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 22:09:53
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 = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
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 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.999 0.459 0.075- 3 2.33 22 2.39 12 2.39 18 2.45
2 0.987 0.541 0.434- 43 1.66 23 2.35 4 2.35 11 2.38
3 0.251 0.461 0.195- 1 2.33 10 2.33 4 2.38 20 2.38
4 0.239 0.540 0.310- 44 1.69 21 2.34 2 2.35 3 2.38
5 0.984 0.234 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.234 0.234 0.316- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.984 0.307 0.061- 8 2.34 27 2.34 18 2.37
8 0.234 0.307 0.185- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.984 0.383 0.435- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.234 0.383 0.312- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.991 0.462 0.553- 32 2.34 9 2.36 13 2.38 2 2.38
12 0.996 0.537 0.951- 45 1.69 14 2.32 33 2.36 1 2.39
13 0.237 0.463 0.687- 30 2.38 11 2.38 19 2.42 14 2.43
14 0.227 0.542 0.813- 41 1.71 12 2.32 31 2.35 13 2.43
15 0.234 0.234 0.816- 51 1.64 34 2.29 17 2.33
16 0.984 0.307 0.561- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.234 0.307 0.685- 15 2.33 16 2.34 19 2.37
18 0.984 0.383 0.935- 19 2.34 38 2.34 7 2.37 1 2.45
19 0.234 0.383 0.812- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.492 0.463 0.056- 48 2.07 3 2.38 22 2.38 37 2.41 31 2.46
21 0.492 0.542 0.432- 42 1.69 23 2.34 4 2.34 30 2.41
22 0.735 0.460 0.193- 29 2.33 23 2.34 20 2.38 1 2.39
23 0.740 0.539 0.307- 46 1.70 21 2.34 22 2.34 2 2.35
24 0.484 0.234 0.431- 6 2.29 25 2.29
25 0.734 0.234 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.484 0.307 0.061- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.734 0.307 0.185- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.484 0.383 0.435- 10 2.34 29 2.34 30 2.40
29 0.734 0.383 0.312- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.485 0.463 0.556- 32 2.35 13 2.38 28 2.40 21 2.41
31 0.470 0.547 0.943- 47 1.68 14 2.35 33 2.38 20 2.46
32 0.740 0.461 0.676- 11 2.34 30 2.35 33 2.41 38 2.44
33 0.734 0.525 0.839- 48 1.74 12 2.36 31 2.38 32 2.41
34 0.484 0.234 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.734 0.234 0.816- 54 1.67 34 2.29 36 2.33
36 0.734 0.307 0.685- 35 2.33 16 2.34 38 2.37
37 0.484 0.383 0.935- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.734 0.383 0.812- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.185 0.657 0.817- 41 1.72 56 2.11
40 0.501 0.661 0.507- 42 1.61 57 2.02 55 2.03 58 2.06
41 0.183 0.599 0.734- 14 1.71 39 1.72
42 0.504 0.598 0.517- 40 1.61 21 1.69
43 0.962 0.591 0.530- 59 0.99 2 1.66
44 0.248 0.591 0.209- 60 1.01 4 1.69
45 1.000 0.593 0.039- 61 1.01 12 1.69
46 0.748 0.590 0.205- 62 1.00 23 1.70
47 0.488 0.600 0.037- 63 1.01 31 1.68
48 0.694 0.470 0.930- 64 1.00 33 1.74 20 2.07
49 0.969 0.180 0.528- 67 0.97 5 1.73
50 0.230 0.180 0.219- 68 0.98 6 1.72
51 0.163 0.174 0.790- 69 0.99 15 1.64
52 0.762 0.179 0.228- 70 0.99 25 1.70
53 0.495 0.181 0.028- 71 0.99 34 1.70
54 0.802 0.178 0.752- 72 1.00 35 1.67
55 0.285 0.682 0.411- 40 2.03
56 0.993 0.700 0.720- 39 2.11
57 0.718 0.693 0.431- 40 2.02
58 0.489 0.693 0.682- 40 2.06
59 0.048 0.597 0.597- 43 0.99
60 0.147 0.594 0.150- 44 1.01
61 0.899 0.595 0.099- 45 1.01
62 0.646 0.595 0.148- 46 1.00
63 0.393 0.601 0.102- 47 1.01
64 0.800 0.448 0.946- 48 1.00
65 0.225 0.797 0.477- 74 1.02
66 0.302 0.787 0.337- 74 1.03
67 0.979 0.146 0.489- 49 0.97
68 0.112 0.169 0.194- 50 0.98
69 0.037 0.169 0.774- 51 0.99
70 0.679 0.175 0.159- 52 0.99
71 0.394 0.178 0.085- 53 0.99
72 0.839 0.179 0.663- 54 1.00
73 0.261 0.847 0.385- 74 1.02
74 0.310 0.812 0.413- 73 1.02 65 1.02 66 1.03
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.999279030 0.459062890 0.074959560
0.987298470 0.540713840 0.434464540
0.251368350 0.460515920 0.194863530
0.239212810 0.540199680 0.310404590
0.983974900 0.233930430 0.430828660
0.233974900 0.233930430 0.315843260
0.983974900 0.306847790 0.061445800
0.233974900 0.306847790 0.185226120
0.983974900 0.383351920 0.435058250
0.233974900 0.383351920 0.311613670
0.991091980 0.461577240 0.553164120
0.996085700 0.537398660 0.951285670
0.237227190 0.462629040 0.687142000
0.226776860 0.541844660 0.812744960
0.233974900 0.233930430 0.815843260
0.983974900 0.306847790 0.561445800
0.233974900 0.306847790 0.685226120
0.983974900 0.383351920 0.935058250
0.233974900 0.383351920 0.811613670
0.491895610 0.463054910 0.055891300
0.491824270 0.541974290 0.432353990
0.735377120 0.460049190 0.192655240
0.740155500 0.538601150 0.306737570
0.483974900 0.233930430 0.430828660
0.733974900 0.233930430 0.315843260
0.483974900 0.306847790 0.061445800
0.733974900 0.306847790 0.185226120
0.483974900 0.383351920 0.435058250
0.733974900 0.383351920 0.311613670
0.485472580 0.463018430 0.555750960
0.470300970 0.547347100 0.943367290
0.740148640 0.460559380 0.676377020
0.734106210 0.525376480 0.839469290
0.483974900 0.233930430 0.930828660
0.733974900 0.233930430 0.815843260
0.733974900 0.306847790 0.685226120
0.483974900 0.383351920 0.935058250
0.733974900 0.383351920 0.811613670
0.184684440 0.656721360 0.817097020
0.501202410 0.661365850 0.507304480
0.183236810 0.598996080 0.733870920
0.504224410 0.597801460 0.517201040
0.962052650 0.591417390 0.529724840
0.248411640 0.591013910 0.208971280
0.999883050 0.592622040 0.039252750
0.748273800 0.589696670 0.205295970
0.488473990 0.599881390 0.037073250
0.693863310 0.469805980 0.930094750
0.968606870 0.180284380 0.528316500
0.229813790 0.179887380 0.219250030
0.163473330 0.173974060 0.790046300
0.762006010 0.179168030 0.227945730
0.494604310 0.181428630 0.028308530
0.802301440 0.177613050 0.751698350
0.284633120 0.682487270 0.410941380
0.992899240 0.699893880 0.720414720
0.718091710 0.692851260 0.430580740
0.489230650 0.692981940 0.682080240
0.047871770 0.597069980 0.596531940
0.147109890 0.594472400 0.150287310
0.898669560 0.595200830 0.099203050
0.646332440 0.594658710 0.148191120
0.393278790 0.601493230 0.101861220
0.800130160 0.447834680 0.946222770
0.225074150 0.796850430 0.476717400
0.301854740 0.787114730 0.337433040
0.978819580 0.145827850 0.489173450
0.112204780 0.169391410 0.193980770
0.037292670 0.169015080 0.773969950
0.678977580 0.175102500 0.158723770
0.394248550 0.177578900 0.085361720
0.839372500 0.179490600 0.663124080
0.260670310 0.847166230 0.385170730
0.310343270 0.811636170 0.412779600
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
----------------------------------------------------------------------------------------
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= 184
number of dos NEDOS = 301 number of ions NIONS = 74
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 = 40 14 4 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.14E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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
