2
.Version 5.3.3 of ABINIT
3
.(sequential 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 : Fri 23 Feb 2007.
19
- input file -> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/v1/Input/t63.in
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- output file -> t63.out
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- root for input files -> t62i
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- root for output files -> t62o
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DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
26
================================================================================
27
Values of the parameters that define the memory need for DATASET 5.
28
intxc = 1 ionmov = 0 iscf = 5 ixc = 1
29
lmnmax = 3 lnmax = 3 mband = 4 mffmem = 1
30
P mgfft = 16 mkmem = 10 mpssoang= 2 mpw = 168
31
mqgrid = 3001 natom = 1 nfft = 4096 nkpt = 10
32
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
33
nsym = 24 n1xccc = 0 ntypat = 1 occopt = 4
34
================================================================================
35
P This job should need less than 2.188 Mbytes of memory.
36
Rough estimation (10% accuracy) of disk space for files :
37
WF disk file : 0.105 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
38
================================================================================
40
-outvars: echo values of preprocessed input variables --------
41
acell 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr
43
ecut 1.00000000E+01 Hartree
49
kpt 3.75000000E-01 3.75000000E-01 3.75000000E-01
50
3.75000000E-01 3.75000000E-01 1.25000000E-01
51
5.00000000E-01 5.00000000E-01 1.25000000E-01
52
3.75000000E-01 3.75000000E-01 6.25000000E-01
53
3.75000000E-01 1.25000000E-01 1.25000000E-01
54
2.50000000E-01 5.00000000E-01 1.25000000E-01
55
3.75000000E-01 1.25000000E-01 6.25000000E-01
56
0.00000000E+00 1.25000000E-01 5.00000000E-01
57
1.25000000E-01 1.25000000E-01 1.25000000E-01
58
2.50000000E-01 2.50000000E-01 1.25000000E-01
69
occ 2.000000 1.000000 0.000000 0.000000
70
2.000000 1.000000 0.000000 0.000000
71
2.000000 1.000000 0.000000 0.000000
72
2.000000 1.000000 0.000000 0.000000
73
2.000000 1.000000 0.000000 0.000000
74
2.000000 1.000000 0.000000 0.000000
75
2.000000 1.000000 0.000000 0.000000
76
2.000000 1.000000 0.000000 0.000000
77
2.000000 1.000000 0.000000 0.000000
78
2.000000 1.000000 0.000000 0.000000
80
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
81
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
82
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
84
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
85
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
86
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
87
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
88
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
89
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
90
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
91
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
92
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
93
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
94
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
95
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
96
toldfe 1.00000000E-06 Hartree
97
tsmear 1.00000000E-02 Hartree
99
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
100
0.18750 0.09375 0.03125 0.09375
103
================================================================================
105
chkinp: Checking input parameters for consistency, jdtset= 5.
107
================================================================================
108
== DATASET 5 ==================================================================
110
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
112
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
113
R(1)= 0.0000000 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751
114
R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751
115
R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751
116
Unit cell volume ucvol= 1.0802030E+02 bohr^3
117
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
119
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
120
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
122
--- Pseudopotential description ------------------------------------------------
123
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/13al.pspgth
124
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/13al.pspgth
125
Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
126
13.00000 3.00000 960528 znucl, zion, pspdat
127
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
129
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
130
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
131
rrp= 0.5462433; h1p= 1.9160118
132
- Local part computed in reciprocal space.
135
the projectors are not normalized,
136
so that the KB energies are not consistent with
137
definition in PRB44, 8503 (1991).
138
However, this does not influence the results obtained hereafter.
