[Pw_forum] two issues
Shaofeng Wang
wangshaofeng at iae.ac.cn
Mon May 9 05:01:16 CEST 2016
Dear Paolo,
First one, I modified the writedyn.f90 as follow,
!
! Copyright (C) 2003-2008 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
SUBROUTINE writedyn ( )
!
USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp, atm, amass
USE run_info, ONLY : title
USE cell_base, ONLY : ibrav, celldm
USE constants, ONLY : amu_ry
USE cgcom
IMPLICIT NONE
INTEGER :: iudyn, nt, na, nb, i, j
!
iudyn = 20
OPEN(unit=iudyn,file=fildyn,form='formatted',status='unknown')
!
! write the dynamical matrix to file
!
WRITE(iudyn,'(a)') title
WRITE(iudyn,'(a)') title_ph
WRITE(iudyn,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm
IF (ibrav==0) THEN
WRITE (iudyn,'("Basis vectors")')
WRITE (iudyn,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3)
END IF
DO nt = 1,ntyp
WRITE(iudyn,*) nt," '",atm(nt),"' ",amu_ry*amass(nt)
ENDDO
DO na=1,nat
WRITE(iudyn,'(2i5,3f15.7)') na,ityp(na),(tau(j,na),j=1,3)
ENDDO
WRITE (iudyn, '(/,5x,"Dynamical Matrix in cartesian axes", &
& //,5x,"q = ( ",3f14.9," ) ",/)') 0.0d0,0.0d0,0.0d0
DO na = 1, nat
DO nb = 1, nat
WRITE(iudyn, '(2i3)') na, nb
WRITE(iudyn,'(3e24.12)') &
( (dyn(3*(na-1)+i,3*(nb-1)+j),0.d0,j=1,3),i=1,3)
ENDDO
ENDDO
!
! as above, for dielectric tensor and effective charges
!
IF (epsil) THEN
WRITE (iudyn, '(/,5x,"Dielectric Tensor:",/)')
WRITE (iudyn, '(3e24.12)') ( (epsilon0(i,j) , j=1,3), i=1,3)
WRITE (iudyn, '(/5x, "Effective Charges E-U: Z_{alpha}{s,beta}",/)')
DO na = 1,nat
WRITE (iudyn, '(5x,"atom # ",i4)') na
WRITE (iudyn, '(3e24.12)') ( (zstar (i,j, na),j=1,3),i=1,3)
ENDDO
ENDIF
CLOSE (unit=iudyn)
RETURN
END SUBROUTINE writedyn
However, the compilation aborted and showed errors,
writedyn.f90(30): error #6404: This name does not have a type, and must have
an explicit type. [AT]
WRITE (iudyn,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3)
-----------------------------------^
compilation aborted for writedyn.f90 (code 1)
make: *** [writedyn.o] Error 1
##########################################
Second one
I calculated ir spectra of a suppercell containing 192 atoms and modified
the dyn file by adding basis vector as follow,
5 193 0 1.8897260 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
BASIS VECTOR
11.641772704 0.057943232 -5.329259898
-0.054351686 15.178251678 0.033811342
0.014421490 0.010990600 11.425144034
1 'S ' 29226.3710682135
2 'Ca ' 36528.8623361772
3 'O ' 14582.5610075711
4 'H ' 918.681109414803
5 'As ' 68286.8609313373
1 4 4.3889522 1.3577144 2.2771652
2 4 4.4134781 0.1131597 3.2143045
3 4 1.4048759 8.9572752 3.5912175
4 4 1.4995928 7.7145860 4.5319305
5 4 1.4478434 1.3388553 3.7048734
6 4 1.4337157 0.1059566 2.7436537
7 4 4.3441624 8.9471742 2.3135701
8 4 4.2672981 7.6984704 1.3592608
9 4 1.4084926 13.8546851 0.8369199
10 4 1.3704945 15.0963705 -0.1064776