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 38
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)
0.99927903 0.45906289 0.07495956
0.98729847 0.54071384 0.43446454
0.25136835 0.46051592 0.19486353
0.23921281 0.54019968 0.31040459
0.98397490 0.23393043 0.43082866
0.23397490 0.23393043 0.31584326
0.98397490 0.30684779 0.06144580
0.23397490 0.30684779 0.18522612
0.98397490 0.38335192 0.43505825
0.23397490 0.38335192 0.31161367
0.99109198 0.46157724 0.55316412
0.99608570 0.53739866 0.95128567
0.23722719 0.46262904 0.68714200
0.22677686 0.54184466 0.81274496
0.23397490 0.23393043 0.81584326
0.98397490 0.30684779 0.56144580
0.23397490 0.30684779 0.68522612
0.98397490 0.38335192 0.93505825
0.23397490 0.38335192 0.81161367
0.49189561 0.46305491 0.05589130
0.49182427 0.54197429 0.43235399
0.73537712 0.46004919 0.19265524
0.74015550 0.53860115 0.30673757
0.48397490 0.23393043 0.43082866
0.73397490 0.23393043 0.31584326
0.48397490 0.30684779 0.06144580
0.73397490 0.30684779 0.18522612
0.48397490 0.38335192 0.43505825
0.73397490 0.38335192 0.31161367
0.48547258 0.46301843 0.55575096
0.47030097 0.54734710 0.94336729
0.74014864 0.46055938 0.67637702
0.73410621 0.52537648 0.83946929
0.48397490 0.23393043 0.93082866
0.73397490 0.23393043 0.81584326
0.73397490 0.30684779 0.68522612
0.48397490 0.38335192 0.93505825
0.73397490 0.38335192 0.81161367
0.18468444 0.65672136 0.81709702
0.50120241 0.66136585 0.50730448
0.18323681 0.59899608 0.73387092
0.50422441 0.59780146 0.51720104
0.96205265 0.59141739 0.52972484
0.24841164 0.59101391 0.20897128
0.99988305 0.59262204 0.03925275
0.74827380 0.58969667 0.20529597
0.48847399 0.59988139 0.03707325
0.69386331 0.46980598 0.93009475
0.96860687 0.18028438 0.52831650
0.22981379 0.17988738 0.21925003
0.16347333 0.17397406 0.79004630
0.76200601 0.17916803 0.22794573
0.49460431 0.18142863 0.02830853
0.80230144 0.17761305 0.75169835
0.28463312 0.68248727 0.41094138
0.99289924 0.69989388 0.72041472
0.71809171 0.69285126 0.43058074
0.48923065 0.69298194 0.68208024
0.04787177 0.59706998 0.59653194
0.14710989 0.59447240 0.15028731
0.89866956 0.59520083 0.09920305
0.64633244 0.59465871 0.14819112
0.39327879 0.60149323 0.10186122
0.80013016 0.44783468 0.94622277
0.22507415 0.79685043 0.47671740
0.30185474 0.78711473 0.33743304
0.97881958 0.14582785 0.48917345
0.11220478 0.16939141 0.19398077
0.03729267 0.16901508 0.77396995
0.67897758 0.17510250 0.15872377
0.39424855 0.17757890 0.08536172
0.83937250 0.17949060 0.66312408
0.26067031 0.84716623 0.38517073
0.31034327 0.81163617 0.41277960
position of ions in cartesian coordinates (Angst):
7.65757513 11.62631856 0.81235624
7.56576691 13.69422685 4.70840518
1.92626080 11.66311829 2.11178674
1.83311168 13.68120514 3.36393525
7.54029806 5.92456886 4.66900220
1.79297306 5.92456886 3.42287553
7.54029806 7.77128850 0.66590411
1.79297306 7.77128850 2.00734362
7.54029806 9.70884740 4.71483937
1.79297306 9.70884740 3.37703836
7.59483695 11.68999750 5.99478339
7.63310433 13.61026594 10.30933014
1.81789568 11.71663559 7.44673651
1.73781376 13.72286623 8.80792845
1.79297306 5.92456886 8.84150553
7.54029806 7.77128850 6.08453411
1.79297306 7.77128850 7.42597362
7.54029806 9.70884740 10.13346937
1.79297306 9.70884740 8.79566836
3.76944525 11.72742126 0.60570855
3.76889856 13.72614926 4.68553260
5.63526841 11.65129780 2.08785493
5.67188561 13.64072045 3.32419480
3.70874806 5.92456886 4.66900220
5.62452306 5.92456886 3.42287553
3.70874806 7.77128850 0.66590411
5.62452306 7.77128850 2.00734362
3.70874806 9.70884740 4.71483937
5.62452306 9.70884740 3.37703836
3.72022493 11.72649736 6.02281765
3.60396336 13.86222212 10.22351660
5.67183304 11.66421897 7.33007362
5.62552930 13.30578981 9.09754696
3.70874806 5.92456886 10.08763220
5.62452306 5.92456886 8.84150553
5.62452306 7.77128850 7.42597362
3.70874806 9.70884740 10.13346937
5.62452306 9.70884740 8.79566836
1.41525533 16.63225651 8.85509285
3.84076419 16.74988379 5.49779055
1.40416200 15.17029452 7.95314997
3.86392208 15.14003934 5.60504214
7.37230566 14.97835510 5.74076582
1.90360324 14.96813649 2.26467609
7.66220380 15.00886431 0.42539226
5.73409696 14.93477580 2.22484580
3.74322503 15.19271606 0.40177245
5.31714393 11.89840021 10.07967863
7.42253131 4.56591826 5.72550327
1.76108605 4.55586376 2.37606958
1.25271248 4.40610184 8.56193717
5.83932826 4.53764536 2.47030714
3.79020229 4.59489777 0.30678690
6.14811616 4.49826363 8.14635046
2.18117206 17.28480910 4.45347858
7.60868617 17.72565238 7.80732163
5.50280858 17.54728958 4.66631543
3.74902339 17.55059921 7.39188090
0.36684616 15.12151373 6.46477173
1.12731780 15.05572690 1.62870265
6.88659471 15.07417526 1.07508925
4.95291012 15.06044542 1.60598570
3.01373470 15.23353784 1.10389653
6.13147743 11.34195067 10.25446218
1.72476572 20.18119336 5.16631041
2.31314306 19.93462507 3.65684959
7.50079232 3.69326529 5.30129986
0.85983645 4.29004073 2.10222004
0.28577746 4.28050972 8.38771358
5.20307309 4.43468094 1.72013076
3.02116606 4.49739874 0.92508715
6.43219540 4.54581483 7.18644807
1.99754265 21.45550137 4.17419535
2.37819151 20.55565997 4.47339985
--------------------------------------------------------------------------------------------------------
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 1280621. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8295. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. 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 292.0000000 magnetization 0.1460000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2351
Maximum index for augmentation-charges 4206 (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 : 3072
total energy-change (2. order) : 0.1743006E+04 (-0.9891052E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32259.85823919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.73788727
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.00077490
eigenvalues EBANDS = -390.53788931
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1743.00559688 eV
energy without entropy = 1743.00637178 energy(sigma->0) = 1743.00585518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1863585E+04 (-0.1791602E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32259.85823919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.73788727
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = 0.00076251
eigenvalues EBANDS = -2254.12480857
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.57978496 eV
energy without entropy = -120.58054747 energy(sigma->0) = -120.58003913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.2846159E+03 (-0.2809251E+03)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32259.85823919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.73788727
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03339697
eigenvalues EBANDS = -2538.70649975
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.19563563 eV
