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 wangshaof...@iae.ac.cn www.iae.cas.cn _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum