2
.Version 5.3.3 of ABINIT
3
.(MPI version, prepared for a x86_64_linux_pgi computer)
5
.Copyright (C) 1998-2007 ABINIT group .
6
ABINIT comes with ABSOLUTELY NO WARRANTY.
7
It is free software, and you are welcome to redistribute it
8
under certain conditions (GNU General Public License,
9
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
11
ABINIT is a project of the Universite Catholique de Louvain,
12
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
13
Please read ~abinit/doc/users/acknowledgments.html for suggested
14
acknowledgments of the ABINIT effort.
15
For more information, see http://www.abinit.org .
17
.Starting date : Sat 24 Feb 2007.
19
- input file -> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/paral/Input/tB.in
20
- output file -> tB4.out
21
- root for input files -> tB.i
22
- root for output files -> tB4.o
25
Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)
26
================================================================================
27
Values of the parameters that define the memory need of the present run
28
intxc = 1 ionmov = 0 iscf = 5 ixc = 1
29
lmnmax = 4 lnmax = 4 mband = 4 mffmem = 0
30
P mgfft = 16 mkmem = 0 mpssoang= 3 mpw = 188
31
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 60
32
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
33
nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1
34
================================================================================
35
P This job should need less than 1.332 Mbytes of memory.
36
Rough estimation (10% accuracy) of disk space for files :
37
WF disk file : 0.690 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
38
mkmem==0 => use of 2 WF temporary disk files
39
mffmem==0, iscf==5 => use of 1 FFT temporary disk file,
40
10 times bigger than a DEN file.
41
================================================================================
43
-outvars: echo values of preprocessed input variables --------
44
acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr
48
ecut 5.80000000E+00 Hartree
51
kpt 4.37500000E-01 4.37500000E-01 4.37500000E-01
52
4.37500000E-01 4.37500000E-01 3.12500000E-01
53
4.37500000E-01 4.37500000E-01 1.87500000E-01
54
4.37500000E-01 4.37500000E-01 6.25000000E-02
55
5.00000000E-01 5.00000000E-01 6.25000000E-02
56
5.62500000E-01 3.75000000E-01 0.00000000E+00
57
5.62500000E-01 2.50000000E-01 0.00000000E+00
58
4.37500000E-01 4.37500000E-01 5.62500000E-01
59
4.37500000E-01 3.12500000E-01 3.12500000E-01
60
4.37500000E-01 3.12500000E-01 1.87500000E-01
61
4.37500000E-01 3.12500000E-01 6.25000000E-02
62
3.75000000E-01 5.00000000E-01 6.25000000E-02
63
5.00000000E-01 6.25000000E-01 1.87500000E-01
64
4.37500000E-01 3.12500000E-01 6.87500000E-01
65
4.37500000E-01 3.12500000E-01 5.62500000E-01
66
4.37500000E-01 1.87500000E-01 1.87500000E-01
67
4.37500000E-01 1.87500000E-01 6.25000000E-02
68
2.50000000E-01 5.00000000E-01 6.25000000E-02
69
3.75000000E-01 6.25000000E-01 1.87500000E-01
70
4.37500000E-01 1.87500000E-01 6.87500000E-01
71
4.37500000E-01 1.87500000E-01 5.62500000E-01
72
4.37500000E-01 6.25000000E-02 6.25000000E-02
73
1.25000000E-01 5.00000000E-01 6.25000000E-02
74
2.50000000E-01 6.25000000E-01 1.87500000E-01
75
5.62500000E-01 2.50000000E-01 6.25000000E-01
76
4.37500000E-01 6.25000000E-02 5.62500000E-01
77
0.00000000E+00 6.25000000E-02 5.00000000E-01
78
5.62500000E-01 3.75000000E-01 5.00000000E-01
79
5.62500000E-01 2.50000000E-01 5.00000000E-01
80
5.62500000E-01 3.75000000E-01 3.75000000E-01
81
5.62500000E-01 2.50000000E-01 3.75000000E-01
82
5.62500000E-01 2.50000000E-01 2.50000000E-01
83
3.12500000E-01 3.12500000E-01 3.12500000E-01
84
3.12500000E-01 3.12500000E-01 1.87500000E-01
85
3.12500000E-01 3.12500000E-01 6.25000000E-02
86
3.75000000E-01 3.75000000E-01 6.25000000E-02
87
5.00000000E-01 5.00000000E-01 1.87500000E-01
88
3.12500000E-01 3.12500000E-01 6.87500000E-01
89
3.12500000E-01 1.87500000E-01 1.87500000E-01
90
3.12500000E-01 1.87500000E-01 6.25000000E-02
91
2.50000000E-01 3.75000000E-01 6.25000000E-02
92
3.75000000E-01 5.00000000E-01 1.87500000E-01
93
5.00000000E-01 6.25000000E-01 3.12500000E-01
94
3.12500000E-01 6.25000000E-02 6.25000000E-02
95
1.25000000E-01 3.75000000E-01 6.25000000E-02
96
2.50000000E-01 5.00000000E-01 1.87500000E-01
97
3.75000000E-01 6.25000000E-01 3.12500000E-01
98
0.00000000E+00 6.25000000E-02 3.75000000E-01
99
1.25000000E-01 5.00000000E-01 1.87500000E-01
100
0.00000000E+00 1.87500000E-01 5.00000000E-01
101
outvar1 : prtvol=0, do not print more k-points.
112
occ 2.000000 2.000000 2.000000 2.000000
113
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
114
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
115
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
117
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
118
0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
119
0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
120
0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
121
0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
122
1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
123
1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
124
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
125
-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
126
0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
127
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
128
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
130
tolwfr 1.00000000E-20
132
wtk 0.00391 0.01172 0.01172 0.01172 0.01172 0.01172
133
0.01172 0.01172 0.01172 0.02344 0.02344 0.02344
134
0.02344 0.02344 0.02344 0.01172 0.02344 0.02344
135
0.02344 0.02344 0.02344 0.01172 0.02344 0.02344
136
0.02344 0.02344 0.01172 0.02344 0.02344 0.01172
137
0.02344 0.01172 0.00391 0.01172 0.01172 0.01172
138
0.01172 0.01172 0.01172 0.02344 0.02344 0.02344
139
0.02344 0.01172 0.02344 0.02344 0.02344 0.01172
141
outvar1 : prtvol=0, do not print more k-points.
142
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
143
1.3577509810E+00 1.3577509810E+00 1.3577509810E+00
144
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
145
2.5657775000E+00 2.5657775000E+00 2.5657775000E+00
146
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
147
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
150
================================================================================
152
chkinp: Checking input parameters for consistency.
154
================================================================================
155
== DATASET 1 ==================================================================
157
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
158
R(1)= 0.0000000 5.1315550 5.1315550 G(1)= -0.0974364 0.0974364 0.0974364
159
R(2)= 5.1315550 0.0000000 5.1315550 G(2)= 0.0974364 -0.0974364 0.0974364
160
R(3)= 5.1315550 5.1315550 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
161
Unit cell volume ucvol= 2.7025701E+02 bohr^3
162
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
164
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
165
ecut(hartree)= 5.800 => boxcut(ratio)= 2.03365
167
--- Pseudopotential description ------------------------------------------------
168
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/14si.psp
169
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/14si.psp
170
Si Fri Oct 08 11:18:59 1993
171
14.00000 4.00000 930920 znucl, zion, pspdat
172
1 1 2 2 2001 0.00050 pspcod,pspxc,lmax,lloc,mmax,r2well
173
0 19.464 25.000 2 1.8971118 l,e99.0,e99.9,nproj,rcpsp
174
0.00112760 6.14571089 4.47651660 29.74712295 rms, ekb1, ekb2, epsatm
175
1 21.459 28.812 2 1.8971118 l,e99.0,e99.9,nproj,rcpsp
176
0.00119946 3.20906540 2.09352485 19.11150542 rms, ekb1, ekb2, epsatm
177
2 8.223 21.459 0 1.8971118 l,e99.0,e99.9,nproj,rcpsp
178
0.00098688 0.00000000 0.00000000 -3.97301006 rms, ekb1, ekb2, epsatm
179
1.70000000000000 0.22513330685109 0.96523597101781 rchrg,fchrg,qchrg
180
pspatm: epsatm= -3.97301006
181
--- l ekb(1:nproj) -->
184
pspatm: atomic psp has been read and splines computed
186
-6.35681610E+01 ecore*ucvol(ha*bohr**3)
187
--------------------------------------------------------------------------------
189
P newkpt: treating 4 bands with npw= 174 for ikpt= 1 by node 0
190
P newkpt: treating 4 bands with npw= 180 for ikpt= 2 by node 0
191
P newkpt: treating 4 bands with npw= 182 for ikpt= 3 by node 0
192
P newkpt: treating 4 bands with npw= 185 for ikpt= 4 by node 0
193
P newkpt: treating 4 bands with npw= 188 for ikpt= 5 by node 0
194
P newkpt: treating 4 bands with npw= 183 for ikpt= 6 by node 0
195
P newkpt: treating 4 bands with npw= 180 for ikpt= 7 by node 0
196
P newkpt: treating 4 bands with npw= 180 for ikpt= 8 by node 0
197
P newkpt: treating 4 bands with npw= 179 for ikpt= 9 by node 0
198
P newkpt: treating 4 bands with npw= 181 for ikpt= 10 by node 0
199
P newkpt: treating 4 bands with npw= 183 for ikpt= 11 by node 0
200
P newkpt: treating 4 bands with npw= 182 for ikpt= 12 by node 0
201
P newkpt: treating 4 bands with npw= 181 for ikpt= 13 by node 0
202
P newkpt: treating 4 bands with npw= 180 for ikpt= 14 by node 0
203
