From eleenders at science.uva.nl Wed Jun 1 14:13:17 2005 From: eleenders at science.uva.nl (Elske Leenders) Date: Wed, 01 Jun 2005 14:13:17 +0200 Subject: [CPMD-list] bug in fileopen-patch??? Message-ID: <1117627997.32597.43.camel@ct-pc84.science.uva.nl> Dear CPMD-people, As I experienced problems opening TRAJECTORY and ENERGIES files (pc- cluster, PC-PGI-MPI, AMD Athlon(TM) XP 2400+), I upgraded from CPMD 3.9.1 to 3.9.2 and included the recent patch (from Axel, May 28th, 2005) immediately. This helped in opening the files, but caused a new problem: the TRAJECTORY files were overwritten in stead of appended, which is pretty useless if you need trajectories :-). I noticed that in fileopen.F, only the files opened with FLAG=3 had POSITION='APPEND'. But in printp.F, all trajectory (and similar) files were opened using FLAG=2: CALL FILEOPEN (4,FNTRJ,2). I noticed that in the unpatched 3.9.2-code, no flags are used in the subroutine FILEOPEN. When I changed the flags involving trajectory and movie files in printp.F (patched) from 2 to 3 (see attachment), everything seemed to work fine. Did I do the correct thing or am I missing something here? Elske Leenders -- E.J.M. Leenders, MSc. Van 't Hoff Institute for Molecular Sciences Faculty of Science Universiteit van Amsterdam Nieuwe Achtergracht 166 1018 WV AMSTERDAM The Netherlands tel. +31 - 20 - 525 6492 fax. +31 - 20 - 525 5604 e-mail: eleenders at science.uva.nl url: http://www.science.uva.nl/~eleender -------------- next part -------------- C ================================================================== SUBROUTINE PRINTP(TAUR,TAUP,VELP) C ==--------------------------------------------------------------== IMPLICIT NONE INCLUDE 'system.h' INCLUDE 'ions.inc' INCLUDE 'cnst.inc' INCLUDE 'movi.inc' INCLUDE 'cotr.inc' INCLUDE 'ropt.inc' INCLUDE 'metr.inc' INCLUDE 'strs.inc' INCLUDE 'rmas.inc' INCLUDE 'prcp.inc' INCLUDE 'ddip.inc' INCLUDE 'clas.inc' INCLUDE 'store.inc' INCLUDE 'adat.inc' INCLUDE 'cnst_dyn.inc' ! cmb C Arguments REAL*8 TAUR(3,NAX,NSX),TAUP(3,NAX,NSX),VELP(3,NAX,NSX) C Variables INTEGER ITYP ! cmb REAL*8 FACT,CONST,OUT(3,3),FVAL,CVAL ! cmb LOGICAL FEXIST CHARACTER*100 FNMOVIE,FNTRJ,FCNTR,FNSTRESS,FNCELL,FNDIPO CHARACTER*100 FNSTRECL,FNTRX CHARACTER*10 F1,F2,F3,F4,F5,F6,F7,F8 DATA F1,F2,F3,F4,F5,F6,F7,F8 * /'MOVIE ','TRAJECTORY','CONSTRAINT','STRESS ', * 'CELL ','DIPOLE ','STRECL ','TRAJEC.xyz'/ INTEGER IA,IC,IE,IS,IZ0,IT0,I,J,K,L, & IF1,IF2,IF3,IF4,IF5,IF6,IF7,IF8,AA,AN DATA IF1,IF2,IF3,IF4,IF5,IF6,IF7,IF8 /8*0/ SAVE IF1,IF2,IF3,IF4,IF5,IF6,IF7,IF8 C ==--------------------------------------------------------------== C == OPEN THE TRAJECTORY AND MOVIE FILES == C ==--------------------------------------------------------------== FNTRX=FPATH(IAPATH:IEPATH)//F8 FNSTRECL=FPATH(IAPATH:IEPATH)//F7 FNDIPO=FPATH(IAPATH:IEPATH)//F6 FNCELL=FPATH(IAPATH:IEPATH)//F5 FNSTRESS=FPATH(IAPATH:IEPATH)//F4 FCNTR=FPATH(IAPATH:IEPATH)//F3 FNTRJ=FPATH(IAPATH:IEPATH)//F2 FNMOVIE=FPATH(IAPATH:IEPATH)//F1 IF(RPRINT) THEN IF(IF2.EQ.0) THEN INQUIRE(FILE=FNTRJ,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FNTRJ,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FNTRJ(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(4,FNTRJ,2) C Zie hieronder voor toelichting C EL 1 juni 2005 CALL FILEOPEN(4,FNTRJ,3) WRITE(4,'(A)') ' <<<<<< NEW DATA >>>>>>' ELSE CALL FILEOPEN(4,FNTRJ,1) ENDIF IF2=1 ELSE C CALL FILEOPEN(4,FNTRJ,2) C Met flag=2 wordt trajectory niet geappend, maar overschreven C Zie fileopen.F C Aangepast EL, 1 juni 2005 C Hieronder wordt het ook steeds aangepast voor de rest van de files. CALL FILEOPEN(4,FNTRJ,3) ENDIF IF(IF3.EQ.0) THEN IF(MCNSTR.GT.0.OR.MRESTR.GT.0) THEN INQUIRE(FILE=FCNTR,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FCNTR,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FCNTR(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(31,FCNTR,2) CALL FILEOPEN(31,FCNTR,3) WRITE(31,'(A)') ' <<<<<< NEW DATA >>>>>>' ELSE CALL FILEOPEN(31,FCNTR,1) ENDIF ENDIF IF3=1 ELSE C IF(MCNSTR.GT.0.OR.MRESTR.GT.0) CALL FILEOPEN(31,FCNTR,2) IF(MCNSTR.GT.0.OR.MRESTR.GT.0) CALL FILEOPEN(31,FCNTR,3) ENDIF IF(IF5.EQ.0) THEN IF(TPRCP) THEN INQUIRE(FILE=FNCELL,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FNCELL,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FNCELL(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(32,FNCELL,2) CALL FILEOPEN(32,FNCELL,3) WRITE(32,'(A)') ' <<<<<< NEW DATA >>>>>>' ELSE CALL FILEOPEN(32,FNCELL,1) ENDIF ENDIF IF5=1 ELSE C IF(TPRCP) CALL FILEOPEN(32,FNCELL,2) IF(TPRCP) CALL FILEOPEN(32,FNCELL,3) ENDIF ENDIF IF(TXYZ) THEN IF(XTOUT) THEN IF(IF8.EQ.0) THEN INQUIRE(FILE=FNTRX,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FNTRX,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FNTRX(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(8,FNTRX,2) CALL FILEOPEN(8,FNTRX,3) ELSE CALL FILEOPEN(8,FNTRX,1) ENDIF IF8=1 ELSE C CALL FILEOPEN(8,FNTRX,2) CALL FILEOPEN(8,FNTRX,3) ENDIF ENDIF ENDIF IF(MOVIE) THEN IF(IF1.EQ.0) THEN INQUIRE(FILE=FNMOVIE,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FNMOVIE,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FNMOVIE(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(11,FNMOVIE,2) CALL FILEOPEN(11,FNMOVIE,3) WRITE(11,'(A)') ' <<<<<< NEW DATA >>>>>>' ELSE CALL FILEOPEN(11,FNMOVIE,1) ENDIF IF1=1 ELSE C CALL FILEOPEN(11,FNMOVIE,2) CALL FILEOPEN(11,FNMOVIE,3) ENDIF ENDIF IF(CALSTE) THEN IF(MOD(INFI-1,NPRES).EQ.0) THEN IF(IF4.EQ.0) THEN INQUIRE(FILE=FNSTRESS,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FNSTRESS,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FNSTRESS(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(33,FNSTRESS,2) CALL FILEOPEN(33,FNSTRESS,3) WRITE(33,'(A)') ' <<<<<< NEW DATA >>>>>>' ELSE CALL FILEOPEN(33,FNSTRESS,1) ENDIF IF4=1 ELSE C CALL FILEOPEN(33,FNSTRESS,2) CALL FILEOPEN(33,FNSTRESS,3) ENDIF ENDIF ENDIF IF(CALSTC) THEN IF(IF7.EQ.0) THEN INQUIRE(FILE=FNSTRECL,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FNSTRECL,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FNSTRECL(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(55,FNSTRECL,2) CALL FILEOPEN(55,FNSTRECL,3) WRITE(55,'(A)') ' <<<<<< NEW DATA >>>>>>' ELSE CALL FILEOPEN(55,FNSTRECL,1) ENDIF IF7=1 ELSE C CALL FILEOPEN(55,FNSTRECL,2) CALL FILEOPEN(55,FNSTRECL,3) ENDIF ENDIF IF(CALDIP) THEN IF(IF6.EQ.0) THEN INQUIRE(FILE=FNDIPO,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FNDIPO,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FNDIPO(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(34,FNDIPO,2) CALL FILEOPEN(34,FNDIPO,3) WRITE(34,'(A)') ' <<<<<< NEW DATA >>>>>>' ELSE CALL FILEOPEN(34,FNDIPO,1) ENDIF IF6=1 ELSE C CALL FILEOPEN(34,FNDIPO,2) CALL FILEOPEN(34,FNDIPO,3) ENDIF ENDIF C..Store ionic coordinates and velocities for statistics IF(RPRINT) THEN IF(TSAMPL) THEN L=0 DO K=1,NSP DO J=1,NA(K) L=L+1 IF (L.GE.MINWRITEATOM.AND.L.LE.MAXWRITEATOM) THEN IF (.NOT.TRAJSMALL .OR. L.LE.TRAJSMALLN) THEN IF (TWRITEBINTRAJECTORY) THEn WRITE(4) * NFI,(TAUP(I,J,K),I=1,3),(VELP(I,J,K),I=1,3) ELSE WRITE(4,'(I7,6(2X,F22.14))') * NFI,(TAUP(I,J,K),I=1,3),(VELP(I,J,K),I=1,3) END IF ENDIF END IF ENDDO ENDDO ELSE L=0 DO K=1,NSP DO J=1,NA(K) L=L+1 IF (L.GE.MINWRITEATOM.AND.L.LE.MAXWRITEATOM) THEN IF (.NOT.TRAJSMALL .OR. L.LE.TRAJSMALLN) THEN IF (TWRITEBINTRAJECTORY) THEn WRITE(4) * NFI,(TAUP(I,J,K),I=1,3),(VELP(I,J,K),I=1,3) ELSE WRITE(4,'(I7,6(2X,F22.14))') * NFI,(TAUP(I,J,K),I=1,3),(VELP(I,J,K),I=1,3) END IF ENDIF END IF ENDDO ENDDO ENDIF CLOSE(4) IF(MCNSTR.GT.0.OR.MRESTR.GT.0) THEN DO J=1,MCNSTR FVAL=FV(J) ITYP=NTCNST(1,J) IF(ITYP.EQ.2.OR.ITYP.EQ.3.OR.ITYP.EQ.5) CALL RADDEG(FVAL,1) WRITE(31,'(I7,2X,I4,5X,2(1PE20.10))') NFI,J,XLAGR(J),FVAL ENDDO DO J=1,MRESTR FVAL=RESV(J) CVAL=RESVAL(J) ITYP=NTREST(1,J) IF(ITYP.EQ.2.OR.ITYP.EQ.3.OR.ITYP.EQ.5) CALL RADDEG(FVAL,1) IF(ITYP.EQ.2.OR.ITYP.EQ.3.OR.ITYP.EQ.5) CALL RADDEG(CVAL,1) FVAL=FVAL-CVAL WRITE(31,'(I7,2X,I4,5X,2(1PE20.10)," R")') NFI,J,CVAL,FVAL ENDDO CLOSE(31) ENDIF IF(TPRCP) THEN