Thanks Prof. Blaha. The error msg in IRelast and lapwso are gone after modifying the source code.
As I mentioned in the previous email, I noticed some WARNING messages on the fly when compiling the codes in siteconfig. They were not reported in the "error" message at the end. I am wondering whether these WARNING would also affect the calculations. I have checked through the compile.msg in every SRC_xxx directory. I think that the WARNING is mainly due to the incompatibility in F77 and F95. For examples, the ASSIGN statement was not available in F95. I tried to comment in the codes for the lines like 'ASSIGN (2220) to iform1' and replaced iform1 by 2220 in the corresponding READ/WRITE format. This works fine. However, there are still some other kind of WARNING which I am not sure how to due with. They are listed at the end of the email (Sorry that the list is still a bit long even I have tried to summarize them). Any suggestions would be appreciated. Thanks. Fermin List of WARNING: ----------------------------------------------------------------- SRC_joint opt1.f:57.21: COMMON /INTNEW/ V,EPS,BEGIN,STEP,PP,DOM,PIMEAN,AA,A0,BB,B0,PI0,G,G1,G2 1 Warning: Named COMMON block 'intnew' at (1) shall be of the same size SRC_lapw1 select.f:233.9: DO EI=EA,EB,DDE 1 Warning: Deleted feature: Loop variable at (1) must be integer SRC_lapw7 main.frc_tmp_.f:458.32: assign 2220 to IFORM 1 Warning: Deleted feature: ASSIGN statement at (1) main.frc_tmp_.f:460.32: assign 2230 to IFORM 1 Warning: Deleted feature: ASSIGN statement at (1) main.frc_tmp_.f:667.20: WRITE(2,IFORM)IEABS,E 1 Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1) main.frc_tmp_.f:686.20: WRITE(2,IFORM)IEABS,E,DATMIN,DATMAX 1 Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1) SRC_lcore insld.f:21.9: ,4HG / 1 Warning: Extension: Hollerith constant at (1) insld.f:20.19: DATA TTIRE/4HS ,4HP* ,4HP ,4HD* ,4HD ,4HF* ,4HF ,4HG* & 1 Warning: Extension: Conversion from HOLLERITH to REAL(8) at (1) SRC_mini port.inc:3.22: Included at nn.f:9: common /port3/touchoffset,modeused,trustrad 1 Warning: Padding of 4 bytes required before 'trustrad' in COMMON 'port3' at (1); reorder elements or use - fno-align-commons SRC_mixer RegM2.F:111.12: DO DT=DHIGH,DLOW,DSTEP 1 Warning: Deleted feature: Loop variable at (1) must be integer TrustStep.F:159.4: 1100 continue 1 TrustStep.F:266.26: GOTO 1100 2 Warning: Label at (1) is not in the same block as the GOTO statement at (2) SRC_nmr make_alms_tmp_.F:349.18: do mj=-jcore,jcore+0.00001d0 1 Warning: Deleted feature: Loop variable at (1) must be integer SRC_structeditor ludcmp.f:18.59: IF (AAMAX.EQ.ZERO) PAUSE 'LUDCMP: SINGULAR MATRIX' 1 Warning: Deleted feature: PAUSE statement at (1) pov.f:326.21: assign 3 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:327.38: if (iatfin.eq.1) assign 1 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:328.38: if (iatfin.eq.2) assign 2 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:329.38: if (iatfin.eq.3) assign 3 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:351.11: write(2,iform1) ' #declare F_atoms = finish {','}' 1 Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1) pov.f:354.14: write(2,iform2) ' #declare F_mag = finish {','}' param.inc:6.18: Included at spacegroup.f:7: common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), & 1 Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at (1); reorder elements or use -fn o-align-commons SRC_telnes3/compile.msg normofradialfunctions.f:53.7: ' | = ', F10.8,'< 10^-12') 1 Warning: Extension: Tab character in format at (1) SCR_tetra tetra.f:177.75: 777 read(108,'(3e19.10,i10,6x,i6)',err=777,end=999) xk,xk,zk,numk,ne 1 Warning: Branch at (1) may result in an infinite loop SRC_wplot main.F:586.3: 340 READ(unit_vector,IOSTAT=IERR) IE,E,IEABS 1 main.F:542.32: IF(.NOT.KFOUND) GOTO 340 2 Warning: Label at (1) is not in the same block as the GOTO statement at (2)
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