E+02 0.268E+00 0.564E-03 0.111E-02 0.136E-02
-.209E+03 -.822E+03 -.505E+02 0.254E+03 0.837E+03 0.419E+02 -.446E+02 -.147E+02 0.864E+01 -.805E-02 0.560E-02 -.508E-02
0.125E+03 -.865E+03 0.336E+03 -.143E+03 0.883E+03 -.374E+03 0.172E+02 -.179E+02 0.374E+02 0.406E-02 0.429E-02 0.821E-02
0.417E+02 -.804E+03 -.322E+03 -.517E+02 0.818E+03 0.366E+03 0.100E+02 -.138E+02 -.442E+02 -.329E-02 0.540E-02 -.111E-01
0.189E+03 -.755E+03 -.326E+02 -.212E+03 0.766E+03 0.398E+02 0.226E+02 -.104E+02 -.720E+01 0.890E-02 0.939E-02 0.445E-02
0.117E+02 -.816E+03 -.241E+02 -.123E+02 0.861E+03 0.272E+02 0.548E+00 -.455E+02 -.313E+01 0.198E-03 -.102E-01 -.560E-03
-.240E+03 -.699E+03 0.231E+03 0.272E+03 0.702E+03 -.247E+03 -.326E+02 -.336E+01 0.150E+02 -.313E-02 0.103E-01 0.137E-01
-----------------------------------------------------------------------------------------------
-.764E+02 0.711E+02 0.366E+02 0.568E-13 -.114E-11 0.853E-13 0.764E+02 -.712E+02 -.365E+02 -.156E-02 0.108E+00 0.963E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51067 7.79880 0.67814 0.003373 0.002077 -0.000758
6.51539 9.75706 4.81579 -0.000885 0.002954 0.003321
0.76282 7.79127 2.08713 0.002731 0.000568 0.002593
0.76456 9.71483 3.44470 0.006761 0.005802 0.010431
6.59295 13.74458 4.76354 0.035621 0.009046 0.016353
0.79846 13.62352 3.30616 0.000960 -0.011443 -0.022033
6.50162 11.62321 0.71802 0.002940 0.007293 -0.009787
6.48225 5.82442 4.79287 0.001219 -0.000477 0.002021
0.76385 11.61781 2.08924 0.004166 -0.005169 -0.004351
0.73296 5.80466 3.39901 0.002448 -0.000962 0.002017
2.69425 16.69249 5.60806 0.016670 0.011898 0.028330
6.51448 7.80548 6.12493 0.002231 0.000483 0.000740
6.51119 9.73953 10.17368 0.006419 0.000794 -0.010684
0.76578 7.84077 7.52785 0.004763 0.006546 -0.000664
0.77174 9.83377 8.80933 0.001564 0.006764 -0.015041
6.53082 13.61637 10.30741 -0.001027 0.003368 0.004927
0.79266 13.76187 8.89386 0.008499 -0.051503 0.017843
6.52287 11.75913 6.07428 0.001981 0.012392 -0.003276
6.48279 5.80681 10.21498 0.003471 0.000116 -0.000295
0.77654 11.82334 7.48331 0.004687 0.000268 -0.005750
0.73714 5.83703 8.83182 0.004518 0.005930 -0.002509
2.67861 7.79966 0.67906 0.001024 -0.003984 -0.001055
2.68232 9.75965 4.81162 0.004428 -0.022744 0.000552
4.59481 7.80341 2.08624 -0.000035 0.004519 0.004963
4.60148 9.72564 3.44964 -0.002209 0.010779 0.003602
2.70479 13.70583 4.71168 -0.004376 -0.025838 0.020561
4.66038 13.71648 3.37082 0.013771 0.002555 0.006927
2.70921 11.62039 0.74467 0.007507 -0.000538 -0.000934
2.64791 5.81866 4.79117 0.001152 0.008010 0.001755
4.61868 11.67007 2.15186 0.013791 0.011404 0.000510
4.56572 5.81712 3.40153 -0.000270 -0.002875 0.000546
2.67543 7.80334 6.11873 0.001108 0.002483 -0.002232
2.68916 9.74532 10.18366 -0.002411 -0.004854 -0.004539
4.59298 7.81875 7.51637 -0.001238 0.004809 -0.001873
4.59806 9.79680 8.80314 0.001072 0.012616 -0.008875
2.71102 13.60247 10.33280 0.007056 -0.009390 0.017686
4.60403 13.71806 8.87435 -0.007806 0.005290 0.001234
2.69332 11.75931 6.07204 0.002000 -0.034685 0.008951
2.65314 5.80671 10.21651 0.001350 -0.000350 0.000706
4.60684 11.77841 7.48732 0.000875 0.005244 0.001015
4.56718 5.82467 8.82804 0.001016 0.001993 -0.000920
4.50888 16.79038 8.07611 -0.001926 -0.013281 -0.014796
2.58281 14.99187 5.68258 -0.024225 0.061102 0.039079
0.86574 14.92977 2.25825 -0.001415 0.014782 -0.011104
2.56626 4.51288 5.85610 0.001458 0.008804 0.002831