WRITE(32,*) ' CELL PARAMETERS at Step:', NFI DO I=1,3 WRITE(32,'(3(1X,F14.6),8X,3(1X,F12.6))') * (HT(I,J),J=1,3),(HTVEL(I,J),J=1,3) ENDDO CLOSE(32) ENDIF ENDIF C..Write xyz file output IF(TXYZ) THEN AA=0 DO K=1,NSP AA=AA+NA(K) ENDDO WRITE(8,*) AA WRITE(8,*) NFI DO K=1,NSP DO J=1,NA(K) AN=IATYP(K) WRITE(8,'(A2,3(2X,F12.6))') EL(AN), * (TAUP(I,J,K)*0.529177249d0,I=1,3) ENDDO ENDDO CLOSE(8) ENDIF C..Write Movie File IF(MOVIE)THEN DO IS=1,NSP IZ0=IMTYP(IS) DO IA=1,NA(IS) IF(IATYP(IS).EQ.4) THEN C..Change Be -> Na ; problem with movie IT0=11 WRITE(11,'(3(2X,F12.4),2I4)') * (TAUP(K,IA,IS)/FBOHR,K=1,3),IT0,IZ0 ELSE WRITE(11,'(3(2X,F12.4),2I4)') * (TAUP(K,IA,IS)/FBOHR,K=1,3),IATYP(IS),IZ0 ENDIF ENDDO ENDDO CLOSE(11) ENDIF C..Write Stress tensor IF(CALSTE .AND. MOD(INFI-1,NPRES).EQ.0) THEN CALL DCOPY(9,PAIU,1,OUT,1) DO IS=1,NSP FACT=PMA(IS) DO IA=1,NA(IS) DO K=1,3 DO L=1,3 OUT(K,L)=OUT(K,L)+FACT*VELP(K,IA,IS)*VELP(L,IA,IS) ENDDO ENDDO ENDDO ENDDO C We give th true total stress tensor. (T.D.) C DO I=1,3 C OUT(I,I)=OUT(I,I)+DRUCK*OMEGA C ENDDO WRITE(33,*) ' TOTAL STRESS TENSOR (kB): Step:', NFI DO I=1,3 WRITE(33,'(5X,3(F20.8))') ((OUT(I,J)/OMEGA)*AU_KB,J=1,3) ENDDO CLOSE(33) ENDIF c WRITE CLASSICAL STRESS TENSOR c we add the ideal gas contribution of the classical particles IF(CALSTC) THEN DO IC=1,NCLTYP IF(IS_QM(IC).EQ.0) THEN c classical particle CONST=CLMAS(IC)*SCMASS DO IA=NCRANG(1,IC),NCRANG(2,IC) DO K=1,3 DO L=1,3 CLASPRES(K,L)=CLASPRES(K,L)+CONST*CLASV(K,IA)*CLASV(L,IA) ENDDO ENDDO ENDDO ENDIF ENDDO WRITE(55,*) 'CLASSICAL STRESS TENSOR (kB): Step:', NFI c WRITE(57,*) 'CLASSICAL STRESS TENSOR (kB): Step:', NFI DO I=1,3 WRITE(55,'(5X,3(F20.8))') ((claspres(I,J)/CLOMEGA)*AU_KB,J=1,3) c WRITE(57,'(5X,3(F20.8))') ((claspres(I,J)/CLOMEGA)*AU_KB,J=1,3) ENDDO CLOSE(55) ENDIF C..Write Dipole Moments IF(CALDIP) THEN WRITE(34,'(I7,6(2X,1PE16.6E2))')NFI,(PDIPOLE(I),I=1,3), * (PDIPOLT(I),I=1,3) CLOSE(34) ENDIF C ==--------------------------------------------------------------== RETURN END C ================================================================== C ================================================================== SUBROUTINE PRINTP2(TAUR,TAUP,VELP,FION) C ==--------------------------------------------------------------== IMPLICIT NONE INCLUDE 'system.h' INCLUDE 'ions.inc' INCLUDE 'cnst.inc' INCLUDE 'movi.inc' INCLUDE 'cotr.inc' INCLUDE 'ropt.inc' INCLUDE 'metr.inc' INCLUDE 'strs.inc' INCLUDE 'rmas.inc' INCLUDE 'prcp.inc' INCLUDE 'ddip.inc' INCLUDE 'clas.inc' INCLUDE 'store.inc' INCLUDE 'adat.inc' INCLUDE 'cnst_dyn.inc' ! cmb C Arguments REAL*8 TAUR(3,NAX,NSX),TAUP(3,NAX,NSX),VELP(3,NAX,NSX) REAL*8 FION(3,NAX,NSX) C Variables INTEGER ITYP ! cmb REAL*8 FACT,CONST,OUT(3,3),FVAL,CVAL ! cmb LOGICAL FEXIST CHARACTER*100 FNMOVIE,FNTRJ,FCNTR,FNSTRESS,FNCELL,FNDIPO CHARACTER*100 FNSTRECL,FNTRX CHARACTER*11 F2 DATA F2 * /'FTRAJECTORY'/ INTEGER IA,IC,IE,IS,IZ0,IT0,I,J,K,L, & IF2,AA,AN DATA IF2 /1*0/ SAVE IF2 C ==--------------------------------------------------------------== C == OPEN THE TRAJECTORY AND MOVIE FILES == C ==--------------------------------------------------------------== FNTRJ=FPATH(IAPATH:IEPATH)//F2 IF(RPRINT) THEN IF(IF2.EQ.0) THEN INQUIRE(FILE=FNTRJ,EXIST=FEXIST) IF(FEXIST) THEN CALL XSTRING(FNTRJ,IA,IE) WRITE(6,'(A,A,A)') ' FILE ',FNTRJ(IA:IE), * ' EXISTS, NEW DATA WILL BE APPENDED' C CALL FILEOPEN(4,FNTRJ,2) CALL FILEOPEN(4,FNTRJ,3) WRITE(4,'(A)') ' <<<<<< NEW DATA >>>>>>' ELSE CALL FILEOPEN(4,FNTRJ,1) ENDIF IF2=1 ELSE C CALL FILEOPEN(4,FNTRJ,2) CALL FILEOPEN(4,FNTRJ,3) ENDIF ENDIF C..Store ionic coordinates and velocities for statistics IF(RPRINT) THEN IF(TSAMPL) THEN L=0 DO K=1,NSP DO J=1,NA(K) L=L+1 IF (L.GE.MINWRITEATOM.AND.L.LE.MAXWRITEATOM) THEN IF (.NOT.TRAJSMALL .OR. L.LE.TRAJSMALLN) THEN IF (TWRITEBINTRAJECTORY) THEn WRITE(4) & NFI, & TAUP(1,J,K),TAUP(2,J,K),TAUP(3,J,K), & VELP(1,J,K),VELP(2,J,K),VELP(3,J,K), & FION(1,J,K),FION(2,J,K),FION(3,J,K) ELSE WRITE(4,'(I7,9(2X,F22.14))') & NFI, & TAUP(1,J,K),TAUP(2,J,K),TAUP(3,J,K), & VELP(1,J,K),VELP(2,J,K),VELP(3,J,K), & FION(1,J,K),FION(2,J,K),FION(3,J,K) END IF END IF ENDIF ENDDO ENDDO ELSE L=0 DO K=1,NSP DO J=1,NA(K) L=L+1 IF (L.GE.MINWRITEATOM.AND.L.LE.MAXWRITEATOM) THEN IF (.NOT.TRAJSMALL .OR. L.LE.TRAJSMALLN) THEN IF (TWRITEBINTRAJECTORY) THEn WRITE(4) & NFI, & TAUP(1,J,K),TAUP(2,J,K),TAUP(3,J,K), & VELP(1,J,K),VELP(2,J,K),VELP(3,J,K), & FION(1,J,K),FION(2,J,K),FION(3,J,K) ELSE WRITE(4,'(I7,9(2X,F22.14))') & NFI, & TAUP(1,J,K),TAUP(2,J,K),TAUP(3,J,K), & VELP(1,J,K),VELP(2,J,K),VELP(3,J,K), & FION(1,J,K),FION(2,J,K),FION(3,J,K) END IF END IF ENDIF ENDDO ENDDO ENDIF CLOSE(4) ENDIF C ==--------------------------------------------------------------== RETURN END C ================================================================== From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Jun 1 15:14:58 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 1 Jun 2005 15:14:58 +0200 (CEST) Subject: [CPMD-list] bug in fileopen-patch??? In-Reply-To: <1117627997.32597.43.camel@ct-pc84.science.uva.nl> Message-ID: On Wed, 1 Jun 2005, Elske Leenders wrote: EL> Dear CPMD-people, dear elske, your observation is correct. but the solution is slightly different. it seems that i have mixed up case 2 and 3 in fileopen.F, so please undo your change in printp.F and change fileopen.F instead. that should make the fix fully generic. i have updated the attachements from the last post accordingly. i am really sorry about this mess. it is a valuable lesson for me on the necessity of proper testing, however certain you are of your coding and however simple the kind of change may be.... alessandro, could we have a quick cpmd v3.9.2-1 release that has just this fix applied to patch up the mess i have created? best regards, axel. EL> As I experienced problems opening TRAJECTORY and ENERGIES files (pc- EL> cluster, PC-PGI-MPI, AMD Athlon(TM) XP 2400+), I upgraded from CPMD EL> 3.9.1 to 3.9.2 and included the recent patch (from Axel, May 28th, 2005) EL> immediately. EL> EL> This helped in opening the files, but caused a new problem: the EL> TRAJECTORY files were overwritten in stead of appended, which is pretty EL> useless if you need trajectories :-). I noticed that in fileopen.F, only EL> the files opened with FLAG=3 had POSITION='APPEND'. But in printp.F, all EL> trajectory (and similar) files were opened using FLAG=2: CALL FILEOPEN EL> (4,FNTRJ,2). EL> EL> I noticed that in the unpatched 3.9.2-code, no flags are used in the EL> subroutine FILEOPEN. When I changed the flags involving trajectory and EL> movie files in printp.F (patched) from 2 to 3 (see attachment), EL> everything seemed to work fine. EL> EL> Did I do the correct thing or am I missing something here? EL> EL> Elske Leenders EL> EL> EL> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. -------------- next part -------------- A non-text attachment was scrubbed... Name: fileopen-workaround.diff.gz Type: application/x-gzip Size: 6400 bytes Desc: Url : http://cpmd.org/pipermail/cpmd-list/attachments/20050601/a89286c7/attachment.gz -------------- next part -------------- A non-text attachment was scrubbed... Name: fix-fileopen.sh Type: application/x-sh Size: 2737 bytes Desc: Url : http://cpmd.org/pipermail/cpmd-list/attachments/20050601/a89286c7/attachment.sh From hutter at pci.unizh.ch Sat Jun 4 18:05:48 2005 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Sat, 4 Jun 2005 18:05:48 +0200 (MEST) Subject: [CPMD-list] water structure In-Reply-To: <429C46C5.7050407@mpip-mainz.mpg.de> References: <429C46C5.7050407@mpip-mainz.mpg.de> Message-ID: Hi > Hi, > I'm testing calculations for dipole moments with the help of Wannier > centers. The optained > dipole moment calculated so far is 1.88 D. > Now I have a question concerning the structure of water. I get 0.963 A > and a angle of 105.75 degree. > In literature I see 104.5 from CPMD calculations. Is the optained one > 105.75 too big? This might be due to the positioning of the molecule within the grid, different convergence criteria, FE vs. normal DFT, different GC-Cutoff values etc. As long as you are not sure that you have absolutely the same parameters, I would consider this difference not important. > > I use FEMD with BLYP functional, gc-cutoff of 1.0e-7 and a energy > cutoff of 70 Ry. > Is it sufficient or do I should use another functional? You don't need FEMD for simple water calculations. Only use FEMD for systems with no or very small band gap. regards Juerg Hutter > > regards, > Christian > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From jiten at postech.ac.kr Sun Jun 5 17:32:08 2005 From: jiten at postech.ac.kr (Jiten) Date: Mon, 6 Jun 2005 00:32:08 +0900 Subject: [CPMD-list] CPMD 3.9.2 installation problem Message-ID: <01cc01c569e3$bc1e6b50$447fdf8d@theo68> Hello CPMD users, While trying to compiled the CPMD 3.9.2 with the IBM-SP4-SMP (or IBM-SP4) I face the following problem. mpxlf_r -c -O3 -qstrict -q64 -qmaxmem=32768 -qtune=pwr4 -qarch=pwr4 -qsmp=omp -D__IBM -DPOINTER8 -DPARALLEL=PARALLEL -DFFT_ESSL ./ -c -o ./cpmd.o xlf_r: 1501-238 configuration file FT_ESSL does not exist make: 1254-004 The error code from the last command is 41. Stop. Could anyone suggest me what should I do ? Thanking you in advance, Sincerely, N. Jiten Singh C/O Prof. Kwang S. Kim Department of Chemistry Pohang University of Science and Technology San 31, Hyojadong, Namgu Pohang 790-784, Korea Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt ) Fax : 82-54-279-8137 (or +82-54-279-3399) Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e Home Page : http://www.geocities.com/njs_19 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050606/11859d27/attachment.html From ari.p.seitsonen at iki.fi Sun Jun 5 18:33:06 2005 From: ari.p.seitsonen at iki.fi (Ari P Seitsonen) Date: Sun, 5 Jun 2005 18:33:06 +0200 (CEST) Subject: [CPMD-list] CPMD 3.9.2 installation problem In-Reply-To: <01cc01c569e3$bc1e6b50$447fdf8d@theo68> References: <01cc01c569e3$bc1e6b50$447fdf8d@theo68> Message-ID: Dear Jiten, Did you create the 'Makefile' with the script '/mkconfig.sh'? If yes, please try to perform 'make clean' and try again. If the problem remains, could you please send us the Makefile and the command how you created it. Greetings from Paris, apsi On Mon, 6 Jun 2005, Jiten wrote: > Hello CPMD users, > > While trying to compiled the CPMD 3.9.2 with the IBM-SP4-SMP (or IBM-SP4) I face the following problem. > > mpxlf_r -c -O3 -qstrict -q64 -qmaxmem=32768 -qtune=pwr4 -qarch=pwr4 -qsmp=omp -D__IBM -DPOINTER8 -DPARALLEL=PARALLEL -DFFT_ESSL ./ -c -o ./cpmd.o > xlf_r: 1501-238 configuration file FT_ESSL does not exist > make: 1254-004 The error code from the last command is 41. > > Stop. > > Could anyone suggest me what should I do ? > > Thanking you in advance, > > Sincerely, > > N. Jiten Singh > C/O Prof. Kwang S. Kim > Department of Chemistry > Pohang University of Science and Technology > San 31, Hyojadong, Namgu > Pohang 790-784, Korea > Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt ) > Fax : 82-54-279-8137 (or +82-54-279-3399) > Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e > Home Page : http://www.geocities.com/njs_19 -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ CNRS & IMPMC, Universit? Pierre et Marie Curie 4 place Jussieu, case 115 / F-75252 Paris Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820 From jiten at postech.ac.kr Sun Jun 5 19:05:20 2005 From: jiten at postech.ac.kr (Jiten) Date: Mon, 6 Jun 2005 02:05:20 +0900 Subject: [CPMD-list] CPMD 3.9.2 installation problem References: <01cc01c569e3$bc1e6b50$447fdf8d@theo68> Message-ID: <0e1701c569f0$c135e750$447fdf8d@theo68> Hello Ari P Seitsonen, Thanks for the reply. I used ./Configure as in the manual. However when I use ./mkconfig.sh as you have suggested - it compiles successfully. Best wishes from Korea. Jiten ----- Original Message ----- From: "Ari P Seitsonen" To: "Jiten" Cc: Sent: Monday, June 06, 2005 1:33 AM Subject: Re: [CPMD-list] CPMD 3.9.2 installation problem > > Dear Jiten, > > Did you create the 'Makefile' with the script '/mkconfig.sh'? If yes, > please try to perform 'make clean' and try again. If the problem remains, > could you please send us the Makefile and the command how you created it. > > Greetings from Paris, > > apsi > > On Mon, 6 Jun 2005, Jiten wrote: > >> Hello CPMD users, >> >> While trying to compiled the CPMD 3.9.2 with the IBM-SP4-SMP (or IBM-SP4) >> I face the following problem. >> >> mpxlf_r -c -O3 -qstrict -q64 -qmaxmem=32768 -qtune=pwr4 -qarch=pwr4 >> -qsmp=omp -D__IBM -DPOINTER8 -DPARALLEL=PARALLEL -DFFT_ESSL ./ -c -o >> ./cpmd.o >> xlf_r: 1501-238 configuration file FT_ESSL does not exist >> make: 1254-004 The error code from the last command is 41. >> >> Stop. >> >> Could anyone suggest me what should I do ? >> >> Thanking you in advance, >> >> Sincerely, >> >> N. Jiten Singh >> C/O Prof. Kwang S. Kim >> Department of Chemistry >> Pohang University of Science and Technology >> San 31, Hyojadong, Namgu >> Pohang 790-784, Korea >> Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt ) >> Fax : 82-54-279-8137 (or +82-54-279-3399) >> Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e >> Home Page : http://www.geocities.com/njs_19 > > -- > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > CNRS & IMPMC, Universit? Pierre et Marie Curie > 4 place Jussieu, case 115 / F-75252 Paris > Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820 From jiten at postech.ac.kr Sun Jun 5 19:09:14 2005 From: jiten at postech.ac.kr (Jiten) Date: Mon, 6 Jun 2005 02:09:14 +0900 Subject: [CPMD-list] CPMD 2005 Workshop Message-ID: <0e1e01c569f1$4caf7850$447fdf8d@theo68> Hello CPMD.org Do anyone tell me whom I should contact for the CPMD 2005 workshop to be help in September. I registered for it - but so far no confirmation mails from the organizers despite the saying that the participants will be intimated before May-15. There is no contact email ID for the organizers as well in the corresponding webpage. Thank you. Sincerely, N. Jiten Singh C/O Prof. Kwang S. Kim Department of Chemistry Pohang University of Science and Technology San 31, Hyojadong, Namgu Pohang 790-784, Korea Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt ) Fax : 82-54-279-8137 (or +82-54-279-3399) Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e Home Page : http://www.geocities.com/njs_19 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050606/41a45c62/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Jun 6 08:25:10 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 06 Jun 2005 08:25:10 +0200 Subject: [CPMD-list] CPMD 3.9.2 installation problem In-Reply-To: Your message of "Mon, 06 Jun 2005 02:05:20 +0900." <0e1701c569f0$c135e750$447fdf8d@theo68> Message-ID: <200506060625.j566PA720667@yello.theochem.ruhr-uni-bochum.de> hello everybody, please let me use this opportunity to emphasize one important change of the cpmd-v3.9.2 release: the script that used to be named ./Configure has been renamed to ./mkconfig.sh. unfortunately, there still is a script name ./Configure.nocpp, this is _only_ verified for Cray X1 machines, was done by people from cray and even then needs some special treatment. so: unless you really, really know what you are doing, you _have_ to use ./mkconfig.sh now. we are aware that this is quite an unexpected change, but it was required for technical reasons (= a limitation of cvs) in combination with the port of CPMD to MacOS X. BTW: the manual shipped with version 3.9.2 has been updated accordingly, so please always check the latest edition of the manual. best regards, axel kohlmeyer. JS> Hello Ari P Seitsonen, JS> Thanks for the reply. I used ./Configure as in the manual. However when I JS> use ./mkconfig.sh as you have suggested - it compiles successfully. JS> Best wishes from Korea. JS> Jiten -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From cur at zurich.ibm.com Mon Jun 6 08:55:16 2005 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Mon, 6 Jun 2005 08:55:16 +0200 Subject: [CPMD-list] CPMD 2005 Workshop In-Reply-To: <0e1e01c569f1$4caf7850$447fdf8d@theo68> Message-ID: Dear Dr. Jiten Sing, I have just forwarded your inquire to the organizers of the workshop - Dear cpmd users - in case of similar problems - please contact us asap at cpmd at cpmd.org. Best Regards, Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 "Jiten" Sent by: cpmd-list-bounces at cpmd.org 06/05/2005 07:09 PM To cc Subject [CPMD-list] CPMD 2005 Workshop Hello CPMD.org Do anyone tell me whom I should contact for the CPMD 2005 workshop to be help in September. I registered for it - but so far no confirmation mails from the organizers despite the saying that the participants will be intimated before May-15. There is no contact email ID for the organizers as well in the corresponding webpage. Thank you. Sincerely, N. Jiten Singh C/O Prof. Kwang S. Kim Department of Chemistry Pohang University of Science and Technology San 31, Hyojadong, Namgu Pohang 790-784, Korea Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt ) Fax : 82-54-279-8137 (or +82-54-279-3399) Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e Home Page : http://www.geocities.com/njs_19 _______________________________________________ CPMD-list mailing list CPMD-list at cpmd.org http://cpmd.org/mailman/listinfo/cpmd-list -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050606/430196ea/attachment.html From snarooka at yahoo.com Mon Jun 6 11:53:01 2005 From: snarooka at yahoo.com (sanjeev narooka) Date: Mon, 6 Jun 2005 02:53:01 -0700 (PDT) Subject: [CPMD-list] cell parameter for some molecule Message-ID: <20050606095301.47241.qmail@web54304.mail.yahoo.com> Dear cpmd user, could you please tell me how the cell parameter(cell dimension,symmetry,cutoff) was fixed for the molecules like, CH4,C6H6,C2H8,C6H10, given in the cpmd-test directory. we can get the coordinates of atoms in these molecules using some graphical package but how we will set the cell parameter for a single molecules as it is given in cpmd-test directory. thanks sanjeev __________________________________ Do you Yahoo!? Make Yahoo! your home page http://www.yahoo.com/r/hs From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Jun 6 13:21:43 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 6 Jun 2005 13:21:43 +0200 (CEST) Subject: [CPMD-list] cell parameter for some molecule In-Reply-To: <20050606095301.47241.qmail@web54304.mail.yahoo.com> Message-ID: On Mon, 6 Jun 2005, sanjeev narooka wrote: SN> Dear cpmd user, dear sanjeev, SN> could you please tell me how the cell parameter(cell SN> dimension,symmetry,cutoff) was fixed for the SN> molecules like, CH4,C6H6,C2H8,C6H10, given in the SN> cpmd-test directory. we can get the coordinates of SN> atoms in these molecules using some graphical package SN> but how we will set the cell parameter for a single SN> molecules as it is given in cpmd-test directory. well, basically the cell has to be large enough, that the molecules don't interact significantly with their periodic images. so you could just take an orthorhombic cell and make it large enough. for nonpolar molecules, that has to at least accomodate the charge distribution, i.e. you have to add a couple of angstroms. if you have significant coulomb interactions, however, you should use a poisson solver (via setting SYMMETRY to 0) or else the box has to be too large until the interaction with the periodic images become small enough. depending on which poisson solver you use, there are different requirements for the box size. please see section 9.4 'Cell Size for Calculations with SYMMETRY 0' in the cpmd manual for more details on that. regards, axel. SN> thanks SN> sanjeev SN> SN> SN> SN> __________________________________ SN> Do you Yahoo!? SN> Make Yahoo! your home page SN> http://www.yahoo.com/r/hs SN> _______________________________________________ SN> CPMD-list mailing list SN> CPMD-list at cpmd.org SN> http://cpmd.org/mailman/listinfo/cpmd-list SN> SN> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From jiten at postech.ac.kr Mon Jun 6 18:10:01 2005 From: jiten at postech.ac.kr (Jiten) Date: Tue, 7 Jun 2005 01:10:01 +0900 Subject: [CPMD-list] CPMD 3.9.2 compilation on Xeon Linux cluster Message-ID: <0f9d01c56ab2$317a78c0$447fdf8d@theo68> Dear CPMD users, While trying to compile CPMD 3.9.2 on the Xeon Linux cluster - I face the following problem. I used ./mkconfig.sh LINUX_IA64_INTEL-MPI > Makefile mpif90 -c ./timetag.f rm -f cpmd.x if [ "." != "." ]; then ln -s ./cpmd.x cpmd.x; fi -- -- ---- sforce.o setbsstate.o wrccfl.o sysdepend.o -L/opt/intel/mkl/lib/64 -lmkl_itp -lmkl_lapack -lmkl_itp -lPEPCF90 -lm -lpthread /usr/bin/ld: cannot find -lmkl_itp collect2: ld returned 1 exit status link failed. make: *** [cpmd.x] Error 1 Any suggestions will be highly appreciated. With best regards, N. Jiten Singh C/O Prof. Kwang S. Kim Department of Chemistry Pohang University of Science and Technology San 31, Hyojadong, Namgu Pohang 790-784, Korea Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt ) Fax : 82-54-279-8137 (or +82-54-279-3399) Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e Home Page : http://www.geocities.com/njs_19 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050607/abde85ad/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Jun 6 18:44:12 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 6 Jun 2005 18:44:12 +0200 (CEST) Subject: [CPMD-list] CPMD 3.9.2 compilation on Xeon Linux cluster In-Reply-To: <0f9d01c56ab2$317a78c0$447fdf8d@theo68> Message-ID: On Tue, 7 Jun 2005, Jiten wrote: JS> Dear CPMD users, JS> JS> While trying to compile CPMD 3.9.2 on the Xeon Linux cluster - I face JS> the following problem. I used JS> ./mkconfig.sh LINUX_IA64_INTEL-MPI > Makefile JS> jiten, for intel xeon you cannot use an IA64 config but should use a P4 config or in the unlikely case of the machine running in x86_64 mode an AMD64 config. IA64 is for itanium which is a completely different animal (even though it also has the intel compiler and MKL). regards, axel. JS> mpif90 -c ./timetag.f JS> rm -f cpmd.x JS> if [ "." != "." ]; then ln -s ./cpmd.x cpmd.x; fi JS> -- -- JS> ---- JS> sforce.o setbsstate.o wrccfl.o sysdepend.o -L/opt/intel/mkl/lib/64 -lmkl_itp -lmkl_lapack -lmkl_itp -lPEPCF90 -lm -lpthread JS> /usr/bin/ld: cannot find -lmkl_itp JS> collect2: ld returned 1 exit status JS> link failed. JS> make: *** [cpmd.x] Error 1 JS> JS> Any suggestions will be highly appreciated. JS> JS> With best regards, JS> JS> N. Jiten Singh JS> C/O Prof. Kwang S. Kim JS> Department of Chemistry JS> Pohang University of Science and Technology JS> San 31, Hyojadong, Namgu JS> Pohang 790-784, Korea JS> Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt ) JS> Fax : 82-54-279-8137 (or +82-54-279-3399) JS> Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e JS> Home Page : http://www.geocities.com/njs_19 -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From michael at ihpc.a-star.edu.sg Tue Jun 7 11:55:42 2005 From: michael at ihpc.a-star.edu.sg (Michael Sullivan) Date: Tue, 07 Jun 2005 17:55:42 +0800 Subject: [CPMD-list] La Pseudopotential Message-ID: <42A56F1E.7000009@ihpc.a-star.edu.sg> A colleague of mine has this question for the list: I am trying to do some calculations for LaMnO3 with CPMD. But It is difficult to find a set of pseudopotential for this system. Currently, I am using La-MT_HCTH_SEMI.psp, O_MT-GIA_BLYP.psp, and Mn_MT_BLYP.psp for preliminary test. The PP for Mn was created with fhi98pp package. It looks like that I should use BLYP PP for La also since I use BLYP as xc functional. Does anyone have a BLYP PP for La? Or does any one has any suggestions for the PP that I can use? Thank you. Regards Hongmei From chokosabe at yahoo.co.uk Tue Jun 7 14:03:11 2005 From: chokosabe at yahoo.co.uk (Abraham Alaka) Date: Tue, 7 Jun 2005 13:03:11 +0100 (BST) Subject: [CPMD-list] La Pseudopotential In-Reply-To: <42A56F1E.7000009@ihpc.a-star.edu.sg> Message-ID: <20050607120312.77821.qmail@web25704.mail.ukl.yahoo.com> Can