energy without entropy = -405.16223866 energy(sigma->0) = -405.18450331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1307722E+02 (-0.1301482E+02)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32259.85823919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.73788727
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03425842
eigenvalues EBANDS = -2551.78286018
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.27285751 eV
energy without entropy = -418.23859909 energy(sigma->0) = -418.26143804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4798807E+00 (-0.4795962E+00)
number of electron 292.0000044 magnetization 0.1372384
augmentation part -1.4528443 magnetization 0.0841980
Broyden mixing:
rms(total) = 0.39890E+01 rms(broyden)= 0.39865E+01
rms(prec ) = 0.41420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32259.85823919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.73788727
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03423722
eigenvalues EBANDS = -2552.26276211
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.75273824 eV
energy without entropy = -418.71850102 energy(sigma->0) = -418.74132583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) : 0.2708174E+02 (-0.1129470E+02)
number of electron 292.0000040 magnetization 0.1291307
augmentation part -3.0508253 magnetization 0.0726268
Broyden mixing:
rms(total) = 0.23798E+01 rms(broyden)= 0.23791E+01
rms(prec ) = 0.24063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32614.23447082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.20334974
PAW double counting = 16063.48013362 -15393.26214967
entropy T*S EENTRO = -0.02279722
eigenvalues EBANDS = -2186.72883544
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.67099720 eV
energy without entropy = -391.64819998 energy(sigma->0) = -391.66339813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.8455006E-01 (-0.1657502E+01)
number of electron 292.0000040 magnetization 0.1202556
augmentation part -3.6078026 magnetization 0.0647411
Broyden mixing:
rms(total) = 0.10973E+01 rms(broyden)= 0.10970E+01
rms(prec ) = 0.11216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
1.1823 1.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32680.86661066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.24877168
PAW double counting = 23176.31947614 -22506.99740177
entropy T*S EENTRO = -0.02914393
eigenvalues EBANDS = -2124.32441131
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.75554726 eV
energy without entropy = -391.72640333 energy(sigma->0) = -391.74583262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) : 0.6193600E+00 (-0.2406805E+00)
number of electron 292.0000041 magnetization 0.1093082
augmentation part -3.3876082 magnetization 0.0468511
Broyden mixing:
rms(total) = 0.50960E+00 rms(broyden)= 0.50955E+00
rms(prec ) = 0.52286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.3223 1.0256 1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32702.82473719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.85199852
PAW double counting = 26066.50079316 -25397.32576310
entropy T*S EENTRO = -0.02590096
eigenvalues EBANDS = -2103.20635030
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.13618727 eV
energy without entropy = -391.11028631 energy(sigma->0) = -391.12755362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.7418014E-01 (-0.1119450E+00)
number of electron 292.0000041 magnetization 0.1025706
augmentation part -3.3194068 magnetization 0.0789972
Broyden mixing:
rms(total) = 0.15992E+00 rms(broyden)= 0.15989E+00
rms(prec ) = 0.19176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
2.4966 1.0366 1.0366 0.7538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32754.84177935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.63902712
PAW double counting = 28464.53132005 -27795.95778406
entropy T*S EENTRO = -0.03179059
eigenvalues EBANDS = -2054.29477290
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.06200713 eV
energy without entropy = -391.03021654 energy(sigma->0) = -391.05141026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.2627403E-01 (-0.8410499E-01)
number of electron 292.0000040 magnetization 0.0981038
augmentation part -3.3495341 magnetization 0.0416301
Broyden mixing:
rms(total) = 0.99991E-01 rms(broyden)= 0.99970E-01
rms(prec ) = 0.12046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
2.5301 1.0528 1.0528 0.9850 0.4858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32772.48742894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.26069322
PAW double counting = 28828.05697055 -28159.53058847
entropy T*S EENTRO = -0.02327118
eigenvalues EBANDS = -2037.20588088
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03573310 eV
energy without entropy = -391.01246191 energy(sigma->0) = -391.02797604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.1799807E-01 (-0.1424671E-01)
number of electron 292.0000040 magnetization 0.0910891
augmentation part -3.3623204 magnetization 0.0536934
Broyden mixing:
rms(total) = 0.54900E-01 rms(broyden)= 0.54885E-01
rms(prec ) = 0.59840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.5688 1.3013 0.9794 0.9794 1.0029 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32775.27197965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.42807813
PAW double counting = 28870.66044729 -28202.09223597
entropy T*S EENTRO = -0.02998983
eigenvalues EBANDS = -2034.60582758
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.01773503 eV
energy without entropy = -390.98774520 energy(sigma->0) = -391.00773842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1606245E-02 (-0.3471430E-02)
number of electron 292.0000041 magnetization 0.0837388
augmentation part -3.3621527 magnetization 0.0593518
Broyden mixing:
rms(total) = 0.34742E-01 rms(broyden)= 0.34728E-01
rms(prec ) = 0.38633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
2.5599 1.7313 0.9625 0.9625 0.9190 0.9190 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32779.79104842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.45339919
PAW double counting = 28831.61474102 -28162.97510498
entropy T*S EENTRO = -0.03030905
eigenvalues EBANDS = -2030.18479164
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.01934128 eV
energy without entropy = -390.98903222 energy(sigma->0) = -391.00923826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.1007083E-02 (-0.7007160E-03)
number of electron 292.0000041 magnetization 0.0736729
augmentation part -3.3574041 magnetization 0.0625233
Broyden mixing:
rms(total) = 0.18514E-01 rms(broyden)= 0.18510E-01
rms(prec ) = 0.22409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.5452 2.2135 0.9907 0.9907 1.0206 1.0206 0.7051 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32783.54951653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.49629941
PAW double counting = 28776.56475615 -28107.89084796