139
pspatm: epsatm= -5.99108991
140
--- l ekb(1:nproj) -->
143
pspatm: atomic psp has been read and splines computed
145
-1.79732697E+01 ecore*ucvol(ha*bohr**3)
146
--------------------------------------------------------------------------------
148
-inwffil : will read wavefunctions from disk file t62o_DS4_WFK
149
P newkpt: treating 4 bands with npw= 162 for ikpt= 1
150
P newkpt: treating 4 bands with npw= 163 for ikpt= 2
151
P newkpt: treating 4 bands with npw= 166 for ikpt= 3
152
P newkpt: treating 4 bands with npw= 165 for ikpt= 4
153
P newkpt: treating 4 bands with npw= 159 for ikpt= 5
154
P newkpt: treating 4 bands with npw= 161 for ikpt= 6
155
P newkpt: treating 4 bands with npw= 165 for ikpt= 7
156
P newkpt: treating 4 bands with npw= 165 for ikpt= 8
157
P newkpt: treating 4 bands with npw= 168 for ikpt= 9
158
P newkpt: treating 4 bands with npw= 162 for ikpt= 10
160
setup2: Arith. and geom. avg. npw (full set) are 163.313 163.296
162
================================================================================
164
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
165
ETOT 1 -2.0921119276228 -2.092E+00 6.536E-11 2.674E-08 0.000E+00 0.000E+00
166
ETOT 2 -2.0921119276367 -1.384E-11 2.831E-13 1.626E-09 0.000E+00 0.000E+00
167
ETOT 3 -2.0921119276376 -8.775E-13 1.021E-13 1.952E-11 0.000E+00 0.000E+00
169
At SCF step 3, etot is converged :
170
for the second time, diff in etot= 8.775E-13 < toldfe= 1.000E-06
172
Cartesian components of stress tensor (hartree/bohr^3)
173
sigma(1 1)= 1.57159586E-05 sigma(3 2)= 0.00000000E+00
174
sigma(2 2)= 1.57159586E-05 sigma(3 1)= 0.00000000E+00
175
sigma(3 3)= 1.57159586E-05 sigma(2 1)= 0.00000000E+00
177
================================================================================
179
----iterations are completed or convergence reached----
181
Mean square residual over all n,k,spin= 2.7365E-14; max= 1.0206E-13
182
0.3750 0.3750 0.3750 1 1.02064E-13 kpt; spin; max resid(k); each band:
183
1.30E-14 1.34E-14 1.02E-13 1.02E-13
184
0.3750 0.3750 0.1250 1 6.74334E-14 kpt; spin; max resid(k); each band:
185
1.76E-14 2.06E-14 6.74E-14 6.39E-16
186
0.5000 0.5000 0.1250 1 2.79923E-14 kpt; spin; max resid(k); each band:
187
1.64E-14 2.80E-14 1.43E-14 5.46E-16
188
0.3750 0.3750 0.6250 1 3.17723E-14 kpt; spin; max resid(k); each band:
189
3.05E-14 1.55E-14 3.18E-14 2.95E-15
190
0.3750 0.1250 0.1250 1 6.10159E-14 kpt; spin; max resid(k); each band:
191
2.27E-14 1.33E-14 2.22E-14 6.10E-14
192
0.2500 0.5000 0.1250 1 4.14380E-14 kpt; spin; max resid(k); each band:
193
3.24E-14 2.42E-14 4.14E-14 3.65E-14
194
0.3750 0.1250 0.6250 1 4.68839E-14 kpt; spin; max resid(k); each band:
195
3.04E-14 2.80E-14 4.69E-14 3.51E-14
196
0.0000 0.1250 0.5000 1 7.88895E-14 kpt; spin; max resid(k); each band:
197
2.05E-14 2.40E-14 7.89E-14 1.05E-14
198
0.1250 0.1250 0.1250 1 5.70847E-15 kpt; spin; max resid(k); each band:
199
5.03E-15 5.71E-15 3.70E-15 3.70E-15
200
0.2500 0.2500 0.1250 1 3.47115E-14 kpt; spin; max resid(k); each band:
201
2.34E-14 1.26E-14 1.16E-15 3.47E-14
202
reduced coordinates (array xred) for 1 atoms
203
0.000000000000 0.000000000000 0.000000000000
204
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
205
1 0.000000000000 0.000000000000 0.000000000000
207
cartesian coordinates (angstrom) at end:
208
1 0.00000000000000 0.00000000000000 0.00000000000000
210
cartesian forces (hartree/bohr) at end:
211
1 0.00000000000000 0.00000000000000 0.00000000000000
212
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
214
cartesian forces (eV/Angstrom) at end:
215
1 0.00000000000000 0.00000000000000 0.00000000000000
216
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
217
length scales= 7.560000000000 7.560000000000 7.560000000000 bohr
218
= 4.000579713648 4.000579713648 4.000579713648 angstroms
219
prteigrs : about to open file t62o_DS5_EIG
220
Fermi (or HOMO) energy (hartree) = 0.35929 Average Vxc (hartree)= -0.34671
221
Eigenvalues (hartree) for nkpt= 10 k points:
222
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
223
0.07692 0.32090 0.75781 0.75781
