./iterations/neb0_image02_iter44_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 18:05:20
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 0.849 0.385 0.445- 12 2.35 4 2.36 25 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 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.337 0.656 0.526- 76 1.61 78 1.62 43 1.62 74 1.69
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 0.099 0.308 0.694- 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 0.850 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.100 0.542 0.823- 48 1.64 36 2.35 16 2.36 20 2.40
18 0.850 0.464 0.563- 20 2.37 2 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 38 2.38 15 2.38 17 2.40
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 0.348 0.385 0.445- 32 2.36 4 2.36 25 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 1.65 27 2.35 6 2.36 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 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.37 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 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 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 2.37 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 0.600 0.658 0.743- 77 1.60 75 1.62 56 1.62 74 1.68
43 0.358 0.592 0.519- 11 1.62 26 1.65
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 0.121 0.598 0.748- 63 0.97 17 1.64
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 1.65
52 0.614 0.590 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 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.62 37 1.64
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 0.023 0.622 0.738- 48 0.97
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 0.519- 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 0.455 0.724 0.641- 74 1.05
74 0.460 0.683 0.639- 73 1.05 42 1.68 11 1.69
75 0.802 0.674 0.721- 42 1.62
76 0.375 0.681 0.392- 11 1.61
77 0.561 0.681 0.877- 42 1.60
78 0.132 0.669 0.543- 11 1.62
79 0.439 0.792 0.656- 80 1.64
80 0.573 0.782 0.540- 79 1.64
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)
0.848233980 0.306919070 0.063209840
0.848549990 0.385146150 0.444873340
0.098082830 0.306870430 0.193048050
0.098325110 0.383150030 0.317838330
0.854663370 0.541007190 0.435711250
0.103060220 0.537354970 0.308153230
0.850041260 0.458565140 0.064672320
0.844674710 0.229109000 0.442058670
0.099503140 0.458446130 0.193124440
0.094620470 0.228392700 0.314130750
0.337095830 0.655961270 0.525776570
0.848470390 0.307533380 0.564447600
0.849127610 0.383458450 0.939101350
0.098562810 0.307873720 0.693530090
0.099331440 0.386010180 0.812126770
0.850282620 0.537273800 0.948658250
0.100298470 0.541573170 0.822654200
0.850094720 0.464048500 0.562923040
0.844736520 0.228336990 0.942655110
0.098867930 0.464870600 0.693233940
0.094802310 0.229150610 0.814979000
0.348051510 0.306896970 0.063239850
0.348452510 0.385173500 0.444749200
0.598125580 0.306840390 0.192878880
0.598709830 0.383080540 0.317746850
0.354960210 0.538952910 0.432578300
0.606281220 0.537632740 0.307869200
0.349625320 0.458194050 0.066063820
0.344730830 0.228993050 0.441986340
0.600599360 0.458586290 0.193196590
0.594696930 0.228432310 0.314062310
0.348391660 0.307485050 0.564243130
0.349048190 0.383447870 0.939452430
0.598375240 0.307733990 0.693449600
0.598962990 0.385640150 0.812228530
0.347808550 0.536553130 0.950894570
0.596922990 0.538806250 0.825000590
0.348948870 0.463605670 0.563641210
0.344718960 0.228313820 0.942741890
0.599598560 0.463848650 0.692079610
0.594714880 0.229113130 0.814940880
0.599818480 0.657583960 0.742645880
0.358026160 0.592281040 0.519303870
0.111537530 0.589714560 0.212414700
0.333836650 0.177743480 0.541300250
0.083584030 0.176714000 0.216024420
0.361930140 0.588715530 0.046347240
0.120958210 0.597678580 0.747984010
0.333678350 0.176710830 0.041039720
0.083863470 0.178226530 0.714767090
0.848096570 0.594776370 0.522070980
0.613846910 0.589552570 0.211286650
0.833701690 0.177940690 0.541563820
0.583787930 0.176753980 0.215977170
0.861532560 0.589546830 0.044440890
0.593986400 0.593530830 0.743800630
0.833811020 0.176758010 0.040998780
0.583748860 0.178137830 0.714905560
0.011808140 0.593130770 0.152007270
0.932980400 0.174690170 0.601760720
0.182588060 0.173280440 0.155821240
0.262058810 0.593365380 0.106032890
0.023381840 0.621789400 0.738024980
0.932746160 0.173366680 0.101291240
0.183223180 0.174831980 0.654683080
0.941879430 0.621186310 0.519396700
0.512839100 0.593304770 0.151925500
0.433025280 0.174462920 0.601545790
0.682729960 0.173341830 0.155728750
0.761963950 0.593663780 0.104883350
0.432652780 0.173306560 0.101274620
0.683086460 0.174816040 0.654774280
0.454527070 0.724203320 0.640612140
0.460168010 0.682603790 0.638673710
0.801901230 0.673912410 0.721320010
0.375401370 0.680525330 0.391523910
0.560894950 0.680779920 0.877179130
0.131845840 0.669158030 0.542855680
0.438607200 0.792217890 0.655744350
0.572838510 0.781748970 0.540370470
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)
0.84823398 0.30691907 0.06320984
0.84854999 0.38514615 0.44487334
0.09808283 0.30687043 0.19304805
0.09832511 0.38315003 0.31783833
0.85466337 0.54100719 0.43571125
0.10306022 0.53735497 0.30815323
0.85004126 0.45856514 0.06467232
0.84467471 0.22910900 0.44205867
0.09950314 0.45844613 0.19312444
0.09462047 0.22839270 0.31413075
0.33709583 0.65596127 0.52577657
0.84847039 0.30753338 0.56444760
0.84912761 0.38345845 0.93910135
0.09856281 0.30787372 0.69353009
0.09933144 0.38601018 0.81212677
0.85028262 0.53727380 0.94865825
0.10029847 0.54157317 0.82265420
0.85009472 0.46404850 0.56292304
0.84473652 0.22833699 0.94265511
0.09886793 0.46487060 0.69323394
0.09480231 0.22915061 0.81497900
0.34805151 0.30689697 0.06323985
0.34845251 0.38517350 0.44474920
0.59812558 0.30684039 0.19287888
0.59870983 0.38308054 0.31774685
0.35496021 0.53895291 0.43257830
0.60628122 0.53763274 0.30786920
0.34962532 0.45819405 0.06606382
0.34473083 0.22899305 0.44198634
0.60059936 0.45858629 0.19319659
0.59469693 0.22843231 0.31406231
0.34839166 0.30748505 0.56424313
0.34904819 0.38344787 0.93945243
0.59837524 0.30773399 0.69344960
0.59896299 0.38564015 0.81222853
0.34780855 0.53655313 0.95089457
0.59692299 0.53880625 0.82500059
0.34894887 0.46360567 0.56364121
0.34471896 0.22831382 0.94274189
0.59959856 0.46384865 0.69207961
0.59471488 0.22911313 0.81494088
0.59981848 0.65758396 0.74264588
0.35802616 0.59228104 0.51930387
0.11153753 0.58971456 0.21241470
0.33383665 0.17774348 0.54130025
0.08358403 0.17671400 0.21602442
0.36193014 0.58871553 0.04634724
0.12095821 0.59767858 0.74798401
0.33367835 0.17671083 0.04103972
0.08386347 0.17822653 0.71476709
0.84809657 0.59477637 0.52207098
0.61384691 0.58955257 0.21128665
0.83370169 0.17794069 0.54156382
0.58378793 0.17675398 0.21597717
0.86153256 0.58954683 0.04444089
0.59398640 0.59353083 0.74380063
0.83381102 0.17675801 0.04099878
0.58374886 0.17813783 0.71490556
0.01180814 0.59313077 0.15200727
0.93298040 0.17469017 0.60176072
0.18258806 0.17328044 0.15582124
0.26205881 0.59336538 0.10603289
0.02338184 0.62178940 0.73802498
0.93274616 0.17336668 0.10129124
0.18322318 0.17483198 0.65468308
0.94187943 0.62118631 0.51939670
0.51283910 0.59330477 0.15192550
0.43302528 0.17446292 0.60154579
0.68272996 0.17334183 0.15572875
0.76196395 0.59366378 0.10488335
0.43265278 0.17330656 0.10127462
0.68308646 0.17481604 0.65477428
0.45452707 0.72420332 0.64061214
0.46016801 0.68260379 0.63867371
0.80190123 0.67391241 0.72132001
0.37540137 0.68052533 0.39152391
0.56089495 0.68077992 0.87717913
0.13184584 0.66915803 0.54285568
0.43860720 0.79221789 0.65574435
0.57283851 0.78174897 0.54037047
position of ions in cartesian coordinates (Angst):
6.50010181 7.77309375 0.68502147
6.50252343 9.75428842 4.82120805
0.75161853 7.77186188 2.09211191
0.75347515 9.70373429 3.44449662
6.54937087 13.70165630 4.72191610
0.78976077 13.60915944 3.33953667
6.51395118 11.61371245 0.70087075
6.47282677 5.80246036 4.79070474
0.76250251 11.61069838 2.09293977
0.72508612 5.78431920 3.40431661
2.58319905 16.61300632 5.69797739
6.50191345 7.78865189 6.11706540
6.50694979 9.71154540 10.17728550
0.75529667 7.79727141 7.51596590
0.76118676 9.77617102 8.80122896
6.51580075 13.60710371 10.28085611
0.76859721 13.71599042 8.91531746
6.51436085 11.75258512 6.10054334
6.47330043 5.78290828 10.21579852