entropy T*S EENTRO = -0.02919045
eigenvalues EBANDS = -2026.50562156
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02034836 eV
energy without entropy = -390.99115791 energy(sigma->0) = -391.01061821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.1911792E-02 (-0.5514061E-03)
number of electron 292.0000041 magnetization 0.0648275
augmentation part -3.3558005 magnetization 0.0793417
Broyden mixing:
rms(total) = 0.12127E-01 rms(broyden)= 0.12119E-01
rms(prec ) = 0.15369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.5295 2.5295 1.0033 0.9857 0.9857 0.8949 0.8949 0.4494 0.6668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32787.57247612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54926577
PAW double counting = 28741.92853672 -28073.23175927
entropy T*S EENTRO = -0.02928569
eigenvalues EBANDS = -2022.56031416
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02226015 eV
energy without entropy = -390.99297446 energy(sigma->0) = -391.01249825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.1279858E-02 (-0.1430783E-03)
number of electron 292.0000041 magnetization 0.0537894
augmentation part -3.3537330 magnetization 0.0930985
Broyden mixing:
rms(total) = 0.91622E-02 rms(broyden)= 0.91607E-02
rms(prec ) = 0.11889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.5586 2.5586 0.8292 0.8292 0.9961 0.9961 1.0034 1.0034 0.4493 0.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32789.81006775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.56683994
PAW double counting = 28720.70775437 -28052.00117027
entropy T*S EENTRO = -0.02877527
eigenvalues EBANDS = -2020.35189363
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02354001 eV
energy without entropy = -390.99476474 energy(sigma->0) = -391.01394825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1394408E-02 (-0.1335462E-03)
number of electron 292.0000041 magnetization 0.0405514
augmentation part -3.3532764 magnetization 0.1114930
Broyden mixing:
rms(total) = 0.87346E-02 rms(broyden)= 0.87333E-02
rms(prec ) = 0.10661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
2.5599 2.5599 0.8304 0.8304 0.9979 0.9979 1.0052 1.0052 0.4494 0.6564
0.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32791.87534143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.59772338
PAW double counting = 28722.84293169 -28054.13750526
entropy T*S EENTRO = -0.02807913
eigenvalues EBANDS = -2018.31843627
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02493442 eV
energy without entropy = -390.99685529 energy(sigma->0) = -391.01557471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.1505958E-02 (-0.1227922E-03)
number of electron 292.0000041 magnetization 0.0349040
augmentation part -3.3536947 magnetization 0.1447513
Broyden mixing:
rms(total) = 0.95570E-02 rms(broyden)= 0.95560E-02
rms(prec ) = 0.10944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
1.9388 2.5780 2.5780 0.8803 0.8803 1.0895 0.9904 0.9904 0.8207 0.8207
0.4488 0.5933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32793.40727372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.61546538
PAW double counting = 28726.37058457 -28057.66697355
entropy T*S EENTRO = -0.02724445
eigenvalues EBANDS = -2016.80477121
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02644037 eV
energy without entropy = -390.99919593 energy(sigma->0) = -391.01735889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.5137357E-03 (-0.2138671E-04)
number of electron 292.0000041 magnetization 0.0425798
augmentation part -3.3537497 magnetization 0.1678769
Broyden mixing:
rms(total) = 0.98498E-02 rms(broyden)= 0.98495E-02
rms(prec ) = 0.11069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
3.0029 2.5813 2.5813 0.9447 0.9447 0.9952 0.9952 0.9903 0.9903 0.4491
0.6681 0.6518 0.6518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32793.85084456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.61981644
PAW double counting = 28726.73906477 -28058.03589121
entropy T*S EENTRO = -0.02681448
eigenvalues EBANDS = -2016.36605768
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02695411 eV
energy without entropy = -391.00013963 energy(sigma->0) = -391.01801595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.3862531E-03 (-0.2832025E-04)
number of electron 292.0000041 magnetization 0.0578529
augmentation part -3.3536581 magnetization 0.1636633
Broyden mixing:
rms(total) = 0.10109E-01 rms(broyden)= 0.10109E-01
rms(prec ) = 0.11414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
5.1120 2.5916 2.5916 1.1239 1.1239 1.0201 1.0201 0.9137 0.9137 0.7905
0.7905 0.6127 0.4452 0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32793.69066017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.61856226
PAW double counting = 28726.26746955 -28057.56424676
entropy T*S EENTRO = -0.02731696
eigenvalues EBANDS = -2016.52414838
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02656786 eV
energy without entropy = -390.99925090 energy(sigma->0) = -391.01746220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.6208163E-03 (-0.1049964E-03)
number of electron 292.0000041 magnetization 0.0943933
augmentation part -3.3540492 magnetization 0.1599134
Broyden mixing:
rms(total) = 0.10351E-01 rms(broyden)= 0.10350E-01
rms(prec ) = 0.11836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
6.8032 2.6515 2.6515 1.9673 0.9606 0.9606 1.0481 0.9609 0.9609 0.4490
0.7851 0.7851 0.7139 0.7139 0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32793.57017989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.62114637
PAW double counting = 28727.19640725 -28058.49433271
entropy T*S EENTRO = -0.02820051
eigenvalues EBANDS = -2016.64456016
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02594704 eV
energy without entropy = -390.99774653 energy(sigma->0) = -391.01654687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.6460017E-03 (-0.4966139E-03)
number of electron 292.0000041 magnetization 0.1071845
augmentation part -3.3550866 magnetization 0.0667113
Broyden mixing:
rms(total) = 0.71912E-02 rms(broyden)= 0.71860E-02
rms(prec ) = 0.88822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
6.4398 3.1980 2.5597 2.0844 1.0541 1.0541 1.1691 0.9718 0.9718 0.7795
0.7795 0.4490 0.7840 0.7247 0.7247 0.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32794.28538988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.63806134
PAW double counting = 28728.39468750 -28059.69461395
entropy T*S EENTRO = -0.02945560
eigenvalues EBANDS = -2015.94236306
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02530104 eV
energy without entropy = -390.99584544 energy(sigma->0) = -391.01548251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.1458240E-02 (-0.1209220E-03)
number of electron 292.0000041 magnetization 0.1157159
augmentation part -3.3550186 magnetization 0.0300173
Broyden mixing:
rms(total) = 0.46657E-02 rms(broyden)= 0.46604E-02