11 4 4.3113747 6.3266643 -0.5108992
12 4 4.2732052 7.5419499 -1.4981497
13 4 4.2935957 13.8729892 -0.5951485
14 4 4.3398608 15.1113347 0.3610570
15 4 1.3811478 6.2764776 0.7601024
16 4 1.4399069 7.5255257 1.6904406
17 4 10.1627864 1.4155850 -0.4200913
18 4 10.1978372 0.1798824 0.5283709
19 4 7.2600249 9.0046119 0.9213531
20 4 7.3709815 7.7561246 1.8690066
21 4 7.4710781 1.2403961 0.8627523
22 4 7.2303203 0.0183851 -0.0591061
23 4 10.1643499 8.9931554 -0.3198216
24 4 10.1720524 7.7532256 -1.2698358
25 4 7.2597713 13.8710097 -1.8797065
26 4 7.2058629 15.1293032 -2.8041814
27 4 10.2087542 6.3205100 -3.1791924
28 4 10.1263723 7.5646127 -4.1186911
29 4 10.1122741 13.9010031 -3.2698088
30 4 10.1610190 15.1403243 -2.3184194
31 4 7.2149029 6.2371696 -1.9203113
32 4 7.2092592 7.4451580 -0.9365107
33 4 4.3246529 1.3291431 7.9470564
34 4 4.4143937 0.0855659 8.8913646
35 4 1.4076778 8.9474664 9.3087871
36 4 1.4866108 7.7043462 10.2510778
37 4 1.4668136 1.3532267 9.4207885
38 4 1.3975585 0.1121802 8.4708490
39 4 4.3652784 8.9619155 8.0405100
40 4 4.2874748 7.7123235 7.1061206
41 4 1.3949433 13.8413755 6.5516587
42 4 1.3390528 15.0949131 5.6273424
43 4 4.3968932 6.3409638 5.1582571
44 4 4.2834376 7.6158678 4.2620787
45 4 4.2999776 13.8672818 5.1153585
46 4 4.3210331 15.1054495 6.0697778
47 4 1.4444451 6.2724177 6.4539050
48 4 1.4921034 7.5128903 7.3972366
49 4 10.1528229 1.4148518 5.2906087
50 4 10.2491263 0.1760103 6.2276679
51 4 7.2270553 8.9825249 6.6259839
52 4 7.2862914 7.7460793 7.5813230
53 4 7.3516595 1.3796188 6.6868585
54 4 7.2503006 0.1239461 5.7633208
55 4 10.1900614 9.0065224 5.3920546
56 4 10.1253237 7.7597582 4.4570471
57 4 7.2563603 13.9336317 3.8269388
58 4 7.0051639 15.1767736 2.9168342
59 4 10.3196932 6.3668111 2.5201513
60 4 10.2566740 7.6214078 1.5896738
61 4 10.1151995 13.8791117 2.4276087
62 4 10.1084895 15.1108559 3.3833804
63 4 7.4541977 6.3812019 3.7335610
64 4 7.3294509 7.5622889 4.7507735
65 4 6.7274117 3.1683443 1.3031560
66 3 0.4895579 4.1560242 3.1696284
67 3 1.1706410 5.8433988 4.7132746
68 3 4.6815182 1.0467930 3.1573513
69 3 3.3501061 11.7804156 1.8377724
70 3 4.0184639 13.4623965 3.3873807
71 3 1.6536455 8.6729664 4.4935002
72 3 -0.4678752 4.1544579 5.4219961
73 3 -1.1472415 5.8456062 3.8867446
74 3 1.2213261 1.0538062 2.7985221
75 3 2.3809365 11.7677509 4.0897032
76 3 1.6998950 13.4569663 2.5565420
77 3 4.0543444 8.6552249 1.4293376
78 3 -0.5373929 11.0429533 2.5675191
79 3 -1.1957313 9.3477870 1.0295403
80 3 1.1474429 14.1516744 -0.0580183
81 3 2.4536888 3.4462908 1.2458686
82 3 1.7839593 1.7579858 -0.2924891
83 3 4.0850629 6.5913408 -1.4363464
84 3 0.4351062 11.0457149 0.3177587
85 3 1.1216808 9.3703792 1.8651491
86 3 4.5674891 14.1677466 0.2961121
87 3 3.4326042 3.4401968 -1.0048966
88 3 4.1029514 1.7596919 0.5420542
89 3 1.5867523 6.5649635 1.6704963
90 3 6.4771332 3.8818894 0.6691317