0.75763483 11.77340579 7.51275645
0.72647958 5.80351418 8.83213932
2.66715353 7.77253404 0.68534670
2.67022643 9.75498110 4.81986272
4.58349613 7.77110109 2.09027857
4.58797330 9.70197437 3.44350523
2.72009559 13.64962919 4.68796351
4.64599362 13.61619430 3.33645857
2.67921379 11.60431415 0.71595079
2.64170682 5.79952378 4.78992088
4.60245296 11.61424810 2.09372168
4.55722204 5.78532237 3.40357491
2.66976013 7.78742787 6.11484950
2.67479118 9.71127745 10.18109024
4.58540930 7.79373258 7.51509361
4.58991329 9.76679957 8.80233176
2.66529170 13.58885188 10.30509169
4.57428056 13.64591485 8.94074589
2.67403009 11.74136992 6.10832634
2.64161586 5.78232147 10.21673897
4.59478373 11.74752368 7.50024667
4.55735960 5.80256495 8.83172620
4.59646899 16.65410289 8.04824649
2.74359027 15.00022808 5.62783106
0.85472325 14.93522889 2.30199333
2.55822363 4.50156692 5.86621155
0.64051278 4.47549411 2.34111281
2.77350686 14.90992726 0.50227709
0.92691486 15.13692725 8.10609719
2.55701056 4.47541382 0.44475812
0.64265416 4.51380074 7.74611679
6.49904883 15.06342530 5.65781895
4.70397026 14.93112630 2.28976836
6.38873942 4.50656150 5.86906792
4.47362529 4.47650665 2.34060075
6.60201016 14.93098093 0.48161748
4.55177718 15.03188051 8.06076082
6.38957723 4.47660871 0.44431444
4.47332589 4.51155431 7.74761743
0.09048696 15.02174851 1.64734231
7.14952210 4.42423818 6.52143738
1.39919056 4.38853508 1.68867529
2.00818287 15.02769029 1.14910600
0.17917738 15.74756270 7.99816859
7.14772710 4.39071921 1.09771950
1.40405755 4.42782969 7.09497076
7.21771626 15.73228872 5.62883708
3.92993731 15.02615527 1.64645614
3.31831602 4.41848280 6.51910813
5.23182796 4.39008985 1.68767295
5.83900595 15.03524763 1.13664813
3.31546152 4.38919660 1.09753939
5.23455985 4.42742599 7.09595911
3.48308639 18.34131812 6.94248032
3.52631348 17.28776011 6.92147305
6.14504932 17.06764048 7.81713249
2.87673824 17.23512061 4.24304641
4.29819409 17.24156841 9.50621830
1.01034786 16.94723010 5.88306815
3.36109083 20.06386873 7.10647201
4.38971879 19.79873076 5.85613528
--------------------------------------------------------------------------------------------------------
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 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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 2341
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) : 0.2097491E+04 (-0.1160002E+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 = 22058.09817134
-Hartree energ DENC = -36240.17467015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82353470
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02703332
eigenvalues EBANDS = -530.37025923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.49116285 eV
energy without entropy = 2097.46412953 energy(sigma->0) = 2097.48215174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237130E+04 (-0.2149965E+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 = 22058.09817134
-Hartree energ DENC = -36240.17467015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82353470
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00397869
eigenvalues EBANDS = -2767.47718627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63881881 eV
energy without entropy = -139.64279750 energy(sigma->0) = -139.64014504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3221312E+03 (-0.3184185E+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 = 22058.09817134
-Hartree energ DENC = -36240.17467015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82353470
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00441322
eigenvalues EBANDS = -3089.60884752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.77004553 eV
energy without entropy = -461.77445875 energy(sigma->0) = -461.77151660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1379618E+02 (-0.1357854E+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 = 22058.09817134
-Hartree energ DENC = -36240.17467015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82353470
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02708088
eigenvalues EBANDS = -3103.37353674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.56622885 eV
energy without entropy = -475.53914797 energy(sigma->0) = -475.55720189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5093658E+00 (-0.5089845E+00)
number of electron 325.9999706 magnetization
augmentation part 12.3531975 magnetization
Broyden mixing:
rms(total) = 0.43438E+01 rms(broyden)= 0.43407E+01
rms(prec ) = 0.45490E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36240.17467015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82353470
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02854682
eigenvalues EBANDS = -3103.88143659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.07559463 eV
energy without entropy = -476.04704782 energy(sigma->0) = -476.06607903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1925383E+02 (-0.1958222E+02)
number of electron 325.9999722 magnetization
augmentation part 7.8817042 magnetization
Broyden mixing:
rms(total) = 0.41056E+01 rms(broyden)= 0.41037E+01
rms(prec ) = 0.45046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36626.70094933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15266810
PAW double counting = 19973.41656382 -19305.04590042
entropy T*S EENTRO = 0.01881255
eigenvalues EBANDS = -2718.64300709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.82176682 eV
energy without entropy = -456.84057937 energy(sigma->0) = -456.82803767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4604699E+01 (-0.4225976E+01)
number of electron 325.9999742 magnetization
augmentation part 9.6146589 magnetization
Broyden mixing:
rms(total) = 0.22007E+01 rms(broyden)= 0.21981E+01
rms(prec ) = 0.23420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
1.1640 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36665.55800516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56384163
PAW double counting = 23611.57654383 -22941.16042733
entropy T*S EENTRO = -0.02179797
eigenvalues EBANDS = -2675.59726826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.21706771 eV
energy without entropy = -452.19526975 energy(sigma->0) = -452.20980172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6870376E+01 (-0.9855379E+00)
number of electron 325.9999746 magnetization
augmentation part 9.3703002 magnetization
Broyden mixing:
rms(total) = 0.10552E+01 rms(broyden)= 0.10526E+01
rms(prec ) = 0.11148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
0.3805 0.9519 1.6730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36710.91993759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43401213
PAW double counting = 29148.67526538 -28479.21016932
entropy T*S EENTRO = -0.07336466
eigenvalues EBANDS = -2627.23254332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34669185 eV
energy without entropy = -445.27332719 energy(sigma->0) = -445.32223696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4800492E-01 (-0.1039944E+01)
number of electron 325.9999760 magnetization
augmentation part 8.9509370 magnetization
Broyden mixing:
rms(total) = 0.90672E+00 rms(broyden)= 0.90022E+00
rms(prec ) = 0.93912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
1.6700 0.9605 0.4037 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36738.82525920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.98279334
PAW double counting = 33613.03161177 -32944.14861439
entropy T*S EENTRO = 0.00322509
eigenvalues EBANDS = -2603.41849894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39469678 eV
energy without entropy = -445.39792187 energy(sigma->0) = -445.39577181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7358776E+00 (-0.8954081E-01)
number of electron 325.9999754 magnetization
augmentation part 8.9573289 magnetization
Broyden mixing:
rms(total) = 0.66179E+00 rms(broyden)= 0.66122E+00
rms(prec ) = 0.69580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.9846 1.9846 0.9952 0.3900 0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36746.25185650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51994975
PAW double counting = 34090.73794084 -33421.61470871
entropy T*S EENTRO = 0.00390301
eigenvalues EBANDS = -2596.03409314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65881920 eV