rms(prec ) = 0.57347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
6.3696 3.5095 2.5552 2.1485 1.2686 1.0775 1.0775 0.9791 0.9791 0.8692
0.8692 0.8006 0.7137 0.7137 0.4490 0.6528 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32796.21439642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.64782273
PAW double counting = 28723.80112262 -28055.09809892
entropy T*S EENTRO = -0.02913829
eigenvalues EBANDS = -2014.02784359
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02675928 eV
energy without entropy = -390.99762099 energy(sigma->0) = -391.01704652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1539264E-02 (-0.5863698E-04)
number of electron 292.0000041 magnetization 0.1181543
augmentation part -3.3538075 magnetization 0.0009324
Broyden mixing:
rms(total) = 0.40291E-02 rms(broyden)= 0.40262E-02
rms(prec ) = 0.47120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
6.2844 4.0315 2.4050 2.3375 1.4945 1.0923 1.0923 1.1090 1.1090 0.9789
0.9789 0.7588 0.7588 0.4490 0.6673 0.6673 0.6531 0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32797.62178209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.65311983
PAW double counting = 28723.35915555 -28054.65586879
entropy T*S EENTRO = -0.02896009
eigenvalues EBANDS = -2012.62773555
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02829854 eV
energy without entropy = -390.99933845 energy(sigma->0) = -391.01864518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.1124708E-02 (-0.3595786E-04)
number of electron 292.0000041 magnetization 0.1198834
augmentation part -3.3535763 magnetization -0.0095765
Broyden mixing:
rms(total) = 0.33148E-02 rms(broyden)= 0.33138E-02
rms(prec ) = 0.37447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
6.2685 4.3469 2.3933 2.3933 1.7486 1.0680 1.0680 1.2663 1.1102 1.0137
1.0137 0.8313 0.8313 0.6891 0.6891 0.4490 0.6598 0.5965 0.5686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32798.76621737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.65911101
PAW double counting = 28726.43833462 -28057.73500731
entropy T*S EENTRO = -0.02859704
eigenvalues EBANDS = -2011.49081976
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02942325 eV
energy without entropy = -391.00082621 energy(sigma->0) = -391.01989091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.5744990E-03 (-0.2335938E-04)
number of electron 292.0000041 magnetization 0.1239731
augmentation part -3.3533546 magnetization -0.0108370
Broyden mixing:
rms(total) = 0.25422E-02 rms(broyden)= 0.25416E-02
rms(prec ) = 0.28603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
6.2578 5.0252 2.5901 2.5901 2.1810 1.1191 1.1191 1.0783 1.0783 1.0082
1.0082 0.9046 0.9046 0.7383 0.7383 0.7588 0.4490 0.6061 0.6061 0.5978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32799.27943777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.65882615
PAW double counting = 28727.88869437 -28059.18528654
entropy T*S EENTRO = -0.02832893
eigenvalues EBANDS = -2010.97823762
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02999775 eV
energy without entropy = -391.00166882 energy(sigma->0) = -391.02055477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.4275653E-03 (-0.2392026E-04)
number of electron 292.0000041 magnetization 0.1290482
augmentation part -3.3534792 magnetization -0.0143865
Broyden mixing:
rms(total) = 0.24420E-02 rms(broyden)= 0.24415E-02
rms(prec ) = 0.26171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
6.2877 5.3601 2.6118 2.6118 2.1895 1.1555 1.1555 0.9208 0.9208 0.9829
0.9829 1.0748 1.0173 0.7437 0.7437 0.7341 0.6650 0.6650 0.4490 0.5959
0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32799.74641711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.65828994
PAW double counting = 28729.18903692 -28060.48576326
entropy T*S EENTRO = -0.02804659
eigenvalues EBANDS = -2010.51129781
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03042532 eV
energy without entropy = -391.00237872 energy(sigma->0) = -391.02107645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1095631E-03 (-0.5919502E-05)
number of electron 292.0000041 magnetization 0.1318209
augmentation part -3.3535586 magnetization -0.0218142
Broyden mixing:
rms(total) = 0.22981E-02 rms(broyden)= 0.22978E-02
rms(prec ) = 0.24187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
6.2946 5.5859 2.8018 2.5246 2.1586 1.2225 1.2225 0.8827 0.8827 0.8868
0.8868 0.9889 0.9889 1.0457 0.7411 0.7411 0.8197 0.8197 0.4490 0.5891
0.5915 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32799.87795484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.65791980
PAW double counting = 28729.44371827 -28060.74040550
entropy T*S EENTRO = -0.02792284
eigenvalues EBANDS = -2010.37966237
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03053488 eV
energy without entropy = -391.00261204 energy(sigma->0) = -391.02122727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.7718960E-04 (-0.3753972E-05)
number of electron 292.0000041 magnetization 0.1347392
augmentation part -3.3535718 magnetization -0.0222484
Broyden mixing:
rms(total) = 0.21223E-02 rms(broyden)= 0.21222E-02
rms(prec ) = 0.22293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
6.2952 5.5891 2.8065 2.5231 2.1566 1.2245 1.2245 0.8856 0.8856 0.8875
0.8875 0.9899 0.9899 1.0472 0.7410 0.7410 0.8191 0.8191 0.4490 0.5891
0.5915 0.5915 0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32799.93849782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.65678141
PAW double counting = 28729.27721762 -28060.57387755
entropy T*S EENTRO = -0.02777031
eigenvalues EBANDS = -2010.31823802
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03061207 eV
energy without entropy = -391.00284176 energy(sigma->0) = -391.02135530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.5558185E-04 (-0.2437111E-05)
number of electron 292.0000041 magnetization 0.1349931
augmentation part -3.3535807 magnetization -0.0260070
Broyden mixing:
rms(total) = 0.20404E-02 rms(broyden)= 0.20404E-02
rms(prec ) = 0.21322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
6.2212 5.5681 3.2213 2.8950 2.4630 2.0690 1.2649 1.2649 0.9988 0.9988
1.0563 1.0145 1.0145 0.8963 0.8963 0.7756 0.7756 0.7611 0.7611 0.4490
0.6351 0.6351 0.5971 0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32799.97250058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.65677202
PAW double counting = 28729.26785854 -28060.56452158
entropy T*S EENTRO = -0.02766109
eigenvalues EBANDS = -2010.28438756
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03066765 eV
energy without entropy = -391.00300656 energy(sigma->0) = -391.02144729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4734435E-05 (-0.2238204E-06)
number of electron 292.0000041 magnetization 0.1349931
augmentation part -3.3535807 magnetization -0.0260070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21183.48871995
