<div dir="ltr">Dear Sir<br><br>- I am running wien version WIEN2k_11 on a machine of type INTEL Dual Core with<br>
operating system Ubuntu, fortran compiler gfortran and math libraries GotoBLAS2.<br>
<br>
- The purpose of my calculations is to get quantity band structure, <br>
<br>
- I am running TiC example after init_lapw calculation i am getting problem in run_lapw<br>.<br><hr>
cd /home/nrl/WIEN/TiC;runsp_lapw -p -i 40 -cc 0.001 -NI
<pre>hup: Command not found.
lapw0: Command not found.
> stop error
</pre>
so i see the installation again i found that errors in compaling<br>lapw<br>gfortran: llapack: No such file or directory<br>gfortran: lapw: No such file or directory<br>gfortran: lapw: No such file or directory<br>gfortran: lapw: No such file or directory<br>
gfortran: lapw: No such file or directory<br>make[1]: *** [vecprattc] Error 1<br>make[1]: Leaving directory `/home/nrl/WIEN/SRC_vecpratt'<br>make: *** [complex] Error 2<br><br>SRC_w2web ...<br>make: *** No rule to make target `clean'. Stop.<br>
make: *** No targets. Stop.<br><br>SRC_structeditor/SRC_lib ...<br>make: *** No rule to make target `clean'. Stop.<br>make: *** No targets specified and no makefile found. Stop.<br><br>SRC_structeditor/SRC_ncmsymmetry ...<br>
rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry<br>make: Circular module.o <- module.o dependency dropped.<br>gfortran -ffree-form -O2 -c module.f<br>gfortran -ffree-form -O2 -c gtfnam.f<br>gfortran -ffree-form -O2 -c errflg.f<br>
gfortran -ffree-form -O2 -c errclr.f<br>gfortran -ffree-form -O2 -c outerr.f<br>gfortran -ffree-form -O2 -c ncmsymmetry.f<br>gfortran -ffree-form -O2 -c determinant.f<br>gfortran -ffree-form -O2 -c euler.f<br>gfortran -ffree-form -O2 -c inversa.f<br>
gfortran -ffree-form -O2 -c make_struct_klist.f<br>gfortran -ffree-form -O2 -c test_symetry.f<br>gfortran -ffree-form -O2 -c def_Ylm_rot_mat.f<br>gfortran -ffree-form -O2 -c def_spin_rot_mat.f<br>gfortran -ffree-form -O2 -c make_point_groups.f<br>
gfortran -ffree-form -O2 -c make_lm_list.f<br>gfortran -ffree-form -O2 -c fix_nonmagatom.f<br>gfortran -ffree-form -O2 -c lapack.f<br>gfortran -ffree-form -O2 -c fix_rotloc.f<br>gfortran -ffree-form -O2 -c fiteta.f<br>
gfortran -ffree-form -O2 -c symop.f<br>gfortran -ffree-form -O2 -c class.f<br>gfortran -ffree-form -O2 -c dirdeh.f<br>gfortran -ffree-form -O2 -c kurki.f<br>gfortran -ffree-form -O2 -c lmsort.f<br>gfortran -ffree-form -O2 -c matrot.f<br>
gfortran -ffree-form -O2 -c dirdef.f<br>gfortran -ffree-form -O2 -c lapack2.f<br>gfortran -ffree-form -O2 -c symgen.f<br>gfortran -ffree-form -O2 -c order_symoper.f<br>gfortran -ffree-form -O2 -c pglsym.f<br>gfortran -ffree-form -O2 -c put.f<br>
gfortran -ffree-form -O2 -c matinv.f<br>gfortran -ffree-form -O2 -c ludcmp.f<br>ludcmp.f:18.59:<br><br> IF (AAMAX.EQ.ZERO) PAUSE 'LUDCMP: SINGULAR MATRIX'<br> 1<br>
Warning: Deleted feature: PAUSE statement at (1)<br>gfortran -ffree-form -O2 -c lubksb.f<br>gfortran -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o class.o dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o order_symoper.o pglsym.o put.o matinv.o ludcmp.o lubksb.o -ffree-form -O2 -L../SRC_lib -lpthread -static llapack lapw -lblas lapw -llapack lapw -lblas lapw<br>
gfortran: llapack: No such file or directory<br>gfortran: lapw: No such file or directory<br>gfortran: lapw: No such file or directory<br>gfortran: lapw: No such file or directory<br>gfortran: lapw: No such file or directory<br>
make: *** [ncmsymmetry] Error 1<br><br>SRC_structeditor/SRC_readwrite ...<br>rm -f module.o readwrite.o convert.o rwoctave.o *.mod readwrite<br>clean<br>gfortran -c -ffree-form -O2 module.f<br>gfortran -c -ffree-form -O2 readwrite.f<br>