224
occupation numbers for kpt# 1
225
2.00000 2.00000 0.00000 0.00000
226
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
227
0.07680 0.47480 0.56347 0.61027
228
occupation numbers for kpt# 2
229
2.00000 0.00000 0.00000 0.00000
230
kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord)
231
0.19771 0.36795 0.43657 0.57339
232
occupation numbers for kpt# 3
233
2.00000 0.02750 0.00000 0.00000
234
kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord)
235
0.19927 0.27896 0.44872 0.64746
236
occupation numbers for kpt# 4
237
2.00000 2.00000 0.00000 0.00000
238
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
239
0.03541 0.43761 0.60115 0.79297
240
occupation numbers for kpt# 5
241
2.00000 0.00000 0.00000 0.00000
242
kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord)
243
0.11800 0.35845 0.52516 0.60218
244
occupation numbers for kpt# 6
245
2.00000 0.98625 0.00000 0.00000
246
kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord)
247
0.23781 0.31827 0.40854 0.48882
248
occupation numbers for kpt# 7
249
2.00000 2.00000 0.00000 0.00000
250
kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord)
251
0.15877 0.24085 0.63849 0.68452
252
occupation numbers for kpt# 8
253
2.00000 2.00000 0.00000 0.00000
254
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
255
-0.04845 0.66692 0.79321 0.79321
256
occupation numbers for kpt# 9
257
2.00000 0.00000 0.00000 0.00000
258
kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord)
259
-0.00636 0.55315 0.68401 0.74518
260
occupation numbers for kpt# 10
261
2.00000 0.00000 0.00000 0.00000
262
Fermi (or HOMO) energy (eV) = 9.77680 Average Vxc (eV)= -9.43450
263
Eigenvalues ( eV ) for nkpt= 10 k points:
264
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
265
2.09309 8.73205 20.62099 20.62099
266
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
267
2.08996 12.91990 15.33290 16.60637
268
kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord)
269
5.38002 10.01234 11.87978 15.60287
270
kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord)
271
5.42229 7.59086 12.21025 17.61832
272
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
273
0.96361 11.90789 16.35818 21.57779
274
kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord)
275
3.21105 9.75391 14.29025 16.38618
276
kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord)
277
6.47116 8.66070 11.11698 13.30155
278
kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord)
279
4.32038 6.55389 17.37407 18.62675
280
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
281
-1.31827 18.14786 21.58442 21.58442
282
kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord)
283
-0.17317 15.05194 18.61276 20.27739
285
,Min el dens= 7.9775E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
286
, next min= 1.0533E-03 el/bohr^3 at reduced coord. 0.0625 0.0000 0.0000
287
,Max el dens= 3.3358E-02 el/bohr^3 at reduced coord. 0.8125 0.8750 0.8750
288
, next max= 3.3358E-02 el/bohr^3 at reduced coord. 0.4375 0.8750 0.8750
290
--------------------------------------------------------------------------------
291
Components of total free energy (in Hartree) :
293
Kinetic energy = 8.95912513760887E-01
294
Hartree energy = 4.77447743409872E-03
295
XC energy = -8.09820809243361E-01
296
Ewald energy = -2.72908456792489E+00
297
PspCore energy = -1.66387883282358E-01
298
Loc. psp. energy= 3.38462560560320E-01
299
NL psp energy= 3.74578223928359E-01
300
>>>>> Internal E= -2.09156548476694E+00
302
-kT*entropy = -5.46442870613376E-04
303
>>>>>>>>> Etotal= -2.09211192763756E+00
305
Other information on the energy :
306
Total energy(eV)= -5.69292620799818E+01 ; Band energy (Ha)= 5.6336761560E-01
307
--------------------------------------------------------------------------------
309
Cartesian components of stress tensor (hartree/bohr^3)
310
sigma(1 1)= 1.57159586E-05 sigma(3 2)= 0.00000000E+00
311
sigma(2 2)= 1.57159586E-05 sigma(3 1)= 0.00000000E+00
312
sigma(3 3)= 1.57159586E-05 sigma(2 1)= 0.00000000E+00
314
-Cartesian components of stress tensor (GPa) [Pressure= -4.6238E-01 GPa]