-Hartree energ DENC = -32799.97536559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.65679207
PAW double counting = 28729.27109448 -28060.56775143
entropy T*S EENTRO = -0.02765023
eigenvalues EBANDS = -2010.28156428
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.03067238 eV
energy without entropy = -391.00302216 energy(sigma->0) = -391.02145564
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.9134 2 -89.1167 3 -88.6540 4 -89.2303 5 -89.3269
6 -89.3162 7 -89.0034 8 -88.8888 9 -88.9658 10 -88.8763
11 -88.9036 12 -89.2861 13 -89.1785 14 -89.4524 15 -89.8236
16 -89.0242 17 -89.2723 18 -89.1061 19 -89.1309 20 -89.0386
21 -89.5157 22 -88.7562 23 -89.2318 24 -88.9677 25 -89.1171
26 -88.8781 27 -88.8492 28 -89.0868 29 -88.9005 30 -89.0594
31 -89.4408 32 -89.0127 33 -89.3229 34 -89.4032 35 -89.8022
36 -89.1829 37 -88.9047 38 -89.1034 39 -89.8296 40 -91.2177
41 -76.4241 42 -76.6295 43 -75.6829 44 -76.1883 45 -76.3454
46 -76.2805 47 -76.2559 48 -76.9903 49 -76.7203 50 -76.3711
51 -76.4479 52 -75.8722 53 -76.0060 54 -76.6432 55 -96.2912
56 -95.6719 57 -96.1962 58 -96.6496 59 -39.4012 60 -39.5126
61 -39.4925 62 -39.6193 63 -39.4574 64 -40.7777 65 -37.9487
66 -37.9048 67 -40.8650 68 -40.3766 69 -40.0327 70 -39.5444
71 -39.6384 72 -40.0165 73 -37.9889 74 -67.6077
E-fermi : 0.1142 XC(G=0): -5.5849 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5435 1.00000
2 -21.1319 1.00000
3 -21.0329 1.00000
4 -20.8051 1.00000
5 -20.7215 1.00000
6 -20.6079 1.00000
7 -20.5341 1.00000
8 -20.5117 1.00000
9 -20.4303 1.00000
10 -20.3549 1.00000
11 -20.2185 1.00000
12 -19.9872 1.00000
13 -19.9508 1.00000
14 -19.8761 1.00000
15 -16.9053 1.00000
16 -16.1581 1.00000
17 -15.9537 1.00000
18 -15.8611 1.00000
19 -15.4822 1.00000
20 -11.3859 1.00000
21 -10.9691 1.00000
22 -10.7697 1.00000
23 -10.5199 1.00000
24 -10.3676 1.00000
25 -10.2797 1.00000
26 -10.0673 1.00000
27 -9.9816 1.00000
28 -9.9197 1.00000
29 -9.6217 1.00000
30 -9.5348 1.00000
31 -9.4554 1.00000
32 -9.4196 1.00000
33 -9.3305 1.00000
34 -9.1477 1.00000
35 -9.0621 1.00000
36 -8.9843 1.00000
37 -8.9476 1.00000
38 -8.8040 1.00000
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60 -6.2687 1.00000
61 -6.2291 1.00000
62 -6.1903 1.00000
63 -6.1035 1.00000
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65 -6.0122 1.00000
66 -5.9749 1.00000
67 -5.8784 1.00000
68 -5.8289 1.00000
69 -5.6383 1.00000
70 -5.5242 1.00000
71 -5.5196 1.00000
72 -5.4274 1.00000
73 -5.3548 1.00000
74 -5.1996 1.00000
75 -5.1755 1.00000
76 -4.9998 1.00000
77 -4.9599 1.00000
78 -4.9012 1.00000
79 -4.8425 1.00000
80 -4.7801 1.00000
81 -4.7676 1.00000
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83 -4.5746 1.00000
84 -4.4024 1.00000
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86 -4.2569 1.00000
87 -4.2023 1.00000
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91 -4.0261 1.00000
92 -4.0106 1.00000
93 -3.9642 1.00000
94 -3.9002 1.00000
95 -3.8309 1.00000
96 -3.8164 1.00000
97 -3.7563 1.00000
98 -3.7300 1.00000
99 -3.7096 1.00000
100 -3.6829 1.00000
101 -3.6166 1.00000
102 -3.5781 1.00000
103 -3.4241 1.00000
104 -3.3247 1.00000
105 -3.2184 1.00000
106 -3.1875 1.00000
107 -3.1236 1.00000
108 -3.1027 1.00000
109 -3.0483 1.00000
110 -2.9545 1.00000
111 -2.9408 1.00000
112 -2.9046 1.00000
113 -2.8710 1.00000
114 -2.8624 1.00000
115 -2.7420 1.00000
116 -2.6751 1.00000
117 -2.6382 1.00000
118 -2.5702 1.00000
119 -2.5050 1.00000
120 -2.2095 1.00000
121 -2.1303 1.00000
122 -2.1053 1.00000
123 -1.9117 1.00000
124 -1.8915 1.00000
125 -1.7933 1.00000
126 -1.7411 1.00000
127 -1.6887 1.00000
128 -1.5501 1.00000
129 -1.5278 1.00000
130 -1.4577 1.00000
131 -1.4225 1.00000
132 -1.3428 1.00000
133 -1.3180 1.00000
134 -1.2704 1.00000
135 -1.2241 1.00000
136 -1.0895 1.00000
137 -1.0057 1.00000
138 -0.9707 1.00000
139 -0.9274 1.00000
140 -0.8022 1.00000
141 -0.6983 1.00000
142 -0.6748 1.00000
143 -0.4264 1.00045
144 -0.0898 1.02706
145 -0.0196 0.94853
146 0.1156 0.49415
147 0.5101 -0.00853
148 0.6323 -0.00077
149 0.9008 -0.00000
150 1.2749 -0.00000
151 1.4039 -0.00000
152 1.5343 -0.00000
153 1.5614 -0.00000
154 1.6658 -0.00000
155 1.7634 -0.00000
156 1.7783 -0.00000
157 1.8595 -0.00000
158 1.9078 -0.00000
159 2.0000 -0.00000
160 2.1374 -0.00000
161 2.2073 -0.00000
162 2.2974 -0.00000
163 2.3231 -0.00000
164 2.4095 -0.00000
165 2.4531 -0.00000
166 2.4946 -0.00000
167 2.6885 -0.00000
168 2.7906 -0.00000
169 2.9568 -0.00000
170 2.9878 -0.00000
171 3.1367 -0.00000
172 3.2051 -0.00000
173 3.2655 -0.00000
174 3.2750 -0.00000
175 3.2893 -0.00000
176 3.4020 -0.00000
177 3.4776 -0.00000
178 3.5134 -0.00000
179 3.5592 -0.00000
180 3.6287 -0.00000
181 3.6649 -0.00000
182 3.7794 -0.00000
183 3.8286 -0.00000
184 3.8962 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5429 1.00000
2 -21.1306 1.00000
3 -20.8954 1.00000
4 -20.8392 1.00000
5 -20.8038 1.00000
6 -20.7185 1.00000
7 -20.6042 1.00000
8 -20.5355 1.00000
9 -20.3565 1.00000
10 -20.2313 1.00000
11 -20.1225 1.00000
12 -20.0613 1.00000
13 -19.9783 1.00000
14 -19.8824 1.00000
15 -16.9007 1.00000
16 -16.1542 1.00000
17 -15.9619 1.00000
18 -15.8636 1.00000
19 -15.4838 1.00000
20 -11.1752 1.00000
21 -10.8313 1.00000
22 -10.7494 1.00000
23 -10.4939 1.00000
24 -10.3796 1.00000
25 -10.1604 1.00000
26 -10.0926 1.00000
27 -10.0193 1.00000
28 -9.8672 1.00000
29 -9.8500 1.00000
30 -9.7351 1.00000
31 -9.6689 1.00000
32 -9.5201 1.00000
33 -9.4974 1.00000
34 -9.4141 1.00000
35 -9.2378 1.00000
36 -9.0752 1.00000
37 -9.0116 1.00000
38 -8.7858 1.00000
39 -8.7195 1.00000
40 -8.6384 1.00000
41 -8.6149 1.00000
42 -8.5399 1.00000
43 -8.3828 1.00000
44 -8.1647 1.00000
45 -7.9245 1.00000
46 -7.8180 1.00000
47 -7.7589 1.00000
48 -7.7092 1.00000
49 -7.5634 1.00000
50 -7.4837 1.00000
51 -7.3018 1.00000
52 -7.0980 1.00000
53 -7.0316 1.00000
54 -6.8235 1.00000
55 -6.6797 1.00000
56 -6.5494 1.00000
57 -6.3365 1.00000
58 -6.2343 1.00000
59 -6.1809 1.00000
60 -6.1387 1.00000
61 -6.0298 1.00000
62 -6.0002 1.00000
63 -5.9438 1.00000
64 -5.8857 1.00000
65 -5.8248 1.00000
66 -5.6675 1.00000
67 -5.6006 1.00000
68 -5.5752 1.00000
69 -5.4053 1.00000
70 -5.3905 1.00000
71 -5.3106 1.00000
72 -5.2369 1.00000
73 -5.1807 1.00000
74 -5.1165 1.00000
75 -4.9940 1.00000
76 -4.8984 1.00000
77 -4.8698 1.00000
78 -4.7817 1.00000
79 -4.7587 1.00000
80 -4.7209 1.00000
81 -4.6347 1.00000
82 -4.5465 1.00000
83 -4.5031 1.00000
84 -4.4620 1.00000
85 -4.4183 1.00000
86 -4.3516 1.00000
87 -4.3260 1.00000
88 -4.2737 1.00000
89 -4.1980 1.00000
90 -4.1376 1.00000
91 -4.1161 1.00000
92 -4.0667 1.00000
93 -4.0218 1.00000
94 -3.9485 1.00000
95 -3.9406 1.00000
96 -3.8973 1.00000
97 -3.8244 1.00000
98 -3.7424 1.00000
99 -3.6410 1.00000
100 -3.6058 1.00000
101 -3.5446 1.00000
102 -3.5363 1.00000
103 -3.5086 1.00000
104 -3.4388 1.00000
105 -3.3322 1.00000
106 -3.2438 1.00000
107 -3.1768 1.00000
108 -3.1485 1.00000
109 -3.1148 1.00000
110 -3.0747 1.00000