I ask: What sort of calculations are you trying to perform? You may just have to generate them yourself and then test them.. The fhi98 package is good really good for testing ghost states but ultimately you'll probably have to do a few cpmd runs with the generated PP and compare with one that you know works... A good starting point are the settings that the 'recognised' PPs were generated under; copy them and modify as you see fit.. There are also a few codes out there for generating PPs and converting them between different formats. You could do a search of the list. I think a few people have talked about this before.... The PWSCF project has a great library of PPs. You can have a look at some of the PPs to get an idea... You could also try a google search or read up on any papers about issues that you may have to consider when generating the PP... Last but not least you could just look up papers where a similar calculation has been done and ask the authors if they still have the PP.... Best of luck and I hope this helps.. A. --- Michael Sullivan wrote: > A colleague of mine has this question for the list: > > I am trying to do some calculations for LaMnO3 with > CPMD. But It is > difficult to find a set of pseudopotential for this > system. Currently, I > am using La-MT_HCTH_SEMI.psp, O_MT-GIA_BLYP.psp, and > Mn_MT_BLYP.psp for > preliminary test. The PP for Mn was created with > fhi98pp package. > > It looks like that I should use BLYP PP for La also > since I use BLYP as > xc functional. > > Does anyone have a BLYP PP for La? Or does any one > has any suggestions > for the PP that I can use? > > Thank you. > > Regards > Hongmei > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > ___________________________________________________________ How much free photo storage do you get? Store your holiday snaps for FREE with Yahoo! Photos http://uk.photos.yahoo.com From shyma at imr.ac.cn Thu Jun 9 08:21:00 2005 From: shyma at imr.ac.cn (=?gb2312?B?wu3J0NLl?=) Date: Thu, 9 Jun 2005 14:21:00 +0800 (CST) Subject: [CPMD-list] Help,some question about cpmd-3.9.2 Message-ID: <42A7DFCC.000056.21890@app-01> Dear Axel and other CPMD users: Recently I completed my small NFS cluster which constist of 4 P4 2.4G PC machines and compilied the new version CPMD 3.9.2. This is my compilation steps: firstly I install the pgi5.2 compiler and then compile lam-7.1.1 with pgf90, lastly I use the configure file PC-PGI-MPI and get the cpmd.x executalbe. There is some questions appearing after some exemple testing with the new cpmd.x. The first question is I find the cpu efficiency is very low if I use the lamboot machicefile like this: "tf0 tf1 tf2 tf3" it's just about 25%. So I assumed I have 4 cpu in per computer and write the lamboot machinefile like this: "tf0 tf0 tf0 tf0 tf1 ....... tf3" in this case, the total cpu efficiency is about 80%. Could anyone tell me if I want to improve the cpu effiency what shout I do? Is there anything wrong in my cluster or my lamboot machinefile? The second question is that I use the cpmd-test input file under the directory of /CPMD-test/metadynamics/ANALYSIS, the resutlt I get about the total energy is -25.80212091 A.U. and the result from the origin test-out is -25.80212047 A.U., does it mean that my compilation is sucessful though there is little difference? The third question is I find I take about 7 hour to complete the above test example with 4 nodes and it's just 1 hour in the cpmd-test. It displays in my outfile is " CPU TIME : 0 HOURS 31 MINUTES 43.19 SECONDS ELAPSED TIME : 7 HOURS 14 MINUTES 10.19 SECONDS " and in the origin test-outfile it shows " CPU TIME : 0 HOURS 42 MINUTES 22.85 SECONDS ELAPSED TIME : 1 HOURS 0 MINUTES 52.24 SECONDS " I don't know how many nodes in the origin cpmd-test computation, but I think I waste much of time on something eles. So how and what should I do if I want to improve my cpmd.x performance? Please help me if you have any advice! The fourth question is that I compiled two different cpmd executable, cpmd1.x (7712K) and cpmd2.x (10148K). I get the cpmd1.x with the default blas/lapck from the linux installation and the cpmd2.x with the "Optimized LAPACK/BLAS/ATLAS Library Binaries - libatlas_p4.a " from Axel web. I find the cpmd1.x and cpmd2.x have about the same computation time in the above example testing. Does it mean there is something wrong in my compilation? The following is my Makefile, please check and correct it if anyone have good advice to improve its performance: #---------------------------------------------------------------------------- # Makefile for cpmd.x (plane wave electronic calculation) # Configuration: PC-PGI-MPI # Creation of Makefile: 6 7 2005 # on Linux tf3 2.4.20-8 #1 Thu Mar 13 17:54:28 EST 2003 i686 i686 i386 GNU/Linux # Author: shyma #---------------------------------------------------------------------------- # SHELL = /bin/sh # #--------------- Default Configuration for PC-PGI-MPI --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -Mr8 -pc=64 -tp p7 LFLAGS = -L. -latlas $(QMMM_LIBS) CFLAGS = CPP = /lib/cpp -P -C -traditional CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT \ -DPARALLEL -DMYRINET -D__pgf90 NOOPT_FLAG = CC = mpicc -O3 -Wall FC = mpif77 -c -fastsse LD = mpif77 -fastsse AR = ar #---------------------------------------------------------------------------- #---------------------------------------------------------------------------- # Personal Configuration #---------------------------------------------------------------------------- SRC = /home/shyma/CPMD/SOURCE FC = mpif77 -c -fastsse -I. -I$(SRC) #---------------------------------------------------------------------------- # End of Personal Configuration #---------------------------------------------------------------------------- CFGDEST = ../cpmd-pc-pgi-mpi CFGMACH = PC-PGI-MPI Thanks in acvance! Best wishes! shyma -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050609/fb104fa6/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Jun 9 10:51:48 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 9 Jun 2005 10:51:48 +0200 (CEST) Subject: [CPMD-list] Help,some question about cpmd-3.9.2 In-Reply-To: <42A7DFCC.000056.21890@app-01> Message-ID: On Thu, 9 Jun 2005, [gb2312] ?????? wrote: > Dear Axel and other CPMD users: > Recently I completed my small NFS cluster which constist of 4 P4 > 2.4G PC machines and compilied the new version CPMD 3.9.2. This is my are those single or dual processor machines? what kind of interconnect (network cards/switch/hub) do you have? > compilation steps: firstly I install the pgi5.2 compiler and then > compile lam-7.1.1 with pgf90, lastly I use the configure file PC-PGI-MPI > and get the cpmd.x executalbe. There is some questions appearing after > some exemple testing with the new cpmd.x. > The first question is I find the cpu efficiency is very low if I use > the lamboot machicefile like this: > "tf0 > tf1 > tf2 > tf3" > it's just about 25%. So I assumed I have 4 cpu in per computer and write > the lamboot machinefile like this: how do you determine the 25%? top is a bad indicator. if your mpi library does call sched_yield() the %CPU value in top is misleading (and lam does just that so that other processes can use the remaining cpu power machine! MPICH does busy looping, i.e. wastes the remaining cpu time). please compare ELAPSED TIME and CPU TIME at the end of a cpmd job to a serial job. you probably have a very slow network and CPMD does have to wait a lot. please do a 'cat /proc/cpuinfo' to see how many processors per node you really have. > "tf0 > tf0 > tf0 > tf0 > tf1 > ....... > tf3" > in this case, the total cpu efficiency is about 80%. Could anyone tell > me if I want to improve the cpu effiency what shout I do? Is there > anything wrong in my cluster or my lamboot machinefile? to be able to make any recommendation, we need to know more details about your hardware. > The second question is that I use the cpmd-test input file under the > directory of /CPMD-test/metadynamics/ANALYSIS, the resutlt I get about > the total energy is -25.80212091 A.U. and the result from the origin > test-out is -25.80212047 A.U., does it mean that my compilation is > sucessful though there is little difference? when you run in parallel (or using different LAPACK/FFT libraries or compiliers) there are small differences. you always have to compare the difference to the wavefunction convergence threshold. especially for isolated systems, you have the largest chance of getting differences in the total energies due to the large amount of noise in the vacuum area. when running with a different numbers of nodes (or serially) the electron density is scattered across the mpi-nodes and the energies are summed up per mpi-node and then globally. this will always give small differences due to the limited numerical accuracy in floating point calculations. > The third question is I find I take about 7 hour to complete the above test example with 4 nodes and it's just 1 hour in the cpmd-test. It displays in my outfile is > > " CPU TIME : 0 HOURS 31 MINUTES 43.19 SECONDS > ELAPSED TIME : 7 HOURS 14 MINUTES 10.19 SECONDS with four copies per node you spend about 31.75*4 minutes = 127 minutes cpu time per node, yet the whole job takes 434 minute. therefore you still have a 30% 'efficiency'. without knowing any details about the hardware, i would suspect, that you have a band or not sufficient interconnect. please try a very small example (e.g. one of the tutorial examples from my home page and test a series with 'mpirun -np 1 cpmd.x', 'mpirun -np 2 cpmd.x', 'mpirun -np 3 cpmd.x', and 'mpirun -np 4 cpmd.x' to see when and where your network 'shuts down'. > " > and in the origin test-outfile it shows > > " CPU TIME : 0 HOURS 42 MINUTES 22.85 SECONDS > ELAPSED TIME : 1 HOURS 0 MINUTES 52.24 SECONDS > " > I don't know how many nodes in the origin cpmd-test computation, but I you can easily see from the output file. there is a block bracketed with PARAPARAPARAPARA that tells you how the job is distributed across the MPI nodes. > think I waste much of time on something eles. So how and what should I > do if I want to improve my cpmd.x performance? Please help me if you > have any advice! > The fourth question is that I compiled two different cpmd > executable, cpmd1.x (7712K) and cpmd2.x (10148K). I get the cpmd1.x with > the default blas/lapck from the linux installation and the cpmd2.x with > the "Optimized LAPACK/BLAS/ATLAS Library Binaries - libatlas_p4.a " from > Axel web. I find the cpmd1.x and cpmd2.x have about the same computation > time in the above example testing. Does it mean there is something wrong > in my compilation? The following is my Makefile, please check and no your code is waiting so much for the network, that the speed of blas lapack does not matter. regards, axel. > correct it if anyone have good advice to improve its performance: -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From g0306324 at nus.edu.sg Thu Jun 9 12:56:33 2005 From: g0306324 at nus.edu.sg (Dai Ling) Date: Thu, 9 Jun 2005 18:56:33 +0800 Subject: FW: [CPMD-list] La Pseudopotential Message-ID: <396AEE87751E5A498D2F422E3A9FF68BCC1F73@MBOX23.stu.nus.edu.sg> Dear Abraham, Thanks for you reply. I am trying to take a look of oxygen ion diffusion inside of LaMnO3 bulk. For the PP you mentioned in PWSCF library, I tried to download and run it. However, it looks like the format is not recognized by CPMD. I did a very simple test for O only, the input and output are as following: &CPMD OPTIMIZE GEOMETRY &END &SYSTEM SYMMETRY 2 CELL ABSOLUTE DEGREE 3.88 3.88 3.88 90 90 90 CUTOFF 60 DUAL 4 TESR 2 2 2 ANGSTROM SCALED &END &ATOMS *O_PBE_VAN VANDERBILT UPF LMAX=P 1 0.5 0.5 0.5 &END &DFT FUNCTIONAL PBE &END ------------------------------------------------------------------------------------ Job Name : Super222 Job ID : 5105.store001 Submitted by user: cc0504 Date: Thu Jun 9 18:41:16 SGT 2005 ------------------------------------------------------------------- PROGRAM CPMD STARTED AT: Thu Jun 9 18:41:16 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** May 17 2005 -- 10:16:41 *** THE INPUT FILE IS: /home1/mic/cc0504/paul/test1_inp THIS JOB RUNS ON: opto007 THE CURRENT DIRECTORY IS: /home1/mic/cc0504/paul THE TEMPORARY DIRECTORY IS: /home1/mic/cc0504/paul THE PROCESS ID IS: 25546 OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-08 EXCHANGE ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] CORRELATION ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 2680/ 62108 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O -3.666068 3.666068 3.666068 3 **************************************************************** NUMBER OF STATES: 3 NUMBER OF ELECTRONS: 6.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ O_PBE_VAN ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Generated using Vanderbilt code, version 7 3 4 Author: Bernd Meyer Generation date: 10 2 2003 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calc 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E 2S 2 0 2.00 10.00000000000 1.10000000000 -1.757645 2P 2 1 4.00 10.00000000000 1.10000000000 -0.664245 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 15.9994 1.2000 NO UPF NC * **************************************************************** p0_25546: p4_error: : 1 Abraham Alaka wrote: > Can I ask: > > What sort of calculations are you trying to perform? > > You may just have to generate them yourself and then > test them.. > > The fhi98 package is good really good for testing > ghost states but ultimately you'll probably have to do > a few cpmd runs with the generated PP and compare with > one that you know works... > > A good starting point are the settings that the > 'recognised' PPs were generated under; copy them and > modify as you see fit.. > > There are also a few codes out there for generating > PPs and converting them between different formats. You > could do a search of the list. I think a few people > have talked about this before.... > > The PWSCF project has a great library of PPs. You can > have a look at some of the PPs to get an idea... > > You could also try a google search or read up on any > papers about issues that you may have to consider when > generating the PP... > > Last but not least you could just look up papers where > a similar calculation has been done and ask the > authors > if they still have the PP.... > > Best of luck and I hope this helps.. > > A. > --- Michael Sullivan > wrote: > >> A colleague of mine has this question for the list: >> >> I am trying to do some calculations for LaMnO3 with >> CPMD. But It is >> difficult to find a set of pseudopotential for this >> system. Currently, I >> am using La-MT_HCTH_SEMI.psp, O_MT-GIA_BLYP.psp, and >> Mn_MT_BLYP.psp for >> preliminary test. The PP for Mn was created with >> fhi98pp package. >> >> It looks like that I should use BLYP PP for La also >> since I use BLYP as >> xc functional. >> >> Does anyone have a BLYP PP for La? Or does any one >> has any suggestions >> for the PP that I can use? >> >> Thank you. >> >> Regards >> Hongmei >> >> _______________________________________________ >> CPMD-list mailing list >> CPMD-list at cpmd.org >> http://cpmd.org/mailman/listinfo/cpmd-list >> > > > > > ___________________________________________________________ > How much free photo storage do you get? Store your holiday > snaps for FREE with Yahoo! Photos http://uk.photos.yahoo.com > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Jun 9 14:08:31 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 9 Jun 2005 14:08:31 +0200 (CEST) Subject: FW: [CPMD-list] La Pseudopotential In-Reply-To: <396AEE87751E5A498D2F422E3A9FF68BCC1F73@MBOX23.stu.nus.edu.sg> Message-ID: On Thu, 9 Jun 2005, Dai Ling wrote: dear dai ling, support for pseudopotentials in UPF format in CPMD is limited to norm-conserving numerical pseudopotentials without NLCC. so the ultra-soft pp you have been using will not work. however, binary or