P newkpt: treating 4 bands with npw= 181 for ikpt= 15 by node 0
204
P newkpt: treating 4 bands with npw= 178 for ikpt= 16 by node 1
205
P newkpt: treating 4 bands with npw= 181 for ikpt= 17 by node 1
206
P newkpt: treating 4 bands with npw= 182 for ikpt= 18 by node 1
207
P newkpt: treating 4 bands with npw= 185 for ikpt= 19 by node 1
208
P newkpt: treating 4 bands with npw= 186 for ikpt= 20 by node 1
209
P newkpt: treating 4 bands with npw= 186 for ikpt= 21 by node 1
210
P newkpt: treating 4 bands with npw= 178 for ikpt= 22 by node 1
211
P newkpt: treating 4 bands with npw= 175 for ikpt= 23 by node 1
212
P newkpt: treating 4 bands with npw= 179 for ikpt= 24 by node 1
213
P newkpt: treating 4 bands with npw= 182 for ikpt= 25 by node 1
214
P newkpt: treating 4 bands with npw= 185 for ikpt= 26 by node 1
215
P newkpt: treating 4 bands with npw= 174 for ikpt= 27 by node 1
216
P newkpt: treating 4 bands with npw= 179 for ikpt= 28 by node 1
217
P newkpt: treating 4 bands with npw= 184 for ikpt= 29 by node 1
218
P newkpt: treating 4 bands with npw= 179 for ikpt= 30 by node 1
219
P newkpt: treating 4 bands with npw= 183 for ikpt= 31 by node 2
220
P newkpt: treating 4 bands with npw= 180 for ikpt= 32 by node 2
221
P newkpt: treating 4 bands with npw= 183 for ikpt= 33 by node 2
222
P newkpt: treating 4 bands with npw= 178 for ikpt= 34 by node 2
223
P newkpt: treating 4 bands with npw= 177 for ikpt= 35 by node 2
224
P newkpt: treating 4 bands with npw= 183 for ikpt= 36 by node 2
225
P newkpt: treating 4 bands with npw= 182 for ikpt= 37 by node 2
226
P newkpt: treating 4 bands with npw= 183 for ikpt= 38 by node 2
227
P newkpt: treating 4 bands with npw= 176 for ikpt= 39 by node 2
228
P newkpt: treating 4 bands with npw= 176 for ikpt= 40 by node 2
229
P newkpt: treating 4 bands with npw= 181 for ikpt= 41 by node 2
230
P newkpt: treating 4 bands with npw= 183 for ikpt= 42 by node 2
231
P newkpt: treating 4 bands with npw= 183 for ikpt= 43 by node 2
232
P newkpt: treating 4 bands with npw= 178 for ikpt= 44 by node 2
233
P newkpt: treating 4 bands with npw= 180 for ikpt= 45 by node 2
234
P newkpt: treating 4 bands with npw= 181 for ikpt= 46 by node 3
235
P newkpt: treating 4 bands with npw= 181 for ikpt= 47 by node 3
236
P newkpt: treating 4 bands with npw= 179 for ikpt= 48 by node 3
237
P newkpt: treating 4 bands with npw= 177 for ikpt= 49 by node 3
238
P newkpt: treating 4 bands with npw= 178 for ikpt= 50 by node 3
239
newkpt: prtvol=0 or 1, do not print more k-points.
241
setup2: Arith. and geom. avg. npw (full set) are 180.125 180.086
243
================================================================================
245
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
246
ETOT 1 -8.5759731187955 -8.576E+00 3.097E-02 1.099E+01 0.000E+00 0.000E+00
247
ETOT 2 -8.5938731215081 -1.790E-02 1.913E-06 3.532E-01 0.000E+00 0.000E+00
249
Cartesian components of stress tensor (hartree/bohr^3)
250
sigma(1 1)= -8.86434656E-05 sigma(3 2)= 0.00000000E+00
251
sigma(2 2)= -8.86434656E-05 sigma(3 1)= 0.00000000E+00
252
sigma(3 3)= -8.86434656E-05 sigma(2 1)= 0.00000000E+00
256
nstep= 2 was not enough SCF cycles to converge;
257
maximum residual= 1.913E-06 exceeds tolwfr= 1.000E-20
259
================================================================================
261
----iterations are completed or convergence reached----
263
Mean square residual over all n,k,spin= 9.8983E-08; max= 1.9135E-06
264
0.4375 0.4375 0.4375 1 1.11862E-06 kpt; spin; max resid(k); each band:
265
2.73E-08 3.01E-08 3.02E-07 1.12E-06
266
0.4375 0.4375 0.3125 1 6.03041E-08 kpt; spin; max resid(k); each band:
267
2.17E-08 1.39E-08 6.03E-08 5.64E-08
268
0.4375 0.4375 0.1875 1 5.28206E-08 kpt; spin; max resid(k); each band:
269
2.30E-08 1.12E-08 2.64E-08 5.28E-08
270
0.4375 0.4375 0.0625 1 9.67609E-08 kpt; spin; max resid(k); each band:
271
2.22E-08 1.83E-08 9.68E-08 1.18E-08
272
0.5000 0.5000 0.0625 1 9.39179E-08 kpt; spin; max resid(k); each band:
273
1.89E-08 2.00E-08 9.39E-08 3.44E-08
274
0.5625 0.3750 0.0000 1 1.81305E-07 kpt; spin; max resid(k); each band:
275
2.47E-08 1.17E-08 1.04E-08 1.81E-07
276
0.5625 0.2500 0.0000 1 1.21816E-07 kpt; spin; max resid(k); each band:
277
2.11E-08 2.75E-08 2.10E-08 1.22E-07
278
0.4375 0.4375 0.5625 1 2.79071E-07 kpt; spin; max resid(k); each band:
279
1.88E-08 1.75E-08 4.29E-08 2.79E-07
280
0.4375 0.3125 0.3125 1 2.35454E-07 kpt; spin; max resid(k); each band:
281
1.45E-08 2.78E-08 3.04E-08 2.35E-07
282
0.4375 0.3125 0.1875 1 6.14565E-08 kpt; spin; max resid(k); each band:
283
3.69E-08 1.06E-08 2.34E-08 6.15E-08
284
0.4375 0.3125 0.0625 1 6.24588E-08 kpt; spin; max resid(k); each band:
285
1.04E-08 8.96E-09 6.25E-08 5.86E-08
286
0.3750 0.5000 0.0625 1 6.99440E-08 kpt; spin; max resid(k); each band:
287
2.56E-08 1.26E-08 3.88E-08 6.99E-08
288
0.5000 0.6250 0.1875 1 3.19472E-08 kpt; spin; max resid(k); each band:
289
3.19E-08 1.75E-08 1.21E-08 2.20E-08
290
0.4375 0.3125 0.6875 1 2.87793E-08 kpt; spin; max resid(k); each band:
291
1.10E-08 1.28E-08 8.20E-09 2.88E-08
292
0.4375 0.3125 0.5625 1 2.81872E-08 kpt; spin; max resid(k); each band:
293
1.33E-08 1.58E-08 9.25E-09 2.82E-08
294
0.4375 0.1875 0.1875 1 6.92584E-08 kpt; spin; max resid(k); each band:
295
1.54E-08 1.71E-08 6.75E-09 6.93E-08
296
0.4375 0.1875 0.0625 1 6.94765E-08 kpt; spin; max resid(k); each band:
297
1.45E-08 1.71E-08 3.76E-08 6.95E-08
298
0.2500 0.5000 0.0625 1 6.92979E-08 kpt; spin; max resid(k); each band:
299
1.95E-08 1.17E-08 1.88E-08 6.93E-08
300
0.3750 0.6250 0.1875 1 1.15439E-08 kpt; spin; max resid(k); each band:
301
1.14E-08 8.83E-09 7.51E-09 1.15E-08
302
0.4375 0.1875 0.6875 1 1.23533E-08 kpt; spin; max resid(k); each band:
303
7.08E-09 6.91E-09 7.53E-09 1.24E-08
304
0.4375 0.1875 0.5625 1 9.26346E-08 kpt; spin; max resid(k); each band:
305
9.26E-08 1.71E-08 2.32E-08 6.82E-08
306
0.4375 0.0625 0.0625 1 4.32940E-07 kpt; spin; max resid(k); each band:
307
1.75E-08 3.17E-08 2.14E-07 4.33E-07
308
0.1250 0.5000 0.0625 1 2.09273E-07 kpt; spin; max resid(k); each band:
309
1.17E-08 1.70E-08 1.06E-07 2.09E-07
310
0.2500 0.6250 0.1875 1 3.85574E-07 kpt; spin; max resid(k); each band:
311
4.73E-08 5.13E-08 1.12E-08 3.86E-07
312
0.5625 0.2500 0.6250 1 1.19804E-07 kpt; spin; max resid(k); each band:
313
4.17E-08 2.13E-08 1.03E-08 1.20E-07
314
0.4375 0.0625 0.5625 1 7.84277E-08 kpt; spin; max resid(k); each band:
315
1.96E-08 1.74E-08 2.52E-08 7.84E-08
316
0.0000 0.0625 0.5000 1 2.85465E-07 kpt; spin; max resid(k); each band:
317
7.25E-09 1.34E-08 2.58E-07 2.85E-07
318
0.5625 0.3750 0.5000 1 3.99854E-08 kpt; spin; max resid(k); each band:
319
5.97E-09 1.38E-08 2.51E-08 4.00E-08
320
0.5625 0.2500 0.5000 1 7.51701E-08 kpt; spin; max resid(k); each band:
321
2.03E-08 1.36E-08 1.29E-08 7.52E-08
322
0.5625 0.3750 0.3750 1 8.77753E-08 kpt; spin; max resid(k); each band:
323
1.39E-08 2.48E-08 6.84E-09 8.78E-08
324
0.5625 0.2500 0.3750 1 2.31220E-08 kpt; spin; max resid(k); each band:
325
1.34E-08 1.31E-08 6.51E-09 2.31E-08
326
0.5625 0.2500 0.2500 1 9.67334E-08 kpt; spin; max resid(k); each band:
327
2.06E-08 1.68E-08 8.72E-09 9.67E-08
328
0.3125 0.3125 0.3125 1 2.61466E-07 kpt; spin; max resid(k); each band:
329
2.84E-08 4.08E-08 2.61E-07 2.23E-07
330
0.3125 0.3125 0.1875 1 1.60796E-07 kpt; spin; max resid(k); each band:
331
1.83E-08 1.09E-08 1.61E-07 3.21E-08
332
0.3125 0.3125 0.0625 1 2.50038E-07 kpt; spin; max resid(k); each band:
333
2.20E-08 1.09E-08 2.50E-07 2.13E-07
334
0.3750 0.3750 0.0625 1 1.44788E-07 kpt; spin; max resid(k); each band:
335
1.46E-08 7.93E-09 1.45E-07 1.36E-07
336
0.5000 0.5000 0.1875 1 1.35660E-07 kpt; spin; max resid(k); each band:
337
2.93E-08 2.46E-08 1.53E-08 1.36E-07
338
0.3125 0.3125 0.6875 1 1.96911E-08 kpt; spin; max resid(k); each band:
339
1.97E-08 1.56E-08 1.17E-08 9.65E-09
340
0.3125 0.1875 0.1875 1 3.65087E-07 kpt; spin; max resid(k); each band:
341
3.96E-08 1.68E-08 4.12E-08 3.65E-07
342
0.3125 0.1875 0.0625 1 1.52492E-07 kpt; spin; max resid(k); each band:
343
2.12E-08 1.19E-08 1.10E-07 1.52E-07
344
0.2500 0.3750 0.0625 1 1.86184E-07 kpt; spin; max resid(k); each band:
345
1.35E-08 1.37E-08 9.03E-08 1.86E-07
346
0.3750 0.5000 0.1875 1 2.22051E-08 kpt; spin; max resid(k); each band:
347
2.04E-08 9.33E-09 9.63E-09 2.22E-08
348
0.5000 0.6250 0.3125 1 2.55990E-08 kpt; spin; max resid(k); each band:
349
1.83E-08 1.45E-08 9.40E-09 2.56E-08
350
0.3125 0.0625 0.0625 1 3.31581E-07 kpt; spin; max resid(k); each band:
351
2.17E-08 2.54E-08 1.73E-07 3.32E-07
352
0.1250 0.3750 0.0625 1 3.40884E-07 kpt; spin; max resid(k); each band:
353
2.80E-08 2.64E-08 1.56E-07 3.41E-07
354
0.2500 0.5000 0.1875 1 1.72296E-07 kpt; spin; max resid(k); each band:
355
2.23E-08 1.92E-08 1.06E-08 1.72E-07
356
0.3750 0.6250 0.3125 1 1.03716E-07 kpt; spin; max resid(k); each band:
357
2.28E-08 1.49E-08 1.13E-08 1.04E-07
358
0.0000 0.0625 0.3750 1 4.09002E-07 kpt; spin; max resid(k); each band:
359
8.90E-09 2.62E-08 2.50E-07 4.09E-07
360
0.1250 0.5000 0.1875 1 1.05224E-07 kpt; spin; max resid(k); each band:
361
1.46E-08 1.95E-08 1.57E-08 1.05E-07
362
0.0000 0.1875 0.5000 1 5.99233E-08 kpt; spin; max resid(k); each band:
363
1.52E-08 1.45E-08 1.43E-08 5.99E-08
364
outwf : prtvol=0 or 1, do not print more k-points.