111 -3.0567 1.00000
112 -3.0168 1.00000
113 -2.9288 1.00000
114 -2.9122 1.00000
115 -2.8435 1.00000
116 -2.8131 1.00000
117 -2.7627 1.00000
118 -2.7274 1.00000
119 -2.6062 1.00000
120 -2.5246 1.00000
121 -2.4739 1.00000
122 -2.4052 1.00000
123 -2.3203 1.00000
124 -2.2195 1.00000
125 -2.1771 1.00000
126 -2.1272 1.00000
127 -2.0102 1.00000
128 -1.9654 1.00000
129 -1.8143 1.00000
130 -1.6937 1.00000
131 -1.5655 1.00000
132 -1.5193 1.00000
133 -1.4160 1.00000
134 -1.3668 1.00000
135 -1.3279 1.00000
136 -1.2646 1.00000
137 -1.2179 1.00000
138 -1.1197 1.00000
139 -1.0795 1.00000
140 -1.0469 1.00000
141 -0.9720 1.00000
142 -0.8655 1.00000
143 -0.7576 1.00000
144 -0.6551 1.00000
145 -0.2738 1.00965
146 0.0300 0.82360
147 0.1039 0.54353
148 0.6003 -0.00157
149 0.9891 -0.00000
150 1.2598 -0.00000
151 1.5379 -0.00000
152 1.6145 -0.00000
153 1.8504 -0.00000
154 1.9126 -0.00000
155 1.9801 -0.00000
156 2.1725 -0.00000
157 2.2906 -0.00000
158 2.3488 -0.00000
159 2.4259 -0.00000
160 2.6442 -0.00000
161 2.7392 -0.00000
162 2.7775 -0.00000
163 2.8684 -0.00000
164 2.9173 -0.00000
165 2.9610 -0.00000
166 3.0495 -0.00000
167 3.1308 -0.00000
168 3.1837 -0.00000
169 3.2919 -0.00000
170 3.3296 -0.00000
171 3.3609 -0.00000
172 3.4013 -0.00000
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178 3.8957 -0.00000
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180 3.9994 -0.00000
181 4.0345 -0.00000
182 4.0801 -0.00000
183 4.2210 -0.00000
184 4.2314 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.5432 1.00000
2 -21.1315 1.00000
3 -21.0324 1.00000
4 -20.8065 1.00000
5 -20.7218 1.00000
6 -20.6052 1.00000
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11 -20.2182 1.00000
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125 -1.9726 1.00000
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128 -1.6806 1.00000
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133 -1.2433 1.00000
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142 -0.6149 1.00000
143 -0.4326 1.00038
144 -0.1588 1.03297
145 -0.0103 0.92980
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147 0.6171 -0.00109
148 0.6306 -0.00080
149 0.9122 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 26198.42129-30975.55550 25960.56996 -53.88915 284.33489 17.73257
Hartree 29719.41351-26189.44240 29270.48988 -28.68745 144.86058 9.56905
E(xc) -1102.60647 -1102.49817 -1101.55490 -0.21789 0.34696 0.02467
Local -59895.77663 53215.37504-59180.49117 77.64866 -413.05436 -22.76065
n-local 1470.21632 1464.05134 1459.91877 0.35110 4.51802 2.72194
augment -216.29709 -215.77873 -215.87913 0.10537 -1.85520 -0.77217
Kinetic 3721.56021 3677.89241 3688.16084 4.18559 -21.45148 -6.38226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.4992403 -9.3879143 -2.2176434 -0.5037709 -2.3005949 0.1331542
in kB 8.7596290 -7.1513113 -1.6893058 -0.3837511 -1.7524947 0.1014312
external PRESSURE = -0.0269960 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
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0.405E+02 -.901E+02 -.261E+02 -.456E+02 0.907E+02 0.304E+02 0.510E+01 -.649E+00 -.438E+01 0.125E-04 -.138E-02 0.361E-04
0.412E+02 -.880E+02 0.349E+02 -.467E+02 0.891E+02 -.394E+02 0.544E+01 -.110E+01 0.446E+01 0.119E-04 -.131E-02 0.367E-04
0.345E+02 -.918E+02 -.292E+02 -.393E+02 0.923E+02 0.340E+02 0.479E+01 -.495E+00 -.476E+01 0.169E-03 -.130E-02 -.175E-03
-.586E+02 0.483E+02 -.944E+01 0.641E+02 -.521E+02 0.107E+02 -.547E+01 0.380E+01 -.123E+01 0.120E-02 -.448E-03 0.307E-03
0.443E+02 -.634E+02 -.456E+02 -.487E+02 0.608E+02 0.506E+02 0.437E+01 0.262E+01 -.494E+01 0.537E-03 0.154E-02 -.447E-03
0.314E+01 -.493E+02 0.653E+02 -.335E+01 0.451E+02 -.706E+02 0.233E+00 0.426E+01 0.553E+01 0.352E-03 0.177E-02 -.213E-03
-.844E+01 0.176E+03 0.335E+02 0.910E+01 -.184E+03 -.369E+02 -.663E+00 0.748E+01 0.341E+01 0.764E-04 -.208E-02 -.391E-04
0.714E+02 0.122E+03 0.289E+02 -.788E+02 -.125E+03 -.312E+02 0.738E+01 0.237E+01 0.236E+01 -.893E-03 -.109E-02 -.111E-02
0.529E+02 0.111E+03 0.381E+01 -.604E+02 -.113E+03 -.511E+01 0.742E+01 0.122E+01 0.130E+01 0.602E-03 -.610E-03 0.698E-03
0.348E+02 0.109E+03 0.517E+02 -.397E+02 -.110E+03 -.577E+02 0.489E+01 0.995E+00 0.596E+01 -.835E-03 -.107E-02 -.184E-02
0.527E+02 0.107E+03 -.358E+02 -.586E+02 -.108E+03 0.406E+02 0.586E+01 0.964E+00 -.487E+01 -.582E-03 -.945E-03 -.352E-03
0.849E+00 0.918E+02 0.594E+02 0.120E+01 -.917E+02 -.664E+02 -.206E+01 -.129E+00 0.699E+01 -.147E-03 -.420E-03 0.126E-02
0.237E+02 -.118E+03 0.232E+02 -.262E+02 0.125E+03 -.253E+02 0.247E+01 -.634E+01 0.203E+01 0.479E-03 0.233E-02 -.743E-03
-.385E+02 -.399E+03 0.936E+01 0.657E+02 0.401E+03 0.786E+00 -.272E+02 -.182E+01 -.103E+02 0.236E-02 0.897E-02 -.273E-02
-----------------------------------------------------------------------------------------------
0.130E+03 -.106E+02 0.564E+02 -.114E-12 0.682E-12 -.817E-13 -.130E+03 0.107E+02 -.564E+02 0.128E-02 -.368E-01 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.65758 11.62632 0.81236 -0.005135 0.004528 0.018323
7.56577 13.69423 4.70841 -0.016138 0.008226 0.034956
1.92626 11.66312 2.11179 -0.002614 -0.014612 -0.005472
1.83311 13.68121 3.36394 -0.075823 -0.020425 -0.044449
7.54030 5.92457 4.66900 -0.247957 -0.189413 1.033890
1.79297 5.92457 3.42288 0.279836 -0.582971 -1.118050
7.54030 7.77129 0.66590 -0.012313 -0.174046 -0.718647
1.79297 7.77129 2.00734 -0.192997 0.544099 0.017008
7.54030 9.70885 4.71484 0.114887 -0.137885 0.159327
1.79297 9.70885 3.37704 0.143231 -0.220232 -0.034618
7.59484 11.69000 5.99478 0.002986 -0.003902 -0.007322
7.63310 13.61027 10.30933 0.004065 -0.020388 0.001708
1.81790 11.71664 7.44674 -0.006934 0.041272 0.002467
1.73781 13.72287 8.80793 -0.003151 -0.043346 0.025241
1.79297 5.92457 8.84151 -0.468060 0.450205 0.126427
7.54030 7.77129 6.08453 0.024803 0.366605 -0.350710
1.79297 7.77129 7.42597 0.114829 -0.016468 -0.238495
7.54030 9.70885 10.13347 0.478511 -0.201662 0.720705
1.79297 9.70885 8.79567 0.094162 0.228005 -0.376637
3.76945 11.72742 0.60571 -0.004255 0.022231 0.003244
3.76890 13.72615 4.68553 -0.001961 -0.120796 -0.054557
5.63527 11.65130 2.08785 0.006766 -0.022506 -0.014402
5.67189 13.64072 3.32419 0.078223 -0.031689 -0.037868
3.70875 5.92457 4.66900 -0.021621 0.599272 1.623813
5.62452 5.92457 3.42288 -0.078438 -0.508625 -1.248744
3.70875 7.77129 0.66590 -0.020511 0.560883 -0.316010
5.62452 7.77129 2.00734 0.160390 0.495063 -0.018586
3.70875 9.70885 4.71484 -0.029495 -0.310358 0.341284
5.62452 9.70885 3.37704 -0.142435 -0.097034 0.007832
3.72022 11.72650 6.02282 -0.006627 -0.112703 0.009251
3.60396 13.86222 10.22352 -0.018220 -0.000914 -0.035633
5.67183 11.66422 7.33007 -0.005721 0.016661 -0.013272
5.62553 13.30579 9.09755 -0.007631 -0.017889 0.011234
3.70875 5.92457 10.08763 0.009138 -0.945184 1.410145
5.62452 5.92457 8.84151 0.747182 0.509578 -0.512249
5.62452 7.77129 7.42597 -0.165514 -0.015936 0.083404
3.70875 9.70885 10.13347 -0.460338 -0.057671 0.655780