gfortran -c -ffree-form -O2 convert.f<br>gfortran -c -ffree-form -O2 rwoctave.f<br>gfortran -o ./readwrite -ffree-form -O2 -L../SRC_lib -lpthread -static module.o readwrite.o convert.o rwoctave.o<br><br>SRC_structeditor/SRC_struct2mol ...<br>
rm -f *.o _tmp_.* *.P .real .complex *.mod struct2mol<br>gfortran -ffree-form -O2 -c reallocate.f<br>gfortran -ffree-form -O2 -c module.f<br>gfortran -ffree-form -O2 -c gtfnam.f<br>gfortran -ffree-form -O2 -c errflg.f<br>
gfortran -ffree-form -O2 -c errclr.f<br>gfortran -ffree-form -O2 -c outerr.f<br>gfortran -ffree-form -O2 -c struct2mol.f<br>gfortran -ffree-form -O2 -c pdb.f<br>gfortran -ffree-form -O2 -c xtl.f<br>gfortran -ffree-form -O2 -c xyz.f<br>
gfortran -ffree-form -O2 -c pov.f<br>pov.f:326.21:<br><br> assign 3 to iform1<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:327.38:<br><br> if (iatfin.eq.1) assign 1 to iform1<br>
1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:328.38:<br><br> if (iatfin.eq.2) assign 2 to iform1<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>
pov.f:329.38:<br><br> if (iatfin.eq.3) assign 3 to iform1<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:331.21:<br><br> assign 3 to iform2<br> 1<br>
Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:332.39:<br><br> if (imagfin.eq.1) assign 1 to iform2<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:333.39:<br>
<br> if (imagfin.eq.2) assign 2 to iform2<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:334.39:<br><br> if (imagfin.eq.3) assign 3 to iform2<br> 1<br>
Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:336.21:<br><br> assign 3 to iform3<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:337.39:<br><br> if (iboxfin.eq.1) assign 1 to iform3<br>
1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:338.39:<br><br> if (iboxfin.eq.2) assign 2 to iform3<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>
pov.f:339.39:<br><br> if (iboxfin.eq.3) assign 3 to iform3<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:341.21:<br><br> assign 3 to iform4<br> 1<br>
Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:342.38:<br><br> if (icafin.eq.1) assign 1 to iform4<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:343.38:<br>
<br> if (icafin.eq.2) assign 2 to iform4<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:344.38:<br><br> if (icafin.eq.3) assign 3 to iform4<br> 1<br>
Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:346.21:<br><br> assign 3 to iform5<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:347.40:<br><br> if (ibondfin.eq.1) assign 1 to iform5<br>
1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:348.40:<br><br> if (ibondfin.eq.2) assign 2 to iform5<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>
pov.f:349.40:<br><br> if (ibondfin.eq.3) assign 3 to iform5<br> 1<br>Warning: Deleted feature: ASSIGN statement at (1)<br>pov.f:351.11:<br><br> write(2,iform1) ' #declare F_atoms = finish {','}'<br>
1<br>Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)<br>pov.f:354.14:<br><br> write(2,iform2) ' #declare F_mag = finish {','}'<br> 1<br>Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)<br>
pov.f:360.14:<br><br> write(2,iform3) ' #declare F_box = finish {','}'<br> 1<br>Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)<br>pov.f:366.14:<br><br> write(2,iform4) ' #declare F_coordsys = finish {','}'<br>
1<br>Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)<br>pov.f:372.14:<br><br> write(2,iform5) ' #declare F_bond = finish {','}'<br> 1<br>Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)<br>
gfortran -ffree-form -O2 -c dataexp.f<br>gfortran -ffree-form -O2 -c make_list_P.f<br>gfortran -ffree-form -O2 -c make_list_F.f<br>gfortran -ffree-form -O2 -c make_list_B.f<br>gfortran -ffree-form -O2 -c make_list_H.f<br>