91 3 7.2473855 6.0526055 2.0487606
92 3 10.3638209 1.1372305 0.4964596
93 3 9.1833696 11.7618211 -0.8131563
94 3 9.8199688 13.4957388 0.6918022
95 3 7.5258404 8.7267378 1.8183845
96 3 5.2311132 4.2525971 3.0642097
97 3 4.5249296 5.9767535 1.1262103
98 3 7.0793734 0.9802325 0.0108985
99 3 8.1987034 11.8041258 1.4324715
100 3 7.5061498 13.4322483 -0.1581310
101 3 9.8902025 8.6808622 -1.2048890
102 3 5.2955623 11.0462798 -0.0970019
103 3 4.6100819 9.3915737 -1.6668858
104 3 6.9797143 14.1854337 -2.7623514
105 3 8.2712529 3.4769284 -1.4201067
106 3 7.5922277 1.8120980 -2.9910362
107 3 9.9059731 6.6196730 -4.0586548
108 3 6.2721814 11.0726228 -2.3447950
109 3 6.9263979 9.3544644 -0.8291112
110 3 10.3691049 14.1917231 -2.3718912
111 3 9.2381587 3.5037079 -3.6747179
112 3 9.9101195 1.7963525 -2.1560870
113 3 7.4199961 6.4979726 -0.9985686
114 3 0.4909826 4.1576081 8.9078624
115 3 1.1665931 5.8533289 10.4383365
116 3 4.6112416 1.0375693 8.8372706
117 3 3.3574277 11.7787565 7.5584650
118 3 4.0348920 13.4588667 9.1041653
119 3 1.6717960 8.6574687 10.2043490
120 3 -0.4821307 4.1737141 11.1539225
121 3 -1.1500584 5.8538704 9.6013366
122 3 1.1621169 1.0526801 8.5416379
123 3 2.3899566 11.7743036 9.8111986
124 3 1.7150921 13.4635313 8.2747455
125 3 4.1042654 8.6657827 7.1452277
126 3 -0.5084031 11.0572023 8.2867280
127 3 -1.1779798 9.3801625 6.7348168
128 3 1.1339081 14.1444596 5.6588419
129 3 2.3907193 3.4234993 7.0044415
130 3 1.6968935 1.7313066 5.4724373
131 3 4.0682785 6.6676680 4.2998476
132 3 0.4689440 11.0681892 6.0407022
133 3 1.1365940 9.3716378 7.5758068
134 3 4.5717641 14.1685705 6.0050732
135 3 3.3048528 3.4293381 4.7340705
136 3 4.0315611 1.7527458 6.2609646
137 3 1.7287774 6.5723815 7.3395449
138 3 6.3361936 4.1813731 6.2691862
139 3 6.9716649 5.9055672 7.7813283
140 3 10.4517346 1.1255297 6.1741945
141 3 9.1903684 11.8065036 4.8931182
142 3 9.8429134 13.5089633 6.4260223
143 3 7.4981024 8.6928022 7.5199313
144 3 5.3454159 4.2084927 8.5052856
145 3 4.6613827 5.8571855 6.9251789
146 3 7.0563622 1.0768393 5.8057904
147 3 8.2068597 11.8152131 7.1372128
148 3 7.5303716 13.4863166 5.5758770
149 3 9.9346784 8.7119127 4.4952286
150 3 5.2969971 11.0818835 5.6217177
151 3 4.6292781 9.4107602 4.0638604
152 3 6.9911447 14.2088082 2.9263540
153 3 8.2348713 3.5006793 4.2957388
154 3 7.5165371 2.0027228 2.5756424
155 3 10.1305547 6.6560139 1.6061712
156 3 6.2760442 11.1004735 3.3753525
157 3 6.9462267 9.4045740 4.9073028
158 3 10.3844497 14.1819575 3.3172297
159 3 9.3070640 3.5950127 2.0888723
160 3 9.7819176 1.7585730 3.5362102
161 3 7.5685631 6.6233475 4.6834313
162 1 0.0153063 4.9995485 4.2964853
163 1 2.8629715 12.6152455 2.9677252
164 1 -0.0434430 10.2016542 1.4448086
165 1 2.9423261 2.6041821 0.1246958
166 1 8.6793259 12.6229625 0.2885912
167 1 5.7769014 10.2139776 -1.2333930
168 1 8.7529986 2.6513878 -2.5575313