formatted uspps - as generated with the vanderbilt code - can be read in directly. so if using ultra-soft pseudopotentials is an option for you (i.e. you just need to do plain MD), i can provide you with a set of potentials for La, Mn, and O for whatever functional that is supported by the uspp code. since the plane wave cutoff requirements are substantially lower than with corresponding semi-core norm-conserving pseudopotentials, you'd be able to run a pretty large system or a significantly longer trajectory. there is a catch: with the exception of the oxygen pseudopotential, those potentials have not been thoroughly tested, so you'd have to confirm their applicability first. best regards, axel. DL> Dear Abraham, DL> DL> Thanks for you reply. I am trying to take a look of oxygen ion diffusion DL> inside of LaMnO3 bulk. DL> For the PP you mentioned in PWSCF library, I tried to download and run DL> it. However, it looks like the format is not recognized by CPMD. I did a DL> very simple test for O only, the input and output are as following: -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Jun 9 16:01:58 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 09 Jun 2005 16:01:58 +0200 Subject: FW: [CPMD-list] La Pseudopotential In-Reply-To: Your message of "Thu, 09 Jun 2005 10:19:22 -0300." <42A841DA.6090009@yahoo.com.ar> Message-ID: <200506091401.j59E1w131768@yello.theochem.ruhr-uni-bochum.de> >>> "RD" == Reinaldo Pis Diez writes: RD> Axel Kohlmeyer wrote: >> >> support for pseudopotentials in UPF format in CPMD is limited >> to norm-conserving numerical pseudopotentials without NLCC. >> so the ultra-soft pp you have been using will not work. >> RD> Dear Axel and cpmd list, RD> I understand that only some preliminary test on known molecules RD> could provide an answer, but, is it safe to use psp without non linear RD> core corrections for d and f metals? dear reinaldo, please note, that i was only referring to pseudpotentials in the UPF format, as it is used, e.g., by PWScf. if you use pseudopotentials in the native CPMD format, or vanderbilt uspps in binary or formatted form, you can certainly have and use NLCC with CPMD. whether you actually _need_ NLCC depends very much on the element, and it usually does not hurt, you just have the extra effort. so i agree, it is safer. regards, axel. RD> Regards, RD> Reinaldo RD> ___________________________________________________________ RD> 1GB gratis, Antivirus y Antispam RD> Correo Yahoo!, el mejor correo web del mundo RD> http://correo.yahoo.com.ar -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From eneritz.muguruza at kcl.ac.uk Fri Jun 10 10:57:43 2005 From: eneritz.muguruza at kcl.ac.uk (Eneritz Muguruza gonzalez) Date: 10 Jun 2005 09:57:43 +0100 Subject: [CPMD-list] problems with TDDFT geometry optimizatioin Message-ID: <1118393863.30278.3.camel@phippc33> CPMD users, I am doing TDDFT torsion constraint geometry optimization calculations for an isolated molecule. I am calculating the relaxed structures within an excited state at several torsional angles. For the angles 180, 135, 45 and 0 everything goes more or less well, but for the twisted tau=90 structure the geometry optimization crashes. At the beginning of the geometry optimization the forces and energies go down well, but at a certain step the energy drops drastically (to a value similar to the one in the ground state) while the forces increase very much (1 order of magnitude). Looking at the output file, at this point the 2nd order perturbation energy goes to 0. Does anybody know why this is happening? Is there some problem with the code? How can it be solved? I would really appreciate if somebody could give me a hint. Thanks! Eneritz I attach the output file so you can have a look. -------------- next part -------------- Taking nodenames from "/home/emg/pyp/tddft/neutral/geo/leo-code/90/new/diis/new-restart/gdiis10/3211.node00.conf", number of nodes specified by -np /opt/scali/bin/mpimon -stdin all /home/emg/cpmd/cpmd-leo-may04/cpmd.x input-90-geo1 -- node07 1 node07 1 node06 1 node06 1 node05 1 node05 1 node04 1 node04 1 PROGRAM CPMD STARTED AT: Sat Jun 4 19:51:09 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.8.0 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Jul 23 2004 -- 14:58:13 *** THE INPUT FILE IS: input-90-geo1 THIS JOB RUNS ON: node07 THE CURRENT DIRECTORY IS: /home/emg/pyp/tddft/neutral/geo/leo-code/90/new/diis/new-restart/gdiis10 THE TEMPORARY DIRECTORY IS: /home/emg/pyp/tddft/neutral/geo/leo-code/90/new/diis/new-restart/gdiis10 THE PROCESS ID IS: 7869 ****************************************************************************** ** INPUT FILE ** ****************************************************************************** ** &CPMD ** ** OPTIMIZE GEOMETRY ** ** TDDFT ** ** HESSIAN UNIT ** ** RESTART WAVEFUNCTION COORDINATES LINRES ** ** ISOLATED MOLECULE ** ** MAXSTEP ** ** 999999 ** ** MIRROR ** ** &END ** ** LANCZOS DIAGONALIZATION ** ** LANCZOS PARAMETER ** ** 3000 8 0 1E-6 ** ** ** ** &TDDFT ** ** STATES SINGLET ** ** 6 ** ** TAMM-DANCOFF ** ** DAVIDSON PARAMETER ** ** 200 1.D-7 60 ** ** ZMATRIX PARAMETER ** ** 100 1.D-7 ** ** DAVIDSON RDIIS ** ** 40 3 1.D-2 ** ** FORCE STATE ** ** 2 ** ** &END ** ** ** ** ** ** &SYSTEM ** ** POISSON TUCKERMAN ** ** SYMMETRY ** ** 0 ** ** CELL ** ** 34 .735294117 .735294117 0.0 0.0 0.0 ** ** CUTOFF ** ** 70.0 ** ** &END ** ** ** ** &ATOMS ** ** *C_MT_PBE KLEINMAN-BYLANDER ** ** LMAX=P ** ** 9 ** ** 11.516455566609 10.786105283690 10.816930381024 ** ** 12.503114313079 13.180405828333 11.799171158217 ** ** 14.222045634112 13.450809684322 13.730367925338 ** ** 16.952820994945 13.528675023889 13.646119818235 ** ** 18.343436662000 13.437829971349 15.923726435144 ** ** 20.965115374910 13.387182925575 15.925086869077 ** ** 22.281313212840 13.468570697148 13.624520837997 ** ** 20.945375365200 13.566511372232 11.332723109631 ** ** 18.331059633422 13.617651856080 11.354164069117 ** ** ** ** *O_MT_PBE KLEINMAN-BYLANDER ** ** LMAX=P ** ** 3 ** ** 24.863688469267 13.425789553608 13.479874907317 ** ** 11.652473997003 8.680589138467 11.780087050494 ** ** 10.507409203062 11.110228807368 8.431618816234 ** ** ** ** *H_MT_PBE KLEINMAN-BYLANDER ** ** LMAX=S ** ** 8 ** ** 13.004855316169 14.318146534685 10.118350275239 ** ** 13.613276311882 12.560660689675 15.521727152050 ** ** 17.317417945850 13.379537971112 17.716391508733 ** ** 22.003426886039 13.274476934767 17.711675331694 ** ** 22.003214912163 13.573441404027 9.560080274100 ** ** 17.303867659829 13.652286197597 9.564149442957 ** ** 10.030727736347 9.382274323344 7.909512197470 ** ** 25.553725417970 13.314238314750 15.200070385853 ** ** CONSTRAINTS ** ** FIX STRUCTURE ** ** 1 ** ** TORSION 4 3 2 1 90 ** ** END CONSTRAINTS ** ** ** ** &END ** ** ** ** &DFT ** ** NEWCODE ** ** FUNCTIONAL PBE ** ** GC-CUTOFF ** ** 1.0E-06 ** ** &END ** ****************************************************************************** ****************************************************************************** OPTIMIZATION OF IONIC POSITIONS LINEAR RESPONSE TO TIME-DEPENDENT DFT PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH OLD LINEAR RESPONSE VECTORS GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 999999 STEPS PRINT INTERMEDIATE RESULTS EVERY 1000000 STEPS STORE INTERMEDIATE RESULTS EVERY 1000000 STEPS STORE INTERMEDIATE RESULTS EVERY ****** SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING AN ISOLATED MOLECULE FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 INITIAL HESSIAN IS UNIT MATRIX SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-06 EXCHANGE ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] CORRELATION ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 2992 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 C 11.650399 10.748936 10.754233 3 2 C 12.637058 13.143236 11.736473 3 3 C 14.355989 13.413640 13.667670 3 4 C 17.086765 13.491505 13.583422 3 5 C 18.477380 13.400660 15.861029 3 6 C 21.099059 13.350013 15.862389 3 7 C 22.415257 13.431401 13.561823 3 8 C 21.079319 13.529342 11.270025 3 9 C 18.465003 13.580482 11.291466 3 10 O 24.997632 13.388620 13.417177 3 11 O 11.786418 8.643419 11.717389 3 12 O 10.641353 11.073059 8.368921 3 13 H 13.138799 14.280977 10.055653 3 14 H 13.747220 12.523491 15.459029 3 15 H 17.451362 13.342368 17.653694 3 16 H 22.137370 13.237307 17.648978 3 17 H 22.137158 13.536272 9.497383 3 18 H 17.437811 13.615117 9.501452 3 19 H 10.164671 9.345105 7.846814 3 20 H 25.687669 13.277069 15.137373 3 **************************************************************** NUMBER OF STATES: 31 NUMBER OF ELECTRONS: 62.