315
- sigma(1 1)= 4.62379404E-01 sigma(3 2)= 0.00000000E+00
316
- sigma(2 2)= 4.62379404E-01 sigma(3 1)= 0.00000000E+00
317
- sigma(3 3)= 4.62379404E-01 sigma(2 1)= 0.00000000E+00
319
== END DATASET(S) ==============================================================
320
================================================================================
322
-outvars: echo values of variables after computation --------
323
acell 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr
325
ecut 1.00000000E+01 Hartree
327
etotal5 -2.0921119276E+00
328
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
333
kpt 3.75000000E-01 3.75000000E-01 3.75000000E-01
334
3.75000000E-01 3.75000000E-01 1.25000000E-01
335
5.00000000E-01 5.00000000E-01 1.25000000E-01
336
3.75000000E-01 3.75000000E-01 6.25000000E-01
337
3.75000000E-01 1.25000000E-01 1.25000000E-01
338
2.50000000E-01 5.00000000E-01 1.25000000E-01
339
3.75000000E-01 1.25000000E-01 6.25000000E-01
340
0.00000000E+00 1.25000000E-01 5.00000000E-01
341
1.25000000E-01 1.25000000E-01 1.25000000E-01
342
2.50000000E-01 2.50000000E-01 1.25000000E-01
353
occ 2.000000 2.000003 0.000000 0.000000
354
2.000000 0.000000 0.000000 0.000000
355
2.000000 0.027495 0.000000 0.000000
356
2.000000 2.000000 0.000000 0.000000
357
2.000000 0.000000 0.000000 0.000000
358
2.000000 0.986251 0.000000 0.000000
359
2.000000 2.000000 0.000000 0.000000
360
2.000000 2.000000 0.000000 0.000000
361
2.000000 0.000000 0.000000 0.000000
362
2.000000 0.000000 0.000000 0.000000
364
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
365
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
366
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
368
strten5 1.5715958568E-05 1.5715958568E-05 1.5715958568E-05
369
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
370
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
371
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
372
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
373
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
374
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
375
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
376
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
377
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
378
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
379
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
380
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
381
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
382
toldfe 1.00000000E-06 Hartree
383
tsmear 1.00000000E-02 Hartree
385
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
386
0.18750 0.09375 0.03125 0.09375
389
================================================================================
391
- Total cpu time (s,m,h): 2.0 0.03 0.001
392
- Total wall clock time (s,m,h): 2.1 0.04 0.001
394
- For major independent code sections, cpu and wall times (sec),
395
- as well as % of the total time and number of calls
397
- routine cpu % wall % number of calls
399
- fourwf(pot) 0.500 24.9 0.685 32.6 797
400
- timing timab 0.430 21.4 0.421 20.0 9
401
- invars2 0.300 14.9 0.298 14.2 1
402
- projbd 0.150 7.5 0.059 2.8 1194
403
- nonlop(apply) 0.110 5.5 0.084 4.0 797
404
- abinit(2) 0.080 4.0 0.080 3.8 1
405
- fourwf(den) 0.030 1.5 0.030 1.4 64
406
- getghc-other 0.030 1.5 0.022 1.0 -1
407
- vtowfk(ssdiag) 0.020 1.0 0.034 1.6 -1
408
- fourdp 0.020 1.0 0.016 0.8 33
409
- vtorho-kpt loop 0.020 1.0 0.015 0.7 3
410
- forces 0.020 1.0 0.013 0.6 3
411
- status 0.020 1.0 0.011 0.5 686
412
- vtorho(4)-mkrho- 0.020 1.0 0.023 1.1 6
413
- inwffil 0.010 0.5 0.012 0.6 1
414
- nonlop(forces) 0.010 0.5 0.015 0.7 120
415
- xc:pot/=fourdp 0.000 0.0 0.015 0.7 4
416
- 49 others 0.060 3.0 0.046 2.2
418
- subtotal 1.830 91.0 1.879 89.3
420
================================================================================
422
Calculation completed.
423
.Delivered 6 WARNINGs and 1 COMMENTs to log file.
424
+Overall time at end (sec) : cpu= 2.0 wall= 2.1
added
removed
tests/v1/Refs/t63.out