366
reduced coordinates (array xred) for 2 atoms
367
0.000000000000 0.000000000000 0.000000000000
368
0.250000000000 0.250000000000 0.250000000000
369
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
370
1 0.000000000000 0.000000000000 0.000000000000
371
2 0.000000000000 0.000000000000 0.000000000000
373
cartesian coordinates (angstrom) at end:
374
1 0.00000000000000 0.00000000000000 0.00000000000000
375
2 1.35775098098340 1.35775098098340 1.35775098098340
377
cartesian forces (hartree/bohr) at end:
378
1 0.00000000000000 0.00000000000000 0.00000000000000
379
2 0.00000000000000 0.00000000000000 0.00000000000000
380
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
382
cartesian forces (eV/Angstrom) at end:
383
1 0.00000000000000 0.00000000000000 0.00000000000000
384
2 0.00000000000000 0.00000000000000 0.00000000000000
385
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
386
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
387
= 5.431003923934 5.431003923934 5.431003923934 angstroms
388
prteigrs : about to open file tB4.o_EIG
389
Fermi (or HOMO) energy (hartree) = 0.26186 Average Vxc (hartree)= -0.35039
390
Eigenvalues (hartree) for nkpt= 60 k points:
391
kpt# 1, nband= 4, wtk= 0.00391, kpt= 0.4375 0.4375 0.4375 (reduced coord)
392
-0.10211 0.01495 0.22047 0.22047
393
kpt# 2, nband= 4, wtk= 0.01172, kpt= 0.4375 0.4375 0.3125 (reduced coord)
394
-0.10600 0.03431 0.18594 0.20372
395
kpt# 3, nband= 4, wtk= 0.01172, kpt= 0.4375 0.4375 0.1875 (reduced coord)
396
-0.09788 0.05077 0.14644 0.17979
397
kpt# 4, nband= 4, wtk= 0.01172, kpt= 0.4375 0.4375 0.0625 (reduced coord)
398
-0.07685 0.02870 0.15487 0.16326
399
kpt# 5, nband= 4, wtk= 0.01172, kpt= 0.5000 0.5000 0.0625 (reduced coord)
400
-0.04471 -0.00922 0.14962 0.15862
401
kpt# 6, nband= 4, wtk= 0.01172, kpt= 0.5625 0.3750 0.0000 (reduced coord)
402
-0.04330 -0.00651 0.11590 0.16674
403
kpt# 7, nband= 4, wtk= 0.01172, kpt= 0.5625 0.2500 0.0000 (reduced coord)
404
-0.06907 0.01084 0.12069 0.18603
405
kpt# 8, nband= 4, wtk= 0.01172, kpt= 0.4375 0.4375 0.5625 (reduced coord)
406
-0.08909 0.00833 0.17377 0.21005
407
kpt# 9, nband= 4, wtk= 0.01172, kpt= 0.4375 0.3125 0.3125 (reduced coord)
408
-0.11790 0.05551 0.17290 0.22555
409
kpt# 10, nband= 4, wtk= 0.02344, kpt= 0.4375 0.3125 0.1875 (reduced coord)
410
-0.11660 0.07529 0.14748 0.20099
411
kpt# 11, nband= 4, wtk= 0.02344, kpt= 0.4375 0.3125 0.0625 (reduced coord)
412
-0.10149 0.06126 0.15114 0.17251
413
kpt# 12, nband= 4, wtk= 0.02344, kpt= 0.3750 0.5000 0.0625 (reduced coord)
414
-0.07364 0.02652 0.13959 0.15994
415
kpt# 13, nband= 4, wtk= 0.02344, kpt= 0.5000 0.6250 0.1875 (reduced coord)
416
-0.03940 -0.00752 0.11949 0.14249
417
kpt# 14, nband= 4, wtk= 0.02344, kpt= 0.4375 0.3125 0.6875 (reduced coord)
418
-0.05180 0.00462 0.10482 0.15806
419
kpt# 15, nband= 4, wtk= 0.02344, kpt= 0.4375 0.3125 0.5625 (reduced coord)
420
-0.08268 0.02119 0.13585 0.18539
421
kpt# 16, nband= 4, wtk= 0.01172, kpt= 0.4375 0.1875 0.1875 (reduced coord)
422
-0.12161 0.07754 0.14540 0.22610
423
kpt# 17, nband= 4, wtk= 0.02344, kpt= 0.4375 0.1875 0.0625 (reduced coord)
424
-0.11288 0.05585 0.16813 0.20136
425
kpt# 18, nband= 4, wtk= 0.02344, kpt= 0.2500 0.5000 0.0625 (reduced coord)
426
-0.09126 0.03543 0.14240 0.18282
427
kpt# 19, nband= 4, wtk= 0.02344, kpt= 0.3750 0.6250 0.1875 (reduced coord)
428
-0.05990 0.01317 0.11177 0.15232
429
kpt# 20, nband= 4, wtk= 0.02344, kpt= 0.4375 0.1875 0.6875 (reduced coord)
430
-0.03722 -0.00724 0.11190 0.13416
431