169 1 0.0054357 5.0117068 10.0246390
170 1 2.8735412 12.6171824 8.6864620
171 1 -0.0192743 10.2187094 7.1602026
172 1 2.8551143 2.5894379 5.8652932
173 1 5.8259786 5.0429118 7.3680350
174 1 8.6918104 12.6542081 6.0082596
175 1 5.7878216 10.2472287 4.4913250
176 1 8.7165572 2.7155621 3.1351759
177 2 0.0177815 2.5739435 1.4367529
178 2 2.8684649 10.1800047 0.1096628
179 2 -0.0503927 12.6179065 4.2975847
180 2 2.8965842 5.0639646 2.9798441
181 2 5.8319656 2.5422959 -1.3115598
182 2 8.6837948 10.1999385 -2.5610348
183 2 5.7677059 12.6294548 1.6243284
184 2 8.8365111 5.1502009 0.3219319
185 2 -0.0125243 2.5755840 7.1777502
186 2 2.8807220 10.1964404 5.8241023
187 2 -0.0386870 12.6339799 10.0168754
188 2 2.9091367 5.0470083 8.7027040
189 2 5.7514868 2.6301325 4.5747481
190 2 8.7069048 10.2289693 3.1602921
191 2 5.7842642 12.6493012 7.3456940
192 2 8.7352017 5.0931534 6.0270247
193 5 5.8315803 5.1733060 1.8014128
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
......................................
However, I still met a problem
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from readmat : error # 1
mismatch in reading file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I compared this file with another file which is prodcued from 24 atoms and
did not find some style difference.
the only difference is the matrix of 24 atoms is
23 24
-0.943547524707E-02 0.000000000000E+00 0.200453796187E-05
0.000000000000E+00 0.106481971918E-01 0.000000000000E+00
0.200378721078E-05 0.000000000000E+00 -0.143033880915E-01
0.000000000000E+00 -0.350088401890E-06 0.000000000000E+00
0.106481912430E-01 0.000000000000E+00 -0.347951664190E-06
0.000000000000E+00 -0.222694327675E-02 0.000000000000E+00
but the matrix of 193 atoms is
............................
1148
0.208120384168E-02 0.000000000000E+00 0.760712254762E-03
0.000000000000E+00 0.797957722953E-03 0.000000000000E+00
0.491678069045E-03 0.000000000000E+00 -0.886654736348E-03
0.000000000000E+00 0.564270339093E-03 0.000000000000E+00
0.154838063489E-02 0.000000000000E+00 0.403915953165E-04
0.000000000000E+00 0.169955270432E-02 0.000000000000E+00
1149
-0.166610050444E-02 0.000000000000E+00 -0.317263219959E-03
0.000000000000E+00 0.126488371446E-02 0.000000000000E+00
-0.317025826336E-03 0.000000000000E+00 0.308402659476E-02
0.000000000000E+00 0.719808503412E-04 0.000000000000E+00
0.142971049473E-02 0.000000000000E+00 -0.236016337323E-03
0.000000000000E+00 -0.337041607749E-03 0.000000000000E+00
..............................
The first two numbers do not have a space. Is this a bug?
Please help.
Regards,
Shaofeng
--------------------------------------
Shaofeng Wang, Ph.D of Geochemistry
Environmental Molecular Science Group
Institute of Applied Ecology, Chinese Academy of Sciences
Shenyang, 110016, China
wangshaofeng at iae.ac.cn
www.iae.cas.cn
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