energy without entropy = -444.66272221 energy(sigma->0) = -444.66012020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1897463E+01 (-0.2395117E+01)
number of electron 325.9999740 magnetization
augmentation part 9.7541478 magnetization
Broyden mixing:
rms(total) = 0.13923E+01 rms(broyden)= 0.13822E+01
rms(prec ) = 0.15228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
2.1930 1.0879 1.0879 0.3773 0.5721 0.5721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36764.74911998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03207975
PAW double counting = 34359.13653920 -33689.32183627
entropy T*S EENTRO = -0.00900257
eigenvalues EBANDS = -2580.62498773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.55628206 eV
energy without entropy = -446.54727949 energy(sigma->0) = -446.55328121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2389256E+01 (-0.1030927E+00)
number of electron 325.9999752 magnetization
augmentation part 9.1830244 magnetization
Broyden mixing:
rms(total) = 0.12675E+00 rms(broyden)= 0.78167E-01
rms(prec ) = 0.85247E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
2.3806 1.1397 1.1397 0.7764 0.3740 0.5354 0.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36762.99981312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09480219
PAW double counting = 35076.59009495 -34407.14141694
entropy T*S EENTRO = -0.01739758
eigenvalues EBANDS = -2580.67334061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16702558 eV
energy without entropy = -444.14962800 energy(sigma->0) = -444.16122638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1611368E+00 (-0.1996610E-01)
number of electron 325.9999753 magnetization
augmentation part 9.1567643 magnetization
Broyden mixing:
rms(total) = 0.53440E-01 rms(broyden)= 0.50037E-01
rms(prec ) = 0.54228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
2.1867 1.8581 0.8799 0.8799 0.8151 0.5156 0.5156 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36767.41238509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33521584
PAW double counting = 35247.82997155 -34578.38712580
entropy T*S EENTRO = -0.01812697
eigenvalues EBANDS = -2576.65575745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32816239 eV
energy without entropy = -444.31003542 energy(sigma->0) = -444.32212007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1519496E-01 (-0.1560584E-02)
number of electron 325.9999753 magnetization
augmentation part 9.1549750 magnetization
Broyden mixing:
rms(total) = 0.39429E-01 rms(broyden)= 0.39264E-01
rms(prec ) = 0.42625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
2.4322 2.4322 1.0402 1.0402 0.8542 0.8542 0.5271 0.5271 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36767.72294187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30352962
PAW double counting = 35112.30839017 -34442.80547832
entropy T*S EENTRO = -0.01868892
eigenvalues EBANDS = -2576.38821358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34335735 eV
energy without entropy = -444.32466843 energy(sigma->0) = -444.33712771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5055574E-02 (-0.5696995E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1444102 magnetization
Broyden mixing:
rms(total) = 0.16475E-01 rms(broyden)= 0.16055E-01
rms(prec ) = 0.18227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.5133 2.5133 1.0815 1.0815 0.9524 0.8882 0.8882 0.3738 0.5265 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36768.89980684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36256345
PAW double counting = 34963.66701952 -34294.10701753
entropy T*S EENTRO = -0.01874325
eigenvalues EBANDS = -2575.33247381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34841292 eV
energy without entropy = -444.32966967 energy(sigma->0) = -444.34216517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2238838E-02 (-0.1893606E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1518471 magnetization
Broyden mixing:
rms(total) = 0.11536E-01 rms(broyden)= 0.11501E-01
rms(prec ) = 0.13959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
2.5945 2.5945 1.5880 1.0070 1.0070 0.9243 0.7617 0.7617 0.3738 0.5249
0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36769.81669207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40343105
PAW double counting = 34950.41672378 -34280.85252658
entropy T*S EENTRO = -0.01846210
eigenvalues EBANDS = -2574.46317139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35065176 eV
energy without entropy = -444.33218966 energy(sigma->0) = -444.34449773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1620822E-02 (-0.8515817E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1436727 magnetization
Broyden mixing:
rms(total) = 0.15264E-01 rms(broyden)= 0.15120E-01
rms(prec ) = 0.16809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.6937 2.3251 1.4971 1.0842 1.0842 0.8396 0.8396 0.8516 0.8516 0.3738
0.5240 0.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36770.39491917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42995874
PAW double counting = 34943.05453136 -34273.49137948
entropy T*S EENTRO = -0.01916538
eigenvalues EBANDS = -2573.91134419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35227258 eV
energy without entropy = -444.33310720 energy(sigma->0) = -444.34588412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7789142E-03 (-0.2940424E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1519231 magnetization
Broyden mixing:
rms(total) = 0.76646E-02 rms(broyden)= 0.75031E-02
rms(prec ) = 0.93776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.7169 2.2958 2.2958 1.2085 1.2085 0.8541 0.8541 0.3738 0.8730 0.7538
0.7538 0.5244 0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36770.80649529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43627480
PAW double counting = 34949.21750241 -34279.65337309
entropy T*S EENTRO = -0.01840394
eigenvalues EBANDS = -2573.50860193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35305150 eV
energy without entropy = -444.33464755 energy(sigma->0) = -444.34691685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1728662E-02 (-0.2102467E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1447935 magnetization
Broyden mixing:
rms(total) = 0.10778E-01 rms(broyden)= 0.10681E-01
rms(prec ) = 0.11844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
3.0361 2.4793 2.4793 1.0863 1.0863 1.0918 0.9372 0.9372 0.8360 0.8360
0.3738 0.5231 0.5231 0.5656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36771.24959451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44906107
PAW double counting = 34949.89433077 -34280.33249172
entropy T*S EENTRO = -0.01900995
eigenvalues EBANDS = -2573.07712136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35478016 eV
energy without entropy = -444.33577020 energy(sigma->0) = -444.34844351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1829175E-02 (-0.3782254E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1502340 magnetization
Broyden mixing:
rms(total) = 0.36518E-02 rms(broyden)= 0.35375E-02
rms(prec ) = 0.42291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
3.5389 2.6047 1.8420 1.8420 1.1034 1.1034 1.0816 0.9698 0.9698 0.8236
0.8236 0.3738 0.5232 0.5232 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36771.77078634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44961858
PAW double counting = 34946.56181614 -34276.99702846
entropy T*S EENTRO = -0.01847067
eigenvalues EBANDS = -2572.56180413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35660933 eV
energy without entropy = -444.33813866 energy(sigma->0) = -444.35045244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8638133E-03 (-0.1718917E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1508206 magnetization
Broyden mixing:
rms(total) = 0.30141E-02 rms(broyden)= 0.30134E-02
rms(prec ) = 0.33686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
3.9354 2.5156 2.1149 2.1149 1.4278 1.0552 1.0552 0.9088 0.9088 0.7999
0.7999 0.8025 0.3738 0.5235 0.5235 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36771.92958536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44508274
PAW double counting = 34939.40022970 -34269.83288718
entropy T*S EENTRO = -0.01850761
eigenvalues EBANDS = -2572.40185098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35747315 eV