0.64822 4.49437 2.33998 0.002571 -0.000118 -0.001092
2.78967 14.92594 0.50786 -0.008760 0.003030 0.009896
0.84119 15.30705 8.45819 -0.014619 0.114527 -0.110118
2.56608 4.50243 0.44505 0.002696 -0.000932 0.002267
0.65110 4.55753 7.73643 0.002569 0.001236 -0.001217
6.70607 14.96470 5.84713 0.003955 -0.053549 0.000871
4.72745 14.97692 2.27389 0.014079 -0.000173 -0.030507
6.39582 4.52119 5.86037 0.002868 -0.003407 0.000456
4.48304 4.50936 2.33925 0.002410 -0.004173 -0.000768
6.60056 14.94404 0.47927 -0.005504 0.013598 0.011030
4.55715 15.12491 8.06524 -0.055483 0.030973 -0.000337
6.39772 4.50233 0.44319 0.002203 -0.002019 0.000951
4.48140 4.53804 7.74116 0.003814 -0.000865 -0.000359
0.09654 15.05164 1.61489 -0.001697 -0.002425 -0.001021
7.15558 4.43962 6.51321 0.000079 -0.001979 -0.001032
1.40685 4.40402 1.68843 0.000564 -0.000049 0.001579
2.02003 15.04824 1.15736 -0.003056 0.004077 0.001558
0.84959 15.85264 7.61423 0.115310 -0.030695 0.009740
7.15647 4.40875 1.09431 0.000342 -0.000900 -0.001956
1.41406 4.45863 7.08935 0.000250 0.003048 0.002168
7.28196 15.76161 5.75947 -0.014182 0.022826 -0.012811
3.94498 15.08499 1.64430 0.005360 0.011440 -0.003050
3.32530 4.42531 6.50848 0.000783 0.005015 -0.002746
5.24166 4.41744 1.68778 -0.000060 -0.001775 0.000340
5.84218 15.06067 1.14553 -0.002341 0.000802 0.004161
3.32469 4.41288 1.09688 0.000569 -0.000958 -0.001415
5.24253 4.44718 7.09073 0.000999 -0.001158 0.002680
3.35480 19.06529 7.07906 -0.053974 0.362147 0.017663
3.39624 17.44974 6.99757 -0.058811 -0.010449 0.016315
6.01207 17.24164 7.79566 0.006291 0.072472 -0.018768
2.04080 17.29596 4.25433 -0.095841 0.049542 0.090572
4.18357 17.20152 9.58650 -0.018644 -0.010594 0.008522
1.08040 16.76296 6.34615 -0.033673 -0.075273 0.035379
3.34662 20.05237 7.14911 0.006139 -0.273876 -0.007685
4.23318 16.70221 4.90601 0.067985 -0.261961 -0.099285
-----------------------------------------------------------------------------------
total drift: 0.027757 -0.017233 0.079515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9853594942 eV
energy without entropy= -445.9070115074 energy(sigma->0) = -445.95924350
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.172 1.795
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.892 0.457 1.946
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.907 0.186 1.802
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.928 0.185 1.819
27 0.714 0.905 0.153 1.772
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.903 0.176 1.787
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.062
43 1.243 2.954 0.006 4.203
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 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 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
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 0.134 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 0.129 0.007 0.000 0.136
74 1.009 2.075 0.006 3.090
75 1.475 3.749 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.749 0.006 5.229
78 1.471 3.741 0.003 5.215
79 1.471 3.738 0.006 5.215
80 1.476 3.730 0.004 5.210
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
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): 775.944
User time (sec): 774.268
System time (sec): 1.676
Elapsed time (sec): 775.985
Maximum memory used (kb): 1572364.
Average memory used (kb): N/A
Minor page faults: 166450
Major page faults: 0
Voluntary context switches: 8226