kpt# 21, nband= 4, wtk= 0.02344, kpt= 0.4375 0.1875 0.5625 (reduced coord)
432
-0.06777 0.02107 0.12415 0.15337
433
kpt# 22, nband= 4, wtk= 0.01172, kpt= 0.4375 0.0625 0.0625 (reduced coord)
434
-0.11094 0.03250 0.20379 0.22389
435
kpt# 23, nband= 4, wtk= 0.02344, kpt= 0.1250 0.5000 0.0625 (reduced coord)
436
-0.09713 0.01736 0.18484 0.21160
437
kpt# 24, nband= 4, wtk= 0.02344, kpt= 0.2500 0.6250 0.1875 (reduced coord)
438
-0.07436 0.01213 0.12740 0.18887
439
kpt# 25, nband= 4, wtk= 0.02344, kpt= 0.5625 0.2500 0.6250 (reduced coord)
440
-0.04605 -0.00234 0.10577 0.16589
441
kpt# 26, nband= 4, wtk= 0.02344, kpt= 0.4375 0.0625 0.5625 (reduced coord)
442
-0.04266 -0.00836 0.13351 0.15386
443
kpt# 27, nband= 4, wtk= 0.01172, kpt= 0.0000 0.0625 0.5000 (reduced coord)
444
-0.09380 0.00596 0.20580 0.21553
445
kpt# 28, nband= 4, wtk= 0.02344, kpt= 0.5625 0.3750 0.5000 (reduced coord)
446
-0.08398 0.01006 0.15726 0.19776
447
kpt# 29, nband= 4, wtk= 0.02344, kpt= 0.5625 0.2500 0.5000 (reduced coord)
448
-0.06758 0.01578 0.11925 0.17134
449
kpt# 30, nband= 4, wtk= 0.01172, kpt= 0.5625 0.3750 0.3750 (reduced coord)
450
-0.08778 0.02100 0.13993 0.20565
451
kpt# 31, nband= 4, wtk= 0.02344, kpt= 0.5625 0.2500 0.3750 (reduced coord)
452
-0.08299 0.03380 0.11739 0.17907
453
kpt# 32, nband= 4, wtk= 0.01172, kpt= 0.5625 0.2500 0.2500 (reduced coord)
454
-0.08799 0.03593 0.11444 0.20317
455
kpt# 33, nband= 4, wtk= 0.00391, kpt= 0.3125 0.3125 0.3125 (reduced coord)
456
-0.13602 0.07704 0.22885 0.22885
457
kpt# 34, nband= 4, wtk= 0.01172, kpt= 0.3125 0.3125 0.1875 (reduced coord)
458
-0.14007 0.10393 0.20642 0.20837
459
kpt# 35, nband= 4, wtk= 0.01172, kpt= 0.3125 0.3125 0.0625 (reduced coord)
460
-0.12964 0.10838 0.18118 0.18575
461
kpt# 36, nband= 4, wtk= 0.01172, kpt= 0.3750 0.3750 0.0625 (reduced coord)
462
-0.10546 0.06826 0.16538 0.17238
463
kpt# 37, nband= 4, wtk= 0.01172, kpt= 0.5000 0.5000 0.1875 (reduced coord)
464
-0.07127 0.02249 0.12616 0.17117
465
kpt# 38, nband= 4, wtk= 0.01172, kpt= 0.3125 0.3125 0.6875 (reduced coord)
466
-0.05710 0.00682 0.10131 0.18218
467
kpt# 39, nband= 4, wtk= 0.01172, kpt= 0.3125 0.1875 0.1875 (reduced coord)
468
-0.14969 0.12924 0.18654 0.24557
469
kpt# 40, nband= 4, wtk= 0.02344, kpt= 0.3125 0.1875 0.0625 (reduced coord)
470
-0.14464 0.12659 0.18661 0.21724
471
kpt# 41, nband= 4, wtk= 0.02344, kpt= 0.2500 0.3750 0.0625 (reduced coord)
472
-0.12527 0.09464 0.16722 0.19210
473
kpt# 42, nband= 4, wtk= 0.02344, kpt= 0.3750 0.5000 0.1875 (reduced coord)
474
-0.09379 0.04875 0.13357 0.17394
475
kpt# 43, nband= 4, wtk= 0.02344, kpt= 0.5000 0.6250 0.3125 (reduced coord)
476
-0.06452 0.01054 0.11769 0.16703
477
kpt# 44, nband= 4, wtk= 0.01172, kpt= 0.3125 0.0625 0.0625 (reduced coord)
478
-0.14506 0.10389 0.21195 0.23955
479
kpt# 45, nband= 4, wtk= 0.02344, kpt= 0.1250 0.3750 0.0625 (reduced coord)
480
-0.13105 0.07850 0.19127 0.22452
481
kpt# 46, nband= 4, wtk= 0.02344, kpt= 0.2500 0.5000 0.1875 (reduced coord)
482
-0.10394 0.05492 0.12893 0.20701
483
kpt# 47, nband= 4, wtk= 0.02344, kpt= 0.3750 0.6250 0.3125 (reduced coord)
484
-0.07009 0.01919 0.10585 0.18455
485
kpt# 48, nband= 4, wtk= 0.01172, kpt= 0.0000 0.0625 0.3750 (reduced coord)
486
-0.12270 0.05364 0.21616 0.21681
487
kpt# 49, nband= 4, wtk= 0.02344, kpt= 0.1250 0.5000 0.1875 (reduced coord)
488
-0.10127 0.03629 0.15435 0.20876
489
kpt# 50, nband= 4, wtk= 0.01172, kpt= 0.0000 0.1875 0.5000 (reduced coord)
490
-0.08717 0.01998 0.15143 0.19338
491
prteigrs : prtvol=0 or 1, do not print more k-points.
494
,Min el dens= 3.2655E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
495
, next min= 3.2708E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
496
,Max el dens= 8.8809E-02 el/bohr^3 at reduced coord. 0.1250 0.1250 0.6250
497
, next max= 8.8809E-02 el/bohr^3 at reduced coord. 0.1250 0.6250 0.1250
499
--------------------------------------------------------------------------------
500
Components of total free energy (in Hartree) :
502
Kinetic energy = 2.96696690893512E+00
503
Hartree energy = 5.27842099628789E-01
504
XC energy = -3.30829127125286E+00
505
Ewald energy = -8.39791921808003E+00
506
PspCore energy = -2.35213740358960E-01
507
Loc. psp. energy= -2.06972789331678E+00
508
NL psp energy= 1.92246999293664E+00
509
>>>>>>>>> Etotal= -8.59387312150809E+00
511
Other information on the energy :
512
Total energy(eV)= -2.33851185853572E+02 ; Band energy (Ha)= 5.9981582926E-01
513
--------------------------------------------------------------------------------
515
Cartesian components of stress tensor (hartree/bohr^3)
516
sigma(1 1)= -8.86434656E-05 sigma(3 2)= 0.00000000E+00
517
sigma(2 2)= -8.86434656E-05 sigma(3 1)= 0.00000000E+00
518
sigma(3 3)= -8.86434656E-05 sigma(2 1)= 0.00000000E+00
520
-Cartesian components of stress tensor (GPa) [Pressure= 2.6080E+00 GPa]
521
- sigma(1 1)= -2.60798046E+00 sigma(3 2)= 0.00000000E+00
522
- sigma(2 2)= -2.60798046E+00 sigma(3 1)= 0.00000000E+00
523
- sigma(3 3)= -2.60798046E+00 sigma(2 1)= 0.00000000E+00
525
== END DATASET(S) ==============================================================
526
================================================================================
528
-outvars: echo values of variables after computation --------
529
acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr
531
densty 1.20000000E+00
532
diemac 1.20000000E+01
533
ecut 5.80000000E+00 Hartree
534
etotal -8.5938731215E+00
535
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
536
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
539
kpt 4.37500000E-01 4.37500000E-01 4.37500000E-01
540
4.37500000E-01 4.37500000E-01 3.12500000E-01
541
4.37500000E-01 4.37500000E-01 1.87500000E-01
542
4.37500000E-01 4.37500000E-01 6.25000000E-02
543
5.00000000E-01 5.00000000E-01 6.25000000E-02
544
5.62500000E-01 3.75000000E-01 0.00000000E+00
545
5.62500000E-01 2.50000000E-01 0.00000000E+00
546
4.37500000E-01 4.37500000E-01 5.62500000E-01
547
4.37500000E-01 3.12500000E-01 3.12500000E-01
548
4.37500000E-01 3.12500000E-01 1.87500000E-01
549
4.37500000E-01 3.12500000E-01 6.25000000E-02
550
3.75000000E-01 5.00000000E-01 6.25000000E-02
551
5.00000000E-01 6.25000000E-01 1.87500000E-01
552
4.37500000E-01 3.12500000E-01 6.87500000E-01
553
4.37500000E-01 3.12500000E-01 5.62500000E-01
554
4.37500000E-01 1.87500000E-01 1.87500000E-01
555
4.37500000E-01 1.87500000E-01 6.25000000E-02
556
2.50000000E-01 5.00000000E-01 6.25000000E-02
557
3.75000000E-01 6.25000000E-01 1.87500000E-01
558
4.37500000E-01 1.87500000E-01 6.87500000E-01
559
4.37500000E-01 1.87500000E-01 5.62500000E-01
560
4.37500000E-01 6.25000000E-02 6.25000000E-02
561
1.25000000E-01 5.00000000E-01 6.25000000E-02
562
2.50000000E-01 6.25000000E-01 1.87500000E-01
563
5.62500000E-01 2.50000000E-01 6.25000000E-01
564
4.37500000E-01 6.25000000E-02 5.62500000E-01
565
0.00000000E+00 6.25000000E-02 5.00000000E-01
566
5.62500000E-01 3.75000000E-01 5.00000000E-01
567
5.62500000E-01 2.50000000E-01 5.00000000E-01
568
5.62500000E-01 3.75000000E-01 3.75000000E-01
569
5.62500000E-01 2.50000000E-01 3.75000000E-01
570
5.62500000E-01 2.50000000E-01 2.50000000E-01
571
3.12500000E-01 3.12500000E-01 3.12500000E-01
572
3.12500000E-01 3.12500000E-01 1.87500000E-01
573
3.12500000E-01 3.12500000E-01 6.25000000E-02
574
3.75000000E-01 3.75000000E-01 6.25000000E-02
575
5.00000000E-01 5.00000000E-01 1.87500000E-01
576
3.12500000E-01 3.12500000E-01 6.87500000E-01
577
3.12500000E-01 1.87500000E-01 1.87500000E-01
578
3.12500000E-01 1.87500000E-01 6.25000000E-02
579
2.50000000E-01 3.75000000E-01 6.25000000E-02
580
3.75000000E-01 5.00000000E-01 1.87500000E-01
581
5.00000000E-01 6.25000000E-01 3.12500000E-01
582
3.12500000E-01 6.25000000E-02 6.25000000E-02
583
1.25000000E-01 3.75000000E-01 6.25000000E-02
584
2.50000000E-01 5.00000000E-01 1.87500000E-01
585
3.75000000E-01 6.25000000E-01 3.12500000E-01
586
0.00000000E+00 6.25000000E-02 3.75000000E-01
587
1.25000000E-01 5.00000000E-01 1.87500000E-01
588
0.00000000E+00 1.87500000E-01 5.00000000E-01
589
outvar1 : prtvol=0, do not print more k-points.