energy without entropy = -444.33896554 energy(sigma->0) = -444.35130394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4137686E-03 (-0.4966387E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1493056 magnetization
Broyden mixing:
rms(total) = 0.13250E-02 rms(broyden)= 0.12956E-02
rms(prec ) = 0.15517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
5.0639 2.6561 2.0509 2.0509 1.1223 1.1223 1.1741 1.1741 1.0286 1.0286
0.8211 0.8211 0.8312 0.3738 0.5233 0.5233 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36772.11482786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45028773
PAW double counting = 34946.19703964 -34276.63202563
entropy T*S EENTRO = -0.01861664
eigenvalues EBANDS = -2572.21978970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35788692 eV
energy without entropy = -444.33927027 energy(sigma->0) = -444.35168137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2240360E-03 (-0.3266201E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1498026 magnetization
Broyden mixing:
rms(total) = 0.11709E-02 rms(broyden)= 0.11664E-02
rms(prec ) = 0.12966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
6.2774 2.8097 2.5374 1.8036 1.4369 1.4369 1.0328 1.0328 1.0483 1.0483
0.8173 0.8173 0.9671 0.8782 0.3738 0.5233 0.5233 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36772.23149381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45078340
PAW double counting = 34948.28593268 -34278.72057006
entropy T*S EENTRO = -0.01857558
eigenvalues EBANDS = -2572.10423313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35811095 eV
energy without entropy = -444.33953537 energy(sigma->0) = -444.35191909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1572685E-03 (-0.1851066E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1493871 magnetization
Broyden mixing:
rms(total) = 0.48804E-03 rms(broyden)= 0.48465E-03
rms(prec ) = 0.53598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
6.6452 2.9678 2.6010 1.8284 1.8284 1.0943 1.0943 1.1175 1.1175 0.9951
0.9951 0.9843 0.8194 0.8194 0.3738 0.8313 0.5233 0.5233 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36772.30631545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45184748
PAW double counting = 34952.05252613 -34282.48836915
entropy T*S EENTRO = -0.01861254
eigenvalues EBANDS = -2572.02939023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35826822 eV
energy without entropy = -444.33965568 energy(sigma->0) = -444.35206404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4180887E-04 (-0.3463185E-06)
number of electron 325.9999753 magnetization
augmentation part 9.1492154 magnetization
Broyden mixing:
rms(total) = 0.32964E-03 rms(broyden)= 0.32735E-03
rms(prec ) = 0.36904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
6.9774 3.2172 2.5412 1.8480 1.8480 1.3982 1.3982 1.0789 1.0789 1.1464
0.9916 0.9916 0.8148 0.8148 0.8465 0.8465 0.3738 0.5233 0.5233 0.5718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36772.32663463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45197696
PAW double counting = 34951.92882808 -34282.36526887
entropy T*S EENTRO = -0.01861953
eigenvalues EBANDS = -2572.00863757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35831003 eV
energy without entropy = -444.33969050 energy(sigma->0) = -444.35210352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3315572E-04 (-0.4651488E-06)
number of electron 325.9999753 magnetization
augmentation part 9.1491463 magnetization
Broyden mixing:
rms(total) = 0.46537E-03 rms(broyden)= 0.46491E-03
rms(prec ) = 0.50478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
7.0728 3.3135 2.3369 2.3369 1.5379 1.5379 1.1641 1.1641 1.0988 1.0988
0.9523 0.9523 0.9028 0.9028 0.8270 0.8270 0.8339 0.3738 0.5233 0.5233
0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36772.33023043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45135288
PAW double counting = 34951.25679884 -34281.69351673
entropy T*S EENTRO = -0.01862390
eigenvalues EBANDS = -2572.00416939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35834318 eV
energy without entropy = -444.33971928 energy(sigma->0) = -444.35213522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1482324E-04 (-0.9831239E-07)
number of electron 325.9999753 magnetization
augmentation part 9.1492682 magnetization
Broyden mixing:
rms(total) = 0.22736E-03 rms(broyden)= 0.22649E-03
rms(prec ) = 0.24572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
7.2586 3.5054 2.5125 2.5125 1.6134 1.6134 1.2202 1.2202 1.4250 1.0537
1.0537 1.0261 1.0261 0.3738 0.8168 0.8168 0.8947 0.8947 0.8692 0.5233
0.5233 0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36772.33253336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45083464
PAW double counting = 34950.62807698 -34281.06439064
entropy T*S EENTRO = -0.01861692
eigenvalues EBANDS = -2572.00177425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35835801 eV
energy without entropy = -444.33974109 energy(sigma->0) = -444.35215237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1324948E-04 (-0.2076042E-06)
number of electron 325.9999753 magnetization
augmentation part 9.1494131 magnetization
Broyden mixing:
rms(total) = 0.14936E-03 rms(broyden)= 0.14782E-03
rms(prec ) = 0.16518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
7.3063 3.5103 2.5869 2.5869 1.8392 1.8392 1.1711 1.1711 1.3054 1.0564
1.0564 1.0622 1.0622 0.3738 0.9217 0.9217 0.8173 0.8173 0.8018 0.8018
0.5233 0.5233 0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36772.33995880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45063669
PAW double counting = 34950.27923769 -34280.71515148
entropy T*S EENTRO = -0.01860922
eigenvalues EBANDS = -2571.99457169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35837126 eV
energy without entropy = -444.33976204 energy(sigma->0) = -444.35216818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4862384E-05 (-0.4252355E-07)
number of electron 325.9999753 magnetization
augmentation part 9.1494131 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.09817134
-Hartree energ DENC = -36772.34393142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45072168
PAW double counting = 34950.11525361 -34280.55126725
entropy T*S EENTRO = -0.01860813
eigenvalues EBANDS = -2571.99059015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35837612 eV
energy without entropy = -444.33976799 energy(sigma->0) = -444.35217341
--------------------------------------------------------------------------------------------------------
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 -89.6041 2 -89.6456 3 -89.6036 4 -89.6138 5 -89.7412
6 -89.7508 7 -89.4726 8 -89.9469 9 -89.4743 10 -89.9406
11 -90.5515 12 -89.5739 13 -89.6169 14 -89.5809 15 -89.6630
16 -89.7321 17 -89.7430 18 -89.5876 19 -89.9375 20 -89.5974
21 -89.9479 22 -89.6012 23 -89.6527 24 -89.6030 25 -89.6170
26 -89.8763 27 -89.7235 28 -89.4528 29 -89.9488 30 -89.4706
31 -89.9385 32 -89.5768 33 -89.6182 34 -89.5780 35 -89.6578
36 -89.6792 37 -89.8503 38 -89.6085 39 -89.9364 40 -89.6137
41 -89.9454 42 -90.4521 43 -76.6536 44 -76.5999 45 -76.7420
46 -76.7473 47 -76.5317 48 -76.4417 49 -76.7455 50 -76.7454
51 -76.3352 52 -76.5518 53 -76.7393 54 -76.7442 55 -76.5649
56 -76.6005 57 -76.7457 58 -76.7398 59 -39.8104 60 -40.0480
61 -40.0806 62 -39.7606 63 -40.4007 64 -40.0772 65 -40.0510
66 -40.1720 67 -39.7295 68 -40.0522 69 -40.0790 70 -39.7415
71 -40.0791 72 -40.0464 73 -38.4504 74 -68.3872 75 -80.7402
76 -80.4531 77 -80.5034 78 -81.0220 79 -79.8953 80 -79.6603
E-fermi : -0.5730 XC(G=0): -5.5570 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2746 2.00000
2 -25.0651 2.00000
3 -24.4948 2.00000
4 -24.4859 2.00000
5 -24.0363 2.00000
6 -21.4820 2.00000
7 -21.4389 2.00000
8 -21.3722 2.00000
9 -20.9514 2.00000
10 -20.9504 2.00000
11 -20.9464 2.00000
12 -20.9450 2.00000
13 -20.9115 2.00000
14 -20.8296 2.00000
15 -20.8028 2.00000
16 -20.7727 2.00000
17 -20.7590 2.00000
18 -20.6824 2.00000
19 -20.6047 2.00000
20 -20.5109 2.00000
21 -20.4496 2.00000
22 -20.2302 2.00000
23 -16.4282 2.00000
24 -12.1230 2.00000
25 -11.4617 2.00000
26 -11.1353 2.00000
27 -11.0503 2.00000
28 -10.7655 2.00000
29 -10.7428 2.00000
30 -10.5041 2.00000
31 -10.4417 2.00000
32 -10.2532 2.00000
33 -10.2232 2.00000
34 -10.1063 2.00000
35 -10.0903 2.00000
36 -9.9991 2.00000
37 -9.9969 2.00000
38 -9.8648 2.00000
39 -9.8256 2.00000
40 -9.8074 2.00000