gfortran -ffree-form -O2 -c make_list_R.f<br>gfortran -ffree-form -O2 -c make_list_CXY.f<br>gfortran -ffree-form -O2 -c make_list_CXZ.f<br>gfortran -ffree-form -O2 -c make_list_CYZ.f<br>gfortran -ffree-form -O2 -c add2list.f<br>
gfortran -ffree-form -O2 -c create_in.f<br>gfortran -ffree-form -O2 -c getelem.f<br>gfortran -ffree-form -O2 -c create_cf.f<br>gfortran -o ./struct2mol reallocate.o module.o gtfnam.o errflg.o errclr.o outerr.o struct2mol.o pdb.o xtl.o xyz.o pov.o dataexp.o make_list_P.o make_list_F.o make_list_B.o make_list_H.o make_list_R.o make_list_CXY.o make_list_CXZ.o make_list_CYZ.o add2list.o create_in.o getelem.o create_cf.o -ffree-form -O2 -L../SRC_lib -lpthread -static <br>
<br>SRC_structeditor/SRC_structgen ...<br>rm -f module.o spacegroup.o getlattype.o getsgnum.o getsgname.o getzz.o structgen.o scan_cif.o ciftbx.o hash_funcs.o test_sgname.o scan_in.o scan_octave.o structgen *.mod<br>clean<br>
gfortran -c -ffree-form -O2 module.f<br>gfortran -c -ffree-form -O2 spacegroup.f<br>param.inc:6.18:<br> Included at spacegroup.f:7:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>param.inc:6.18:<br> Included at spacegroup.f:219:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br>
1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>param.inc:6.18:<br> Included at spacegroup.f:362:<br><br>
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:408:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:528:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:574:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:604:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:644:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:844:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:950:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:1076:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:1097:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
param.inc:6.18:<br> Included at spacegroup.f:1272:<br><br> common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &<br> 1<br>Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fno-align-commons<br>
gfortran -c -ffree-form -O2 getlattype.f<br>gfortran -c -ffree-form -O2 getsgnum.f<br>gfortran -c -ffree-form -O2 getsgname.f<br>gfortran -c -ffree-form -O2 getzz.f<br>gfortran -c -ffree-form -O2 structgen.f<br>gfortran -c -ffree-form -O2 scan_cif.f<br>
gfortran -c -ffree-form -O2 ciftbx.f<br>gfortran -c -ffree-form -O2 hash_funcs.f<br>gfortran -c -ffree-form -O2 test_sgname.f<br>gfortran -c -ffree-form -O2 scan_in.f<br>gfortran -c -ffree-form -O2 scan_octave.f<br>gfortran -o ./structgen -ffree-form -O2 -L../SRC_lib -lpthread -static module.o spacegroup.o getlattype.o getsgnum.o getsgname.o getzz.o structgen.o scan_cif.o ciftbx.o hash_funcs.o test_sgname.o scan_in.o scan_octave.o<br>
Copying programs<br> SRC_afminput/afminput<br>WARNING: no executable found in SRC_aim. Check compile.msg in this directory<br> SRC_arrows/arrows<br> SRC_broadening/broadening<br> SRC_cif2struct/cif2struct<br> SRC_clmaddsub/clmaddsub<br>
SRC_clmcopy/clmcopy<br>WARNING: no executable found in SRC_dipan. Check compile.msg in this directory<br> SRC_dstart/dstart<br> SRC_eosfit/eosfit<br> SRC_eosfit6/eosfit6<br>WARNING: no executable found in SRC_filtvec. Check compile.msg in this directory<br>
SRC_initxspec/initxspec<br> SRC_irrep/irrep<br> SRC_joint/joint<br> SRC_kgen/kgen<br> SRC_kram/kram<br>WARNING: no executable found in SRC_lapw0. Check compile.msg in this directory<br>WARNING: no executable found in SRC_lapw1. Check compile.msg in this directory<br>
WARNING: no executable found in SRC_lapw2. Check compile.msg in this directory<br> SRC_lapw3/lapw3<br> SRC_lapw3/lapw3c<br> SRC_lapw5/lapw5<br> SRC_lapw5/lapw5c<br>WARNING: no executable found in SRC_lapw7. Check compile.msg in this directory<br>