600
occ 2.000000 2.000000 2.000000 2.000000
601
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
602
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
603
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
605
strten -8.8643465615E-05 -8.8643465615E-05 -8.8643465615E-05
606
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
607
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
608
0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
609
0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
610
0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
611
0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
612
1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
613
1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
614
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
615
-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
616
0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
617
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
618
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
620
tolwfr 1.00000000E-20
622
wtk 0.00391 0.01172 0.01172 0.01172 0.01172 0.01172
623
0.01172 0.01172 0.01172 0.02344 0.02344 0.02344
624
0.02344 0.02344 0.02344 0.01172 0.02344 0.02344
625
0.02344 0.02344 0.02344 0.01172 0.02344 0.02344
626
0.02344 0.02344 0.01172 0.02344 0.02344 0.01172
627
0.02344 0.01172 0.00391 0.01172 0.01172 0.01172
628
0.01172 0.01172 0.01172 0.02344 0.02344 0.02344
629
0.02344 0.01172 0.02344 0.02344 0.02344 0.01172
631
outvar1 : prtvol=0, do not print more k-points.
632
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
633
1.3577509810E+00 1.3577509810E+00 1.3577509810E+00
634
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
635
2.5657775000E+00 2.5657775000E+00 2.5657775000E+00
636
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
637
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
640
================================================================================
642
- Total cpu time (s,m,h): 18.9 0.32 0.005
643
- Total wall clock time (s,m,h): 19.6 0.33 0.005
645
- For major independent code sections, cpu and wall times (sec),
646
- as well as % of the time and number of calls for node 0
648
- routine cpu % wall % number of calls
649
- pspini 1.770 9.3 1.762 9.0 1
650
- fourwf(pot) 0.950 5.0 1.070 5.4 960
651
- invars2 0.700 3.7 0.707 3.6 1
652
- inwffil 0.240 1.3 0.246 1.3 1
653
- abinit(2) 0.190 1.0 0.186 0.9 1
654
- nonlop(apply) 0.170 0.9 0.167 0.9 960
655
- 60 others 0.450 2.4 0.563 2.9
657
- subtotal 4.470 23.6 4.701 23.9
659
- For major independent code sections, cpu and wall times (sec),
660
- as well as % of the total time and number of calls
662
- routine cpu % wall % number of calls
664
- pspini 6.950 36.7 7.325 37.3 4
665
- fourwf(pot) 3.950 20.8 3.999 20.4 3840
666
- invars2 2.800 14.8 2.843 14.5 4
667
- abinit(2) 0.740 3.9 0.746 3.8 4
668
- inwffil 0.710 3.7 0.707 3.6 4
669
- nonlop(apply) 0.650 3.4 0.722 3.7 3840
670
- vtorho:synchro 0.370 2.0 0.389 2.0 8
671
- projbd 0.300 1.6 0.326 1.7 5760
672
- fourwf(den) 0.270 1.4 0.274 1.4 480
673
- rwwf 0.160 0.8 0.141 0.7 480
674
- vtowfk(ssdiag) 0.160 0.8 0.105 0.5 -4
675
- nonlop(forces) 0.150 0.8 0.148 0.8 480
676
- getghc-other 0.130 0.7 0.173 0.9 -4
677
- mkcore 0.100 0.5 0.061 0.3 16
678
- vtorho-kpt loop 0.080 0.4 0.133 0.7 8
679
- status 0.070 0.4 0.105 0.5 3401
680
- 50 others 0.480 2.5 0.507 2.6
682
- subtotal 18.070 95.4 18.704 95.2
684
- Proc. 0 individual time (sec): cpu= 4.7 wall= 4.9
686
================================================================================
688
Calculation completed.
689
.Delivered 3 WARNINGs and 0 COMMENTs to log file.
690
+Overall time at end (sec) : cpu= 19.0 wall= 19.7
added
removed
tests/paral/Refs/tB4.out