41 -9.5225 2.00000
42 -9.4856 2.00000
43 -9.4066 2.00000
44 -9.3949 2.00000
45 -9.2742 2.00000
46 -9.1832 2.00000
47 -9.1051 2.00000
48 -8.9247 2.00000
49 -8.8493 2.00000
50 -8.6991 2.00000
51 -8.6347 2.00000
52 -8.5034 2.00000
53 -8.4522 2.00000
54 -8.2641 2.00000
55 -8.1612 2.00000
56 -8.0204 2.00000
57 -7.9277 2.00000
58 -7.7821 2.00000
59 -7.6058 2.00000
60 -7.5677 2.00000
61 -7.4762 2.00000
62 -7.4430 2.00000
63 -7.3912 2.00000
64 -7.3686 2.00000
65 -7.0700 2.00000
66 -7.0272 2.00000
67 -6.9277 2.00000
68 -6.8912 2.00000
69 -6.8415 2.00000
70 -6.7959 2.00000
71 -6.7334 2.00000
72 -6.6850 2.00000
73 -6.6029 2.00000
74 -6.5974 2.00000
75 -6.5404 2.00000
76 -6.4664 2.00000
77 -6.4130 2.00000
78 -6.3490 2.00000
79 -6.1848 2.00000
80 -6.1083 2.00000
81 -6.0422 2.00000
82 -5.9180 2.00000
83 -5.7971 2.00000
84 -5.7045 2.00000
85 -5.6182 2.00000
86 -5.5579 2.00000
87 -5.5095 2.00000
88 -5.4978 2.00000
89 -5.4663 2.00000
90 -5.4208 2.00000
91 -5.3396 2.00000
92 -5.2332 2.00000
93 -5.2184 2.00000
94 -5.1135 2.00000
95 -5.0084 2.00000
96 -4.9229 2.00000
97 -4.8662 2.00000
98 -4.8165 2.00000
99 -4.7711 2.00000
100 -4.7686 2.00000
101 -4.7558 2.00000
102 -4.7042 2.00000
103 -4.6019 2.00000
104 -4.5786 2.00000
105 -4.5096 2.00000
106 -4.4896 2.00000
107 -4.4572 2.00000
108 -4.4348 2.00000
109 -4.4107 2.00000
110 -4.3998 2.00000
111 -4.3587 2.00000
112 -4.3460 2.00000
113 -4.2802 2.00000
114 -4.2262 2.00000
115 -4.2091 2.00000
116 -4.1967 2.00000
117 -4.1707 2.00000
118 -4.1421 2.00000
119 -4.0560 2.00000
120 -3.9909 2.00000
121 -3.9548 2.00000
122 -3.9338 2.00000
123 -3.8592 2.00000
124 -3.8549 2.00000
125 -3.7988 2.00000
126 -3.5634 2.00000
127 -3.5060 2.00000
128 -3.4839 2.00000
129 -3.4758 2.00000
130 -3.4046 2.00000
131 -3.3278 2.00000
132 -3.2956 2.00000
133 -3.2505 2.00000
134 -3.2296 2.00000
135 -3.2226 2.00000
136 -2.9541 2.00000
137 -2.9214 2.00000
138 -2.5748 2.00000
139 -2.4376 2.00000
140 -2.4121 2.00000
141 -2.3271 2.00000
142 -2.2744 2.00000
143 -2.2264 2.00000
144 -2.1244 2.00000
145 -2.0999 2.00000
146 -2.0856 2.00000
147 -2.0692 2.00000
148 -2.0580 2.00000
149 -2.0170 2.00000
150 -2.0073 2.00000
151 -1.9861 2.00000
152 -1.9327 2.00000
153 -1.8616 2.00000
154 -1.8544 2.00000
155 -1.7277 2.00000
156 -1.7107 2.00000
157 -1.5755 2.00000
158 -1.5451 2.00000
159 -1.4229 2.00000
160 -1.2131 2.00006
161 -1.0121 2.00809
162 -0.7514 2.01992
163 -0.5021 0.44007
164 -0.4313 0.07438
165 0.5446 -0.00000
166 0.8654 -0.00000
167 0.8717 -0.00000
168 0.9356 -0.00000
169 0.9378 -0.00000
170 0.9423 -0.00000
171 1.1120 -0.00000
172 1.1398 -0.00000
173 1.1692 -0.00000
174 1.2272 -0.00000
175 1.2764 -0.00000
176 1.4425 -0.00000
177 1.4569 -0.00000
178 1.6051 -0.00000
179 1.7585 -0.00000
180 1.7998 -0.00000
181 1.9248 -0.00000
182 1.9279 -0.00000
183 2.2973 -0.00000
184 2.3053 -0.00000
185 2.3838 -0.00000
186 2.4566 -0.00000
187 2.4605 -0.00000
188 2.5003 -0.00000
189 2.6260 -0.00000
190 2.6715 -0.00000
191 2.6873 -0.00000
192 2.7248 -0.00000
193 2.7456 -0.00000
194 2.7679 -0.00000
195 2.7757 -0.00000
196 3.0437 -0.00000
197 3.0493 -0.00000
198 3.1240 -0.00000
199 3.2038 -0.00000
200 3.3892 -0.00000
201 3.4098 -0.00000
202 3.4162 -0.00000
203 3.4338 -0.00000
204 3.4448 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2734 2.00000
2 -25.0650 2.00000
3 -24.4940 2.00000
4 -24.4855 2.00000
5 -24.0361 2.00000
6 -21.3249 2.00000
7 -21.3229 2.00000
8 -21.2919 2.00000
9 -21.2900 2.00000
10 -21.2091 2.00000
11 -21.1902 2.00000
12 -20.9103 2.00000
13 -20.8187 2.00000
14 -20.7730 2.00000
15 -20.6811 2.00000
16 -20.6314 2.00000
17 -20.6299 2.00000
18 -20.6028 2.00000
19 -20.5911 2.00000
20 -20.5891 2.00000
21 -20.4034 2.00000
22 -20.3725 2.00000
23 -16.4277 2.00000
24 -11.6017 2.00000
25 -11.5858 2.00000
26 -11.0165 2.00000
27 -10.9646 2.00000
28 -10.8101 2.00000
29 -10.7039 2.00000
30 -10.6023 2.00000
31 -10.5827 2.00000
32 -10.5623 2.00000
33 -10.4272 2.00000
34 -10.3661 2.00000
35 -10.2908 2.00000
36 -10.1453 2.00000
37 -10.0836 2.00000
38 -10.0532 2.00000
39 -10.0182 2.00000
40 -9.6158 2.00000
41 -9.5820 2.00000
42 -9.4531 2.00000
43 -9.3923 2.00000
44 -9.3319 2.00000
45 -9.2667 2.00000
46 -9.1619 2.00000
47 -9.1565 2.00000
48 -9.1555 2.00000
49 -9.1105 2.00000
50 -8.5813 2.00000
51 -8.4670 2.00000
52 -8.4299 2.00000
53 -8.2221 2.00000
54 -8.2165 2.00000
55 -8.1440 2.00000
56 -8.0689 2.00000
57 -7.9371 2.00000
58 -7.8395 2.00000
59 -7.6316 2.00000
60 -7.3484 2.00000
61 -7.3343 2.00000
62 -7.2895 2.00000
63 -7.2787 2.00000
64 -7.1948 2.00000
65 -7.1555 2.00000
66 -7.1042 2.00000
67 -6.9515 2.00000
68 -6.8688 2.00000
69 -6.8293 2.00000
70 -6.6443 2.00000
71 -6.5364 2.00000
72 -6.4511 2.00000
73 -6.4240 2.00000
74 -6.3900 2.00000
75 -6.3189 2.00000
76 -6.1588 2.00000
77 -5.9741 2.00000
78 -5.8445 2.00000
79 -5.8147 2.00000
80 -5.7720 2.00000
81 -5.7377 2.00000
82 -5.7129 2.00000
83 -5.6652 2.00000
84 -5.6302 2.00000
85 -5.5924 2.00000
86 -5.5232 2.00000
87 -5.4344 2.00000
88 -5.3876 2.00000
89 -5.2383 2.00000
90 -5.2297 2.00000
91 -5.2114 2.00000
92 -5.1949 2.00000
93 -5.1422 2.00000
94 -5.1269 2.00000
95 -5.0959 2.00000
96 -4.9804 2.00000
97 -4.9535 2.00000
98 -4.8905 2.00000
99 -4.8620 2.00000
100 -4.8381 2.00000
101 -4.7703 2.00000
102 -4.7560 2.00000
103 -4.7449 2.00000
104 -4.7054 2.00000
105 -4.6776 2.00000
106 -4.6620 2.00000
107 -4.5577 2.00000
108 -4.5170 2.00000
109 -4.4599 2.00000
110 -4.3907 2.00000
111 -4.3644 2.00000
112 -4.3494 2.00000
113 -4.3342 2.00000
114 -4.2725 2.00000
115 -4.2402 2.00000
116 -4.1990 2.00000
117 -4.1542 2.00000
118 -4.1080 2.00000
119 -4.0974 2.00000
120 -4.0407 2.00000
121 -4.0117 2.00000
122 -3.9710 2.00000
123 -3.8782 2.00000
124 -3.8446 2.00000
125 -3.7473 2.00000
126 -3.7186 2.00000
127 -3.6765 2.00000
128 -3.6667 2.00000
129 -3.6037 2.00000
130 -3.5961 2.00000
131 -3.4675 2.00000
132 -3.4231 2.00000
133 -3.2473 2.00000
134 -3.2141 2.00000
135 -3.1318 2.00000
136 -3.1079 2.00000
137 -3.0341 2.00000
138 -3.0271 2.00000
139 -2.8723 2.00000
140 -2.8517 2.00000
141 -2.8428 2.00000
142 -2.8051 2.00000
143 -2.6886 2.00000
144 -2.6479 2.00000
145 -2.5693 2.00000
146 -2.4853 2.00000
147 -2.4177 2.00000
148 -2.2716 2.00000
149 -2.1002 2.00000
150 -2.0950 2.00000
151 -2.0886 2.00000
152 -1.9930 2.00000
153 -1.9781 2.00000
154 -1.9463 2.00000
155 -1.9350 2.00000
156 -1.8061 2.00000
157 -1.7969 2.00000
158 -1.7107 2.00000
159 -1.6863 2.00000
160 -1.6253 2.00000
161 -1.6233 2.00000
162 -1.4829 2.00000
163 -1.4747 2.00000
164 -0.5019 0.43821
165 0.6029 -0.00000
166 0.6110 -0.00000
167 1.0790 -0.00000
168 1.0802 -0.00000
169 1.7713 -0.00000
170 1.7971 -0.00000
171 1.8379 -0.00000
172 1.8451 -0.00000
173 1.8651 -0.00000
174 1.8774 -0.00000
175 2.0222 -0.00000
176 2.0300 -0.00000
177 2.2217 -0.00000
178 2.2390 -0.00000
179 2.4197 -0.00000
180 2.4295 -0.00000
181 2.4927 -0.00000
182 2.5042 -0.00000
183 2.5970 -0.00000
184 2.6097 -0.00000
185 2.6124 -0.00000
186 2.6300 -0.00000
187 2.6391 -0.00000
188 2.6530 -0.00000
189 2.8312 -0.00000
190 2.8385 -0.00000
191 2.8651 -0.00000
192 2.8857 -0.00000
193 3.0428 -0.00000
194 3.0621 -0.00000
195 3.5650 -0.00000
196 3.5737 -0.00000
197 3.6472 -0.00000
198 3.6562 -0.00000
199 3.7211 -0.00000
200 3.7276 -0.00000
201 3.7394 -0.00000
202 3.7465 -0.00000
203 3.8506 -0.00000
204 3.8653 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2740 2.00000
2 -25.0645 2.00000
3 -24.4943 2.00000
4 -24.4858 2.00000
5 -24.0359 2.00000
6 -21.4651 2.00000
7 -21.4567 2.00000
8 -21.3717 2.00000
9 -20.9510 2.00000
10 -20.9499 2.00000
11 -20.9468 2.00000
12 -20.9451 2.00000
13 -20.9108 2.00000
14 -20.8336 2.00000
15 -20.8026 2.00000
16 -20.7725 2.00000
17 -20.7581 2.00000
18 -20.6808 2.00000
19 -20.6020 2.00000
20 -20.4891 2.00000
21 -20.4696 2.00000
22 -20.2311 2.00000
23 -16.4282 2.00000
24 -11.8723 2.00000
25 -11.8457 2.00000
26 -11.2490 2.00000
27 -11.2223 2.00000
28 -10.6610 2.00000
29 -10.5911 2.00000
30 -10.3378 2.00000
31 -10.2250 2.00000
32 -10.0995 2.00000
33 -10.0986 2.00000
34 -10.0394 2.00000
35 -9.9920 2.00000
36 -9.9450 2.00000
37 -9.9233 2.00000
38 -9.8953 2.00000
39 -9.8620 2.00000
40 -9.8357 2.00000
41 -9.8178 2.00000
42 -9.5402 2.00000
43 -9.5031 2.00000
44 -9.4286 2.00000
45 -9.4168 2.00000
46 -9.1781 2.00000
47 -9.1285 2.00000
48 -9.0614 2.00000
49 -9.0349 2.00000
50 -8.6964 2.00000
51 -8.5796 2.00000
52 -8.5474 2.00000
53 -8.5299 2.00000