WARNING: no executable found in SRC_lapwdm. Check compile.msg in this directory<br>WARNING: no executable found in SRC_lapwso. Check compile.msg in this directory<br> SRC_lcore/lcore<br> SRC_lorentz/lorentz<br> SRC_lstart/lstart<br>
WARNING: no executable found in SRC_mini. Check compile.msg in this directory<br>WARNING: no executable found in SRC_mixer. Check compile.msg in this directory<br> SRC_nn/nn<br> SRC_optic/optic<br> SRC_optic/opticc<br>
SRC_optimize/optimize<br> SRC_orb/orb<br>WARNING: no executable found in SRC_pairhess. Check compile.msg in this directory<br>WARNING: no executable found in SRC_qtl. Check compile.msg in this directory<br> SRC_reformat/reformat<br>
SRC_sgroup/sgroup<br> SRC_spacegroup/spacegroup<br> SRC_spaghetti/spaghetti<br> SRC_sumpara/sumpara<br> SRC_supercell/supercell<br> SRC_symmetry/symmetry<br> SRC_symmetso/symmetso<br>WARNING: no executable found in SRC_telnes3. Check compile.msg in this directory<br>
SRC_tetra/tetra<br> SRC_txspec/txspec<br>WARNING: no executable found in SRC_vecpratt. Check compile.msg in this directory<br> SRC_w2web/w2web<br>cp: `SRC_w2web/w2web' and `/home/nrl/WIEN/w2web' are the same file<br>
WARNING: no executable found in SRC_structeditor/SRC_ncmsymmetry. Check compile.msg in this directory<br> SRC_structeditor/SRC_readwrite/readwrite<br> SRC_structeditor/SRC_struct2mol/struct2mol<br> SRC_structeditor/SRC_structgen/structgen<br>
<br>done.<br><br>Compile time errors (if any) were:<br>SRC_aim/compile.msg:make[1]: *** [aim] Error 1<br>SRC_aim/compile.msg:make: *** [real] Error 2<br>SRC_aim/compile.msg:make[1]: *** [aimc] Error 1<br>SRC_aim/compile.msg:make: *** [complex] Error 2<br>
SRC_dipan/compile.msg:make: *** [dipan] Error 1<br>SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1<br>SRC_filtvec/compile.msg:make: *** [real] Error 2<br>SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1<br>SRC_filtvec/compile.msg:make: *** [complex] Error 2<br>
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1<br>SRC_lapw0/compile.msg:make: *** [seq] Error 2<br>SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1<br>SRC_lapw1/compile.msg:make: *** [real] Error 2<br>SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1<br>
SRC_lapw1/compile.msg:make: *** [complex] Error 2<br>SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1<br>SRC_lapw2/compile.msg:make: *** [real] Error 2<br>SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1<br>SRC_lapw2/compile.msg:make: *** [complex] Error 2<br>
SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1<br>SRC_lapw7/compile.msg:make: *** [real] Error 2<br>SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1<br>SRC_lapw7/compile.msg:make: *** [complex] Error 2<br>SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1<br>
SRC_lapwdm/compile.msg:make: *** [real] Error 2<br>SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1<br>SRC_lapwdm/compile.msg:make: *** [complex] Error 2<br>SRC_lapwso/compile.msg:make: *** [lapwso] Error 1<br>SRC_mini/compile.msg:make: *** [mini] Error 1<br>
SRC_mixer/compile.msg:make: *** [mixer] Error 1<br>SRC_pairhess/compile.msg:make: *** [pairhess] Error 1<br>SRC_qtl/compile.msg:make: *** [qtl] Error 1<br>SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1<br>
SRC_structeditor/compile.msg:make: *** [all] Error 2<br>SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1)<br>SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1)<br>
SRC_telnes3/compile.msg:Error: Unclassifiable statement at (1)<br>SRC_telnes3/compile.msg:make: *** [describetask.o] Error 1<br>SRC_vecpratt/compile.msg:make[1]: *** [vecpratt] Error 1<br>SRC_vecpratt/compile.msg:make: *** [real] Error 2<br>
SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1<br>SRC_vecpratt/compile.msg:make: *** [complex] Error 2<br>SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1<br><br>.<br></div>