5.62452 9.70885 8.79567 -0.213118 -0.221440 -1.207991
1.41526 16.63226 8.85509 0.012186 0.002752 -0.006622
3.84076 16.74988 5.49779 0.029803 0.196179 -0.071317
1.40416 15.17029 7.95315 -0.020423 0.075174 0.000037
3.86392 15.14004 5.60504 0.051070 -0.198237 0.204880
7.37231 14.97836 5.74077 0.009445 -0.021973 0.017091
1.90360 14.96814 2.26468 -0.022688 0.010400 -0.047949
7.66220 15.00886 0.42539 -0.006818 0.011297 0.014265
5.73410 14.93478 2.22485 -0.036388 0.030846 -0.038131
3.74323 15.19272 0.40177 -0.005720 -0.009032 0.014049
5.31714 11.89840 10.07968 -0.009117 -0.002186 0.002570
7.42253 4.56592 5.72550 -0.005827 0.015614 0.006624
1.76109 4.55586 2.37607 -0.000084 0.000019 0.001991
1.25271 4.40610 8.56194 -0.006230 -0.004406 -0.000258
5.83933 4.53765 2.47031 -0.003184 -0.002135 -0.003104
3.79020 4.59490 0.30679 -0.003018 -0.002651 -0.001027
6.14812 4.49826 8.14635 -0.003440 -0.001581 -0.005006
2.18117 17.28481 4.45348 -0.037061 0.066744 0.058864
7.60869 17.72565 7.80732 0.045297 0.018075 -0.013999
5.50281 17.54729 4.66632 -0.047832 -0.016391 -0.144255
3.74902 17.55060 7.39188 -0.004834 0.005326 0.079625
0.36685 15.12151 6.46477 -0.034827 -0.022199 -0.012917
1.12732 15.05573 1.62870 0.023380 -0.033874 0.011250
6.88659 15.07418 1.07509 0.000060 -0.003523 -0.008810
4.95291 15.06045 1.60599 0.018091 0.002431 0.025595
3.01373 15.23354 1.10390 0.016809 -0.006738 -0.019325
6.13148 11.34195 10.25446 0.006463 -0.002848 0.006047
1.72477 20.18119 5.16631 -0.028867 -0.006481 0.005501
2.31314 19.93463 3.65685 0.022531 0.110634 0.162470
7.50079 3.69327 5.30130 0.000479 -0.017671 -0.006294
0.85984 4.29004 2.10222 -0.005477 -0.000507 -0.000540
0.28578 4.28051 8.38771 -0.001498 -0.000260 -0.000420
5.20307 4.43468 1.72013 0.001141 -0.000752 0.001688
3.02117 4.49740 0.92509 -0.003131 -0.001429 -0.000496
6.43220 4.54581 7.18645 -0.004817 -0.002172 0.002201
1.99754 21.45550 4.17420 -0.024319 0.116698 0.006441
2.37819 20.55566 4.47340 0.026840 -0.063677 -0.173048
-----------------------------------------------------------------------------------
total drift: 0.094421 0.063831 0.018649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -391.0306723848 eV
energy without entropy= -391.0030221588 energy(sigma->0) = -391.02145564
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.1 %
volume of typ 3: 0.8 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.734 0.919 0.060 1.713
2 0.705 0.930 0.164 1.799
3 0.733 0.940 0.059 1.733
4 0.709 0.922 0.148 1.778
5 0.716 0.948 0.142 1.806
6 0.714 0.932 0.149 1.795
7 0.754 0.848 0.046 1.648
8 0.730 0.935 0.064 1.728
9 0.723 0.931 0.062 1.717
10 0.727 0.928 0.066 1.721
11 0.725 0.932 0.058 1.714
12 0.718 0.920 0.149 1.788
13 0.723 0.899 0.054 1.676
14 0.710 0.913 0.141 1.764
15 0.748 0.857 0.156 1.761
16 0.728 0.932 0.064 1.723
17 0.774 0.826 0.047 1.647
18 0.731 0.913 0.065 1.709
19 0.725 0.914 0.061 1.700
20 0.717 0.864 0.092 1.673
21 0.708 0.905 0.149 1.762
22 0.731 0.933 0.060 1.724
23 0.707 0.929 0.147 1.784
24 0.812 0.789 0.033 1.634
25 0.714 0.940 0.160 1.814
26 0.726 0.947 0.060 1.734
27 0.729 0.937 0.063 1.729
28 0.756 0.838 0.046 1.640
29 0.726 0.930 0.066 1.721
30 0.724 0.909 0.058 1.690
31 0.723 0.893 0.150 1.766
32 0.735 0.901 0.058 1.693
33 0.740 0.891 0.113 1.744
34 0.713 0.936 0.156 1.806
35 0.750 0.847 0.140 1.737
36 0.770 0.833 0.047 1.650
37 0.734 0.919 0.062 1.715
38 0.733 0.906 0.067 1.706
39 0.878 0.626 0.133 1.637
40 0.642 0.880 0.327 1.849
41 1.258 2.896 0.006 4.160
42 1.241 2.957 0.006 4.204
43 1.249 2.933 0.010 4.192
44 1.246 2.938 0.009 4.193
45 1.249 2.927 0.009 4.186
46 1.245 2.934 0.009 4.189
47 1.250 2.926 0.009 4.186
48 1.271 2.935 0.013 4.219
49 1.245 2.930 0.010 4.185
50 1.249 2.918 0.010 4.177
51 1.250 2.930 0.010 4.190
52 1.249 2.918 0.010 4.177
53 1.247 2.923 0.010 4.180
54 1.250 2.924 0.010 4.183
55 1.330 2.843 0.018 4.191
56 1.333 2.826 0.014 4.173
57 1.331 2.837 0.019 4.187
58 1.333 2.831 0.018 4.182
59 0.144 0.006 0.000 0.151
60 0.138 0.006 0.000 0.145
61 0.136 0.006 0.000 0.142
62 0.139 0.006 0.000 0.145
63 0.136 0.006 0.000 0.142
64 0.147 0.006 0.000 0.154
65 0.163 0.004 0.000 0.167
66 0.162 0.004 0.000 0.166
67 0.153 0.006 0.000 0.159
68 0.151 0.006 0.000 0.157
69 0.143 0.006 0.000 0.149
70 0.145 0.006 0.000 0.151
71 0.144 0.006 0.000 0.150
72 0.139 0.006 0.000 0.145
73 0.164 0.004 0.000 0.168
74 0.984 2.195 0.021 3.200
--------------------------------------------------
tot 55.31 90.50 4.17 149.97
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.001
2 0.000 0.000 0.000 0.000
3 0.000 0.001 0.000 0.001
4 0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 0.000 -0.000 0.000 0.000
7 0.003 0.022 -0.000 0.025
8 -0.000 -0.001 0.001 -0.001
9 -0.000 -0.000 0.000 -0.000
10 0.001 0.003 0.000 0.004
11 0.000 0.000 0.000 0.000
12 0.000 0.001 0.000 0.001
13 -0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 -0.000 -0.001 -0.000 -0.001
16 0.000 -0.000 0.000 0.000
17 0.002 0.004 0.000 0.006
18 0.000 0.001 0.000 0.002
19 0.000 0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.001 0.000 0.001
23 0.000 -0.000 0.000 0.000
24 0.000 -0.001 0.000 -0.001
25 0.000 -0.001 -0.000 -0.001
26 0.000 0.000 -0.000 0.000
27 -0.001 -0.001 0.001 -0.001
28 0.002 0.005 0.000 0.006
29 0.001 0.003 0.000 0.004
30 0.000 0.001 0.000 0.002
31 0.000 0.000 0.000 0.000
32 0.000 0.000 0.000 0.000
33 0.000 0.000 0.000 0.001
34 -0.000 -0.000 -0.000 -0.001
35 -0.000 -0.003 0.000 -0.003
36 0.002 0.007 0.000 0.009
37 -0.000 -0.000 -0.000 -0.000
38 0.000 0.000 0.000 0.001
39 -0.000 0.000 0.000 0.000
40 0.000 0.000 0.000 0.000
41 0.000 0.000 0.000 0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 0.000 0.000
44 0.000 0.000 -0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 0.000 0.000
47 0.000 0.000 0.000 0.000
48 0.000 0.001 0.000 0.001
49 0.000 -0.000 0.000 -0.000
50 0.000 0.001 0.000 0.001
51 -0.000 -0.000 -0.000 -0.000
52 0.000 0.002 0.000 0.002
53 0.000 0.000 -0.000 0.000
54 -0.000 -0.001 -0.000 -0.001
55 0.000 0.000 0.000 0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 0.000 0.000 0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 0.000 0.000 -0.000
60 -0.000 -0.000 0.000 -0.000
61 -0.000 0.000 0.000 -0.000
62 -0.000 0.000 0.000 -0.000
63 -0.000 0.000 0.000 -0.000
64 -0.000 0.000 0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 0.000 0.000 -0.000
71 -0.000 0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
74 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.01 0.04 0.00 0.06
total amount of memory used by VASP MPI-rank0 1280621. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8295. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1483.260
User time (sec): 1480.357
System time (sec): 2.904
Elapsed time (sec): 1483.165
Maximum memory used (kb): 2180020.
Average memory used (kb): N/A
Minor page faults: 187933
Major page faults: 0
Voluntary context switches: 15373