54 -8.2201 2.00000
55 -8.0910 2.00000
56 -8.0347 2.00000
57 -8.0305 2.00000
58 -7.9664 2.00000
59 -7.7354 2.00000
60 -7.5133 2.00000
61 -7.4943 2.00000
62 -7.3984 2.00000
63 -7.2548 2.00000
64 -7.0605 2.00000
65 -7.0222 2.00000
66 -6.9474 2.00000
67 -6.8357 2.00000
68 -6.7949 2.00000
69 -6.7238 2.00000
70 -6.6551 2.00000
71 -6.6151 2.00000
72 -6.6073 2.00000
73 -6.5939 2.00000
74 -6.5727 2.00000
75 -6.5468 2.00000
76 -6.4296 2.00000
77 -6.4084 2.00000
78 -6.3800 2.00000
79 -6.2398 2.00000
80 -6.1561 2.00000
81 -6.0302 2.00000
82 -5.9270 2.00000
83 -5.8802 2.00000
84 -5.8066 2.00000
85 -5.7426 2.00000
86 -5.5213 2.00000
87 -5.5169 2.00000
88 -5.4870 2.00000
89 -5.4349 2.00000
90 -5.2798 2.00000
91 -5.2101 2.00000
92 -5.2043 2.00000
93 -5.1893 2.00000
94 -5.1828 2.00000
95 -5.1700 2.00000
96 -5.1538 2.00000
97 -5.0897 2.00000
98 -4.9680 2.00000
99 -4.9277 2.00000
100 -4.8855 2.00000
101 -4.8054 2.00000
102 -4.7714 2.00000
103 -4.6582 2.00000
104 -4.6251 2.00000
105 -4.5593 2.00000
106 -4.5552 2.00000
107 -4.5083 2.00000
108 -4.4837 2.00000
109 -4.4615 2.00000
110 -4.3886 2.00000
111 -4.3361 2.00000
112 -4.2944 2.00000
113 -4.2931 2.00000
114 -4.2766 2.00000
115 -4.2181 2.00000
116 -4.2088 2.00000
117 -4.1679 2.00000
118 -4.1119 2.00000
119 -4.0764 2.00000
120 -4.0711 2.00000
121 -4.0593 2.00000
122 -3.9531 2.00000
123 -3.7989 2.00000
124 -3.7484 2.00000
125 -3.4130 2.00000
126 -3.3903 2.00000
127 -3.3605 2.00000
128 -3.3436 2.00000
129 -3.2303 2.00000
130 -3.2167 2.00000
131 -3.1999 2.00000
132 -3.1915 2.00000
133 -3.1779 2.00000
134 -3.1415 2.00000
135 -2.9259 2.00000
136 -2.9156 2.00000
137 -2.7323 2.00000
138 -2.7087 2.00000
139 -2.6159 2.00000
140 -2.5702 2.00000
141 -2.5444 2.00000
142 -2.4774 2.00000
143 -2.4613 2.00000
144 -2.4292 2.00000
145 -2.4044 2.00000
146 -2.2734 2.00000
147 -2.0845 2.00000
148 -2.0451 2.00000
149 -2.0090 2.00000
150 -1.9749 2.00000
151 -1.9565 2.00000
152 -1.8494 2.00000
153 -1.8322 2.00000
154 -1.7430 2.00000
155 -1.7352 2.00000
156 -1.4349 2.00000
157 -1.4188 2.00000
158 -1.3607 2.00000
159 -1.3497 2.00000
160 -1.0147 2.00770
161 -1.0071 2.00887
162 -0.8654 2.05862
163 -0.8107 2.07050
164 -0.5015 0.43589
165 0.5827 -0.00000
166 0.6402 -0.00000
167 1.1913 -0.00000
168 1.2000 -0.00000
169 1.2209 -0.00000
170 1.2256 -0.00000
171 1.2882 -0.00000
172 1.3111 -0.00000
173 1.3187 -0.00000
174 1.3238 -0.00000
175 1.3525 -0.00000
176 1.3609 -0.00000
177 1.4066 -0.00000
178 1.4337 -0.00000
179 1.7350 -0.00000
180 1.7487 -0.00000
181 1.8770 -0.00000
182 1.9378 -0.00000
183 1.9776 -0.00000
184 2.0340 -0.00000
185 2.0716 -0.00000
186 2.1034 -0.00000
187 2.2154 -0.00000
188 2.2272 -0.00000
189 2.3288 -0.00000
190 2.3435 -0.00000
191 2.5922 -0.00000
192 2.6943 -0.00000
193 2.7039 -0.00000
194 2.7123 -0.00000
195 2.7440 -0.00000
196 2.7709 -0.00000
197 2.8365 -0.00000
198 2.8715 -0.00000
199 3.1218 -0.00000
200 3.2052 -0.00000
201 3.3192 -0.00000
202 3.3816 -0.00000
203 3.3975 -0.00000
204 3.4072 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2736 2.00000
2 -25.0654 2.00000
3 -24.4945 2.00000
4 -24.4854 2.00000
5 -24.0362 2.00000
6 -21.3117 2.00000
7 -21.3095 2.00000
8 -21.3066 2.00000
9 -21.3049 2.00000
10 -21.2092 2.00000
11 -21.1902 2.00000
12 -20.9107 2.00000
13 -20.8222 2.00000
14 -20.7742 2.00000
15 -20.6784 2.00000
16 -20.6178 2.00000
17 -20.6167 2.00000
18 -20.6035 2.00000
19 -20.6011 2.00000
20 -20.6000 2.00000
21 -20.4041 2.00000
22 -20.3731 2.00000
23 -16.4278 2.00000
24 -11.3690 2.00000
25 -11.3604 2.00000
26 -11.3492 2.00000
27 -11.3254 2.00000
28 -10.8668 2.00000
29 -10.8545 2.00000
30 -10.7782 2.00000
31 -10.7651 2.00000
32 -10.4292 2.00000
33 -10.3100 2.00000
34 -10.2099 2.00000
35 -10.1932 2.00000
36 -9.9432 2.00000
37 -9.7226 2.00000
38 -9.6355 2.00000
39 -9.6190 2.00000
40 -9.6052 2.00000
41 -9.6036 2.00000
42 -9.5822 2.00000
43 -9.5772 2.00000
44 -9.3546 2.00000
45 -9.3099 2.00000
46 -9.2119 2.00000
47 -9.1931 2.00000
48 -9.1645 2.00000
49 -9.1377 2.00000
50 -9.0716 2.00000
51 -9.0329 2.00000
52 -8.5803 2.00000
53 -8.1133 2.00000
54 -7.9966 2.00000
55 -7.9881 2.00000
56 -7.9819 2.00000
57 -7.9766 2.00000
58 -7.9433 2.00000
59 -7.7899 2.00000
60 -7.6922 2.00000
61 -7.4464 2.00000
62 -7.1402 2.00000
63 -7.0877 2.00000
64 -6.9349 2.00000
65 -6.8826 2.00000
66 -6.7947 2.00000
67 -6.7695 2.00000
68 -6.7598 2.00000
69 -6.6691 2.00000
70 -6.6104 2.00000
71 -6.5870 2.00000
72 -6.5650 2.00000
73 -6.5115 2.00000
74 -6.4218 2.00000
75 -6.3085 2.00000
76 -6.2569 2.00000
77 -6.2440 2.00000
78 -6.2016 2.00000
79 -5.9406 2.00000
80 -5.8489 2.00000
81 -5.8170 2.00000
82 -5.7992 2.00000
83 -5.6882 2.00000
84 -5.6147 2.00000
85 -5.5307 2.00000
86 -5.4891 2.00000
87 -5.4591 2.00000
88 -5.3288 2.00000
89 -5.3036 2.00000
90 -5.2886 2.00000
91 -5.2225 2.00000
92 -5.1694 2.00000
93 -5.0969 2.00000
94 -5.0769 2.00000
95 -4.9813 2.00000
96 -4.9550 2.00000
97 -4.9284 2.00000
98 -4.9142 2.00000
99 -4.8846 2.00000
100 -4.8676 2.00000
101 -4.8385 2.00000
102 -4.8087 2.00000
103 -4.7318 2.00000
104 -4.7202 2.00000
105 -4.6777 2.00000
106 -4.6488 2.00000
107 -4.6044 2.00000
108 -4.5380 2.00000
109 -4.4324 2.00000
110 -4.3434 2.00000
111 -4.2151 2.00000
112 -4.1548 2.00000
113 -4.1151 2.00000
114 -4.1056 2.00000
115 -4.1008 2.00000
116 -4.0861 2.00000
117 -4.0302 2.00000
118 -4.0035 2.00000
119 -3.9409 2.00000
120 -3.8841 2.00000
121 -3.8589 2.00000
122 -3.8439 2.00000
123 -3.8297 2.00000
124 -3.8142 2.00000
125 -3.7852 2.00000
126 -3.7602 2.00000
127 -3.7474 2.00000
128 -3.7317 2.00000
129 -3.6435 2.00000
130 -3.6311 2.00000
131 -3.5844 2.00000
132 -3.5371 2.00000
133 -3.4146 2.00000
134 -3.4093 2.00000
135 -3.3624 2.00000
136 -3.3084 2.00000
137 -3.1016 2.00000
138 -3.0563 2.00000
139 -3.0330 2.00000
140 -3.0220 2.00000
141 -2.7133 2.00000
142 -2.7070 2.00000
143 -2.6490 2.00000
144 -2.6425 2.00000
145 -2.5749 2.00000
146 -2.3160 2.00000
147 -2.2865 2.00000
148 -2.2720 2.00000
149 -2.2584 2.00000
150 -2.2133 2.00000
151 -2.1993 2.00000
152 -2.1938 2.00000
153 -2.1737 2.00000
154 -2.1515 2.00000
155 -2.0457 2.00000
156 -1.7067 2.00000
157 -1.6799 2.00000
158 -1.6176 2.00000
159 -1.5994 2.00000
160 -1.5171 2.00000
161 -1.4968 2.00000
162 -1.4792 2.00000
163 -1.4578 2.00000
164 -0.5018 0.43769
165 1.3819 -0.00000
166 1.3834 -0.00000
167 1.3954 -0.00000
168 1.3986 -0.00000
169 1.4640 -0.00000
170 1.4727 -0.00000
171 1.4942 -0.00000
172 1.4977 -0.00000
173 1.5554 -0.00000
174 1.5761 -0.00000
175 1.6132 -0.00000
176 1.6189 -0.00000
177 1.9952 -0.00000
178 2.0043 -0.00000
179 2.0216 -0.00000
180 2.0245 -0.00000
181 2.3648 -0.00000
182 2.3673 -0.00000
183 2.3788 -0.00000
184 2.3881 -0.00000
185 2.8979 -0.00000
186 2.9026 -0.00000
187 2.9354 -0.00000
188 2.9563 -0.00000
189 3.0064 -0.00000
190 3.0100 -0.00000
191 3.0652 -0.00000
192 3.1093 -0.00000
193 3.3657 -0.00000
194 3.3747 -0.00000
195 3.3781 -0.00000
196 3.3868 -0.00000
197 3.5387 -0.00000
198 3.5693 -0.00000
199 3.5820 -0.00000
200 3.6007 -0.00000
201 3.9893 -0.00000
202 3.9990 -0.00000
203 4.0222 -0.00000
204 4.0306 -0.00000
--------------------------------------------------------------------------------------------------------
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
19.165 26.743 0.001 0.001 0.000 0.003 0.002 0.000
26.743 37.321 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.002 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.002 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.002
0.003 0.004 8.002 -0.001 -0.000 14.932 -0.001 -0.000
0.002 0.003 -0.001 8.002 -0.000 -0.001 14.932 -0.000
0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932
total augmentation occupancy for first ion, spin component: 1
5.538 -2.067 -0.003 0.022 -0.002 0.004 -0.005 0.001
-2.067 0.885 -0.015 -0.028 0.002 0.001 0.006 -0.001
-0.003 -0.015 2.982 0.005 0.008 -0.667 0.003 -0.003
0.022 -0.028 0.005 2.897 0.006 0.003 -0.649 -0.002
-0.002 0.002 0.008 0.006 2.874 -0.003 -0.002 -0.638
0.004 0.001 -0.667 0.003 -0.003 0.157 -0.001 0.001
-0.005 0.006 0.003 -0.649 -0.002 -0.001 0.153 0.000
0.001 -0.001 -0.003 -0.002 -0.638 0.001 0.000 0.150
------------------------ 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 28007.58927-33437.01848 27487.46179 76.95409 -78.46056 -133.46934
Hartree 32442.93719-27173.84471 31503.22916 70.18795 -85.02134 -85.98436
E(xc) -1327.97505 -1329.61335 -1327.39975 0.10091 0.01717 -0.21523
Local -64700.59092 56334.03976-63218.35283 -161.33670 169.09242 197.24403
n-local 896.25117 908.50062 909.13067 -2.80366 1.70273 0.63250
augment -25.88942 -17.66420 -26.16088 1.52983 -1.12338 5.02155
Kinetic 4559.83786 4554.53463 4507.87223 14.77238 -6.96565 15.63717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2832456 -16.5090675 -19.6629472 -0.5951977 -0.7585967 -1.1336748
in kB -2.5010360 -12.5759009 -14.9783915 -0.4533961 -0.5778665 -0.8635849
external PRESSURE = -10.0184428 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.273E+00 0.140E+03 0.268E+01 0.253E+00 -.140E+03 -.311E+01 0.194E-01 0.550E+00 0.431E+00 0.777E-06 0.388E-03 0.538E-05
-.263E-01 0.806E+02 -.220E+01 0.363E-01 -.809E+02 0.187E+01 -.168E-01 0.295E+00 0.319E+00 -.822E-07 0.325E-03 -.277E-04
-.214E+00 0.140E+03 -.253E+01 0.182E+00 -.140E+03 0.297E+01 0.346E-01 0.517E+00 -.437E+00 0.469E-06 0.405E-03 -.529E-04
0.412E+00 0.862E+02 -.899E+00 -.436E+00 -.857E+02 0.848E+00 0.214E-01 -.456E+00 0.731E-01 -.157E-05 0.319E-03 0.190E-04
0.390E+00 -.344E+02 0.516E+02 0.442E+00 0.349E+02 -.535E+02 -.829E+00 -.623E+00 0.181E+01 0.426E-05 -.574E-03 0.684E-05
0.110E+02 -.424E+02 -.330E+02 -.111E+02 0.414E+02 0.349E+02 0.190E+00 0.105E+01 -.183E+01 0.735E-05 -.429E-03 -.665E-04
-.114E+01 0.264E+02 0.563E+00 0.114E+01 -.257E+02 -.126E+01 0.514E-02 -.697E+00 0.722E+00 -.553E-05 -.141E-04 0.474E-04
-.281E+01 0.208E+03 0.517E+02 0.282E+01 -.207E+03 -.533E+02 -.127E-02 -.109E+01 0.155E+01 -.322E-05 0.475E-03 -.766E-04
0.192E+01 0.263E+02 -.116E+01 -.181E+01 -.257E+02 0.178E+01 -.127E+00 -.642E+00 -.642E+00 0.668E-05 -.239E-04 -.821E-04
-.283E+01 0.209E+03 -.502E+02 0.284E+01 -.208E+03 0.517E+02 0.124E-02 -.132E+01 -.152E+01 0.320E-05 0.417E-03 -.866E-04
-.158E+02 -.341E+03 0.167E+02 0.191E+02 0.341E+03 -.152E+02 -.313E+01 0.169E+00 -.190E+01 -.673E-04 -.128E-02 0.124E-03
-.389E+00 0.139E+03 0.319E+01 0.367E+00 -.139E+03 -.347E+01 0.241E-01 0.231E+00 0.289E+00 0.131E-05 0.460E-03 0.312E-04
-.399E+00 0.860E+02 0.945E+00 0.421E+00 -.855E+02 -.878E+00 -.127E-01 -.458E+00 -.815E-01 0.154E-05 0.312E-03 -.273E-04
-.164E+00 0.138E+03 -.360E+01 0.153E+00 -.139E+03 0.381E+01 0.128E-01 0.320E+00 -.221E+00 -.370E-05 0.443E-03 0.164E-04
0.263E+00 0.799E+02 0.249E+01 -.274E+00 -.802E+02 -.209E+01 0.128E-02 0.295E+00 -.383E+00 0.333E-07 0.318E-03 0.385E-04
-.546E+01 -.415E+02 0.345E+02 0.527E+01 0.406E+02 -.362E+02 0.201E+00 0.978E+00 0.172E+01 0.557E-05 -.408E-03 0.365E-04
0.100E+02 -.279E+02 -.453E+02 -.102E+02 0.286E+02 0.475E+02 0.173E+00 -.114E+01 -.195E+01 -.110E-04 -.574E-03 0.242E-04
-.595E+00 0.224E+02 0.188E+01 0.731E+00 -.217E+02 -.222E+01 -.138E+00 -.762E+00 0.311E+00 0.716E-07 -.392E-04 0.967E-04
-.281E+01 0.210E+03 0.504E+02 0.282E+01 -.209E+03 -.519E+02 -.423E-02 -.134E+01 0.153E+01 0.240E-05 0.318E-03 0.321E-04
0.184E+01 0.213E+02 -.216E+01 -.197E+01 -.206E+02 0.244E+01 0.130E+00 -.692E+00 -.269E+00 -.185E-05 -.339E-04 -.616E-04
-.279E+01 0.208E+03 -.519E+02 0.279E+01 -.207E+03 0.535E+02 -.169E-02 -.110E+01 -.162E+01 0.232E-05 0.397E-03 0.146E-03
-.107E+00 0.140E+03 0.263E+01 0.982E-01 -.140E+03 -.308E+01 0.827E-02 0.517E+00 0.447E+00 -.435E-06 0.389E-03 0.455E-05
0.102E+00 0.818E+02 -.186E+01 -.114E+00 -.821E+02 0.157E+01 0.190E-01 0.224E+00 0.252E+00 -.319E-06 0.325E-03 -.327E-04
-.327E+00 0.140E+03 -.249E+01 0.289E+00 -.140E+03 0.293E+01 0.379E-01 0.527E+00 -.444E+00 0.104E-05 0.404E-03 -.519E-04
-.253E+00 0.862E+02 -.857E+00 0.296E+00 -.858E+02 0.808E+00 -.431E-01 -.399E+00 0.609E-01 0.256E-05 0.324E-03 0.169E-04
-.379E+00 -.629E+01 0.530E+02 0.619E+00 0.558E+01 -.557E+02 -.253E+00 0.503E+00 0.252E+01 -.134E-05 -.448E-03 0.812E-04
-.752E+01 -.444E+02 -.370E+02 0.735E+01 0.433E+02 0.388E+02 0.145E+00 0.106E+01 -.174E+01 0.265E-05 -.464E-03 -.536E-04
0.803E+00 0.291E+02 0.272E+00 -.877E+00 -.282E+02 -.112E+01 0.761E-01 -.936E+00 0.894E+00 0.767E-06 -.156E-04 0.508E-04
-.274E+01 0.208E+03 0.515E+02 0.274E+01 -.207E+03 -.531E+02 0.139E-02 -.110E+01 0.157E+01 0.452E-05 0.491E-03 -.956E-04
-.107E+01 0.273E+02 -.192E+01 0.116E+01 -.266E+02 0.263E+01 -.658E-01 -.752E+00 -.756E+00 -.546E-05 -.262E-04 -.828E-04
-.280E+01 0.209E+03 -.502E+02 0.280E+01 -.208E+03 0.517E+02 0.122E-02 -.132E+01 -.150E+01 0.210E-05 0.410E-03 -.871E-04
-.199E+00 0.139E+03 0.332E+01 0.168E+00 -.139E+03 -.357E+01 0.324E-01 0.244E+00 0.258E+00 -.817E-06 0.457E-03 0.324E-04
0.359E+00 0.863E+02 0.105E+01 -.367E+00 -.859E+02 -.958E+00 0.209E-02 -.423E+00 -.105E+00 -.280E-05 0.317E-03 -.231E-04
-.274E+00 0.139E+03 -.337E+01 0.260E+00 -.139E+03 0.362E+01 0.148E-01 0.294E+00 -.265E+00 0.334E-05 0.441E-03 0.140E-04
-.302E+00 0.813E+02 0.201E+01 0.319E+00 -.816E+02 -.170E+01 -.749E-02 0.257E+00 -.291E+00 -.107E-06 0.317E-03 0.412E-04
0.131E+02 -.373E+02 0.337E+02 -.133E+02 0.362E+02 -.355E+02 0.136E+00 0.108E+01 0.171E+01 0.109E-04 -.426E-03 0.351E-04
-.484E+01 -.176E+01 -.473E+02 0.483E+01 0.126E+01 0.501E+02 0.573E-01 0.255E+00 -.267E+01 0.360E-05 -.424E-03 -.514E-04
0.152E+01 0.275E+02 0.520E+00 -.150E+01 -.269E+02 -.824E+00 -.253E-01 -.629E+00 0.282E+00 0.264E-05 -.243E-04 0.102E-03
-.282E+01 0.210E+03 0.503E+02 0.281E+01 -.209E+03 -.519E+02 0.297E-02 -.135E+01 0.153E+01 0.284E-05 0.300E-03 0.447E-04
-.230E+01 0.263E+02 0.254E+00 0.223E+01 -.257E+02 0.343E-01 0.681E-01 -.554E+00 -.252E+00 0.160E-05 -.181E-04 -.703E-04
-.279E+01 0.208E+03 -.520E+02 0.279E+01 -.207E+03 0.536E+02 -.368E-02 -.112E+01 -.157E+01 0.166E-05 0.392E-03 0.146E-03
0.128E+02 -.344E+03 -.212E+02 -.161E+02 0.344E+03 0.198E+02 0.364E+01 -.103E+00 0.168E+01 0.108E-04 -.118E-02 0.110E-03
-.191E+02 -.196E+03 0.180E+02 0.231E+02 0.189E+03 -.679E+00 -.408E+01 0.707E+01 -.171E+02 -.163E-04 -.134E-02 0.432E-04
-.108E+01 -.451E+03 -.556E+01 0.234E+02 0.473E+03 0.122E+02 -.223E+02 -.215E+02 -.664E+01 0.910E-04 -.140E-02 0.144E-03
0.259E+02 0.618E+03 0.503E+02 -.495E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.628E+01 0.216E-04 0.878E-03 0.152E-05
0.261E+02 0.621E+03 -.501E+02 -.499E+02 -.642E+03 0.566E+02 0.238E+02 0.209E+02 -.653E+01 0.468E-05 0.365E-03 -.331E-03
-.218E+01 -.434E+03 0.108E+02 0.252E+02 0.455E+03 -.174E+02 -.230E+02 -.207E+02 0.661E+01 0.951E-04 -.128E-02 -.192E-03
-.255E+02 -.350E+03 -.699E+02 0.593E+02 0.355E+03 0.585E+02 -.336E+02 -.473E+01 0.113E+02 -.403E-04 -.137E-02 0.578E-04
0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.642E+03 -.569E+02 0.238E+02 0.209E+02 0.648E+01 0.565E-05 0.156E-03 -.121E-04
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.565E+02 0.236E+02 0.206E+02 -.604E+01 0.115E-04 0.707E-03 0.332E-03
0.408E+02 -.328E+03 0.497E+02 -.701E+02 0.330E+03 -.301E+02 0.293E+02 -.165E+01 -.195E+02 0.327E-04 -.138E-02 0.268E-04
-.462E+02 -.445E+03 -.230E+02 0.683E+02 0.466E+03 0.292E+02 -.221E+02 -.214E+02 -.620E+01 0.107E-04 -.131E-02 0.842E-04
0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.639E+03 -.565E+02 0.236E+02 0.209E+02 0.620E+01 -.130E-04 0.883E-03 0.198E-05
0.261E+02 0.620E+03 -.500E+02 -.499E+02 -.641E+03 0.565E+02 0.238E+02 0.210E+02 -.653E+01 -.455E-05 0.346E-03 -.325E-03
-.463E+02 -.451E+03 0.601E+01 0.687E+02 0.472E+03 -.125E+02 -.224E+02 -.209E+02 0.651E+01 0.167E-04 -.136E-02 -.261E-03
-.122E+01 -.203E+03 -.107E+02 -.209E+00 0.197E+03 -.678E+01 0.138E+01 0.614E+01 0.173E+02 0.214E-04 -.139E-02 0.449E-04
0.261E+02 0.621E+03 0.505E+02 -.499E+02 -.642E+03 -.570E+02 0.238E+02 0.210E+02 0.647E+01 -.552E-05 0.166E-03 -.100E-04
0.260E+02 0.617E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.606E+01 0.133E-04 0.684E-03 0.324E-03
0.402E+02 -.848E+02 0.315E+02 -.454E+02 0.856E+02 -.360E+02 0.512E+01 -.825E+00 0.452E+01 0.549E-04 -.243E-03 0.372E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.805E+00 -.466E+01 -.616E-05 0.136E-03 0.176E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.843E+00 0.470E+01 0.252E-04 0.360E-04 -.608E-04
0.421E+02 -.854E+02 -.292E+02 -.473E+02 0.864E+02 0.337E+02 0.514E+01 -.105E+01 -.448E+01 0.542E-04 -.234E-03 -.463E-04
0.493E+02 -.117E+03 -.114E+02 -.558E+02 0.123E+03 0.104E+02 0.628E+01 -.545E+01 0.104E+01 -.244E-04 -.217E-03 0.520E-05
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.835E+00 -.470E+01 0.244E-04 0.267E-04 -.702E-05
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.465E+01 0.168E-04 0.125E-03 0.321E-04
-.375E+02 -.116E+03 0.209E+02 0.431E+02 0.121E+03 -.210E+02 -.572E+01 -.563E+01 0.664E-01 0.188E-04 -.233E-03 0.696E-05
0.379E+02 -.818E+02 0.295E+02 -.431E+02 0.827E+02 -.340E+02 0.516E+01 -.887E+00 0.441E+01 0.336E-04 -.223E-03 0.168E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.811E+00 -.467E+01 0.146E-04 0.131E-03 0.315E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.840E+00 0.471E+01 0.164E-04 0.348E-04 -.548E-04
0.349E+02 -.848E+02 -.335E+02 -.400E+02 0.858E+02 0.380E+02 0.506E+01 -.945E+00 -.447E+01 0.564E-04 -.236E-03 -.704E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.838E+00 -.470E+01 0.136E-04 0.248E-04 -.166E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.465E+01 0.205E-04 0.122E-03 0.249E-04
0.116E+02 -.138E+03 -.116E+02 -.118E+02 0.144E+03 0.117E+02 0.245E+00 -.643E+01 -.111E+00 -.645E-04 -.389E-03 0.103E-03
0.176E+02 -.481E+03 -.201E+02 -.186E+02 0.479E+03 0.209E+02 0.813E+00 0.273E+01 -.105E+01 -.974E-04 -.167E-02 0.148E-03
-.208E+03 -.752E+03 -.529E+02 0.249E+03 0.767E+03 0.460E+02 -.407E+02 -.144E+02 0.680E+01 -.804E-04 -.158E-02 0.221E-03
-.406E+02 -.766E+03 0.329E+03 0.494E+02 0.785E+03 -.371E+03 -.872E+01 -.196E+02 0.422E+02 -.185E-03 -.186E-02 0.315E-03
0.482E+02 -.784E+03 -.327E+03 -.573E+02 0.803E+03 0.369E+03 0.907E+01 -.185E+02 -.429E+02 0.129E-03 -.137E-02 -.143E-03
0.199E+03 -.745E+03 0.515E+02 -.239E+03 0.759E+03 -.458E+02 0.401E+02 -.134E+02 -.567E+01 0.196E-03 -.168E-02 0.109E-03
0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.210E+03 0.922E+01 -.897E+01 -.112E+02 -.179E-02 0.656E-03 0.277E-02
-.192E+03 -.694E+03 0.249E+03 0.202E+03 0.694E+03 -.261E+03 -.103E+02 -.403E-01 0.125E+02 0.167E-02 -.498E-03 -.184E-02
-----------------------------------------------------------------------------------------------
-.717E+02 0.699E+01 0.629E+01 -.853E-13 0.216E-11 0.000E+00 0.717E+02 -.698E+01 -.632E+01 0.327E-03 -.130E-01 0.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50010 7.77309 0.68502 -0.000120 0.009526 0.003179
6.50252 9.75429 4.82121 -0.006781 0.014192 -0.015436
0.75162 7.77186 2.09211 0.003550 0.007106 0.002028
0.75348 9.70373 3.44450 -0.003458 0.000798 0.022244
6.54937 13.70166 4.72192 0.002345 -0.110416 -0.062371
0.78976 13.60916 3.33954 0.013609 -0.017555 0.011200
6.51395 11.61371 0.70087 0.005777 -0.027812 0.025058
6.47283 5.80246 4.79070 0.003952 0.005670 -0.006473
0.76250 11.61070 2.09294 -0.013315 -0.026259 -0.021799
0.72509 5.78432 3.40432 0.002192 0.004477 0.012282
2.58320 16.61301 5.69798 0.097017 0.414121 -0.373123
6.50191 7.78865 6.11707 0.002519 0.001662 0.011272
6.50695 9.71155 10.17729 0.009636 0.014012 -0.014366
0.75530 7.79727 7.51597 0.001511 0.003507 -0.007829
0.76119 9.77617 8.80123 -0.009114 -0.011221 0.017951
6.51580 13.60710 10.28086 0.009517 0.003272 -0.022782
0.76860 13.71599 8.91532 -0.036199 -0.404472 0.267482
6.51436 11.75259 6.10054 -0.002103 -0.012428 -0.024764
6.47330 5.78291 10.21580 0.000823 0.004135 -0.011311
0.75763 11.77341 7.51276 -0.002682 -0.001152 0.010570
0.72648 5.80351 8.83214 0.002538 0.010484 0.005730
2.66715 7.77253 0.68535 -0.000934 -0.003390 0.004612
2.67023 9.75498 4.81986 0.007320 -0.032428 -0.038948
4.58350 7.77110 2.09028 0.000222 0.012659 0.004135
4.58797 9.70197 3.44351 0.000792 0.022396 0.012556
2.72010 13.64963 4.68796 -0.012508 -0.211538 -0.125757
4.64599 13.61619 3.33646 -0.020479 -0.004215 0.036235
2.67921 11.60431 0.71595 0.002455 -0.036783 0.042714
2.64171 5.79952 4.78992 -0.000201 0.007000 -0.007750
4.60245 11.61425 2.09372 0.019481 -0.026933 -0.040194
4.55722 5.78532 3.40357 -0.001058 0.003626 0.012551
2.66976 7.78743 6.11485 0.001219 -0.003264 0.009197
2.67479 9.71128 10.18109 -0.005387 0.003290 -0.016881
4.58541 7.79373 7.51509 -0.000057 -0.010994 -0.012346
4.58991 9.76680 8.80233 0.009033 -0.020971 0.023819
2.66529 13.58885 10.30509 0.024203 -0.006961 -0.045840
4.57428 13.64591 8.94075 0.048527 -0.240403 0.135957
2.67403 11.74137 6.10833 -0.002662 -0.027026 -0.020352
2.64162 5.78232 10.21674 0.000437 0.001952 -0.009405
4.59478 11.74752 7.50025 0.003637 0.002409 0.036698
4.55736 5.80256 8.83173 -0.001984 0.002921 0.010259
4.59647 16.65410 8.04825 0.333265 0.216930 0.220420
2.74359 15.00023 5.62783 -0.005747 0.137905 0.142986
0.85472 14.93523 2.30199 -0.008352 -0.006436 -0.004374
2.55822 4.50157 5.86621 0.006903 0.002640 0.009802
0.64051 4.47549 2.34111 0.006969 -0.001434 -0.007813
2.77351 14.90993 0.50228 0.001280 0.016670 0.025416
0.92691 15.13693 8.10610 0.153037 0.157800 -0.150389
2.55701 4.47541 0.44476 0.006204 -0.002148 0.007608
0.64265 4.51380 7.74612 0.006205 -0.000956 -0.006684
6.49905 15.06343 5.65782 0.054915 0.144426 0.055796
4.70397 14.93113 2.28977 0.004313 0.005571 -0.004324
6.38874 4.50656 5.86907 0.006022 -0.004135 0.008252
4.47363 4.47651 2.34060 0.004549 -0.006537 -0.007477
6.60201 14.93098 0.48162 0.036705 0.011547 -0.013345
4.55178 15.03188 8.06076 -0.052143 0.136561 -0.118146
6.38958 4.47661 0.44431 0.005389 -0.003004 0.008589
4.47333 4.51155 7.74762 0.006820 -0.005157 -0.008653
0.09049 15.02175 1.64734 -0.009088 0.021454 -0.003575
7.14952 4.42424 6.52144 -0.001801 -0.000886 -0.002623
1.39919 4.38854 1.68868 -0.002264 -0.000857 0.003134
2.00818 15.02769 1.14911 -0.009269 0.016636 0.015434
0.17918 15.74756 7.99817 -0.244361 0.208390 -0.029943
7.14773 4.39072 1.09772 -0.002736 -0.001337 -0.002721
1.40406 4.42783 7.09497 -0.001712 -0.000854 0.003322
7.21772 15.73229 5.62884 -0.091557 -0.039281 -0.021055
3.92994 15.02616 1.64646 -0.000660 0.010426 0.005782
3.31832 4.41848 6.51911 -0.002791 0.002051 -0.003231
5.23183 4.39009 1.68767 -0.000545 -0.001677 0.001509
5.83901 15.03525 1.13665 -0.027209 0.004624 0.006413
3.31546 4.38920 1.09754 -0.000734 -0.000990 -0.001079
5.23456 4.42743 7.09596 -0.001768 -0.001099 0.002852
3.48309 18.34132 6.94248 -0.011903 -0.396050 0.027925
3.52631 17.28776 6.92147 -0.178421 0.345992 -0.227484
6.14505 17.06764 7.81713 -0.146330 -0.109676 -0.038061
2.87674 17.23512 4.24305 0.045586 -0.200210 0.355385
4.29819 17.24157 9.50622 -0.030984 -0.113379 -0.013709
1.01035 16.94723 5.88307 -0.074091 -0.093361 0.015704
3.36109 20.06387 7.10647 0.017340 0.038475 -0.025143
4.38972 19.79873 5.85614 0.055695 0.198374 -0.066501
-----------------------------------------------------------------------------------
total drift: -0.004169 0.003295 -0.034190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3583761194 eV
energy without entropy= -444.3397679855 energy(sigma->0) = -444.35217341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.927 0.165 1.797
6 0.709 0.930 0.151 1.790
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.725
10 0.706 0.917 0.148 1.771
11 0.627 0.951 0.479 2.058
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 1.706
15 0.724 0.921 0.060 1.705
16 0.709 0.928 0.151 1.788
17 0.705 0.930 0.169 1.804
18 0.725 0.920 0.056 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.918 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.923 0.169 1.797
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.722
31 0.706 0.917 0.148 1.772
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 0.924 0.060 1.708
36 0.710 0.934 0.153 1.796
37 0.704 0.924 0.170 1.799
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.149 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.958 0.487 2.074
43 1.236 2.981 0.005 4.222
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.951 0.010 4.206
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.983 0.005 4.223
57 1.247 2.931 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 0.143
63 0.149 0.006 0.000 0.156
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 0.152
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 0.141 0.004 0.000 0.145
74 0.960 2.263 0.008 3.231
75 1.472 3.751 0.005 5.228
76 1.474 3.745 0.006 5.225
77 1.474 3.750 0.006 5.229
78 1.472 3.756 0.005 5.232
79 1.503 3.557 0.004 5.064
80 1.505 3.547 0.004 5.056
--------------------------------------------------
tot 61.82 110.43 5.02 177.27
total amount of memory used by VASP MPI-rank0 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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): 763.492
User time (sec): 761.720
System time (sec): 1.772
Elapsed time (sec): 763.662
Maximum memory used (kb): 1593992.
Average memory used (kb): N/A
Minor page faults: 169705
Major page faults: 0
Voluntary context switches: 9620