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 ============================================================ | Pseudopotential Report Mon Sep 17 12:03:11 2001 | ------------------------------------------------------------ | Atomic Symbol : C | | Atomic Number : 6 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : 0.6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : Perdew-Burke-Ernzerhof | | Correlation GC : Perdew-Burke-Ernzerhof | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 2.0000 | | Full Potential Total Energy -37.748221 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.2300 -0.50506 | | 2 P 1.2300 -0.19451 | | 3 D 1.2300 -0.19451 | | Number of Mesh Points : 615 | | Pseudoatom Total Energy -5.361882 | ============================================================ ============================================================ | Pseudopotential Report Tue Nov 12 09:58:06 1996 | ------------------------------------------------------------ | Atomic Symbol : O | | Atomic Number : 8 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : Perdew-Burke-Ernzerhof | | Correlation GC : Perdew-Burke-Ernzerhof | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 4.0000 | | Full Potential Total Energy -74.943856 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.0500 -.87882 | | 2 P 1.0500 -.33215 | | 3 D 1.0500 -.33215 | | Number of Mesh Points : 631 | | Pseudoatom Total Energy -15.773631 | ============================================================ ============================================================ | Pseudopotential Report Mon Jun 3 16:31:29 2002 | | Martins-Trouiller Type | ------------------------------------------------------------ | Atomic Symbol : H | | Atomic Number : 1 | | Valence Charge : 1 | | Number of valence states : 1 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : Perdew-Burke-Ernzerhof | | Correlation GC : Perdew-Burke-Ernzerhof | | n l Rc occ energy | | 1 S .500 1.0000 -.23879 | | Radial Functions Stored on Logarithmic Grids | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * C 12.0112 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * * H 1.0080 1.2000 NO S LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 13148 105025 24 437 1741 4 1 1 13143 105107 24 438 1742 4 1 2 13141 105109 24 438 1742 4 1 3 13137 105112 24 438 1740 3 1 4 13133 105118 24 438 1740 4 1 5 13134 105106 24 436 1740 4 1 6 13136 105108 24 436 1740 4 1 7 13130 105108 24 436 1740 4 1 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 13872 kBYTES *** *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 17892 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: ORTHORHOMBIC LATTICE CONSTANT(a.u.): 34.00000 CELL DIMENSION: 34.0000 0.7353 0.7353 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 21249.99996 LATTICE VECTOR A1(BOHR): 34.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 25.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 25.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0294 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0400 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0400 REAL SPACE MESH: 192 144 144 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 105102 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 840793 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 24564 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 39640 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 43312 kBYTES *** GENERATE ATOMIC BASIS SET C SLATER ORBITALS 2S ALPHA= 1.6083 OCCUPATION= 2.00 2P ALPHA= 1.5679 OCCUPATION= 2.00 O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 6.09 SECONDS *********************** LINEAR RESPONSE ************************ Step size for numeric dmu/dn : 0.500E-02 Number of calculations for dmu/dn : 2 Maximum number of optimisation steps: 1000 Threshold for Hessian (Preconditioner) 0.5000 Optimizer for LR equations AUTOMATIC Switch from PCG to ODIIS at 0.1000E-01 Step length 0.1000 Convergence criteria 0.1000E-04 **************************************************************** *************************** TDDFT **************************** Step size for numeric dmu/dn : 0.500E-02 Number of calculations for dmu/dn : 2 Tamm-Dancoff Approximation Diagonalization Method DAVIDSON Max. number of iterations 200 Convergence criteria 0.100E-06 Max. size of Davidson matrix 60 Number of Singlet States 6 Forces calculated for state 2 **************************************************************** *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 44016 kBYTES *** RV30! NUMBER OF STATES HAS CHANGED 37 31 RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 88960 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 C 11.650399 10.748936 10.754233 2 C 12.637058 13.143236 11.736473 3 C 14.355989 13.413640 13.667670 4 C 17.086765 13.491505 13.583422 5 C 18.477380 13.400660 15.861029 6 C 21.099059 13.350013 15.862389 7 C 22.415257 13.431401 13.561823 8 C 21.079319 13.529342 11.270025 9 C 18.465003 13.580482 11.291466 10 O 24.997632 13.388620 13.417177 11 O 11.786418 8.643419 11.717389 12 O 10.641353 11.073059 8.368921 13 H 13.138799 14.280977 10.055653 14 H 13.747220 12.523491 15.459029 15 H 17.451362 13.342368 17.653694 16 H 22.137370 13.237307 17.648978 17 H 22.137158 13.536272 9.497383 18 H 17.437811 13.615117 9.501452 19 H 10.164671 9.345105 7.846814 20 H 25.687669 13.277069 15.137373 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 53 <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 4 3 2 1 89.28463 -7.153682E-01 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 C 11.650399 10.748936 10.754233 2 C 12.637058 13.143236 11.736473 3 C 14.355989 13.413640 13.667670 4 C 17.086765 13.491505 13.583422 5 C 18.477380 13.400660 15.861029 6 C 21.099059 13.350013 15.862389 7 C 22.415257 13.431401 13.561823 8 C 21.079319 13.529342 11.270025 9 C 18.465003 13.580482 11.291466 10 O 24.997632 13.388620 13.417177 11 O 11.786418 8.643419 11.717389 12 O 10.641353 11.073059 8.368921 13 H 13.138799 14.280977 10.055653 14 H 13.747220 12.523491 15.459029 15 H 17.451362 13.342368 17.653694 16 H 22.137370 13.237307 17.648978 17 H 22.137158 13.536272 9.497383 18 H 17.437811 13.615117 9.501452 19 H 10.164671 9.345105 7.846814 20 H 25.687669 13.277069 15.137373 **************************************************************** CPU TIME FOR INITIALIZATION 8.95 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 7.311E-06 3.943E-07 -103.776783 -1.038E+02 15.76 2 1.429E-05 2.109E-07 -103.776783 -6.061E-08 17.46 ================================================================ == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == ================================================================ ITER STATES SUBSPACE RESIDUAL TCPU 1 0 6 0.12160343E-01 180.59 2 0 12 0.26033467E-02 182.33 3 0 18 0.13196001E-02 184.22 4 0 24 0.94009742E-03 186.90 5 0 30 0.39802839E-03 191.23 6 0 36 0.13287981E-03 193.63 7 0 42 0.12365406E-03 196.76 8 0 48 0.18409967E-03 201.28 9 0 54 0.27412842E-03 205.34 10 0 60 0.29746344E-03 209.65 11 0 12 0.11012926E-03 182.79 12 0 18 0.61963173E-04 185.33 13 0 24 0.35428662E-04 187.54 14 1 30 0.21221227E-04 190.05 15 2 35 0.15202615E-04 161.27 16 3 39 0.10828262E-04 133.16 17 3 42 0.10793059E-04 102.21 18 3 45 0.13904076E-04 104.94 19 3 48 0.17044939E-04 106.63 20 3 51 0.17683925E-04 107.88 21 3 54 0.15481433E-04 110.37 22 3 57 0.95283782E-05 111.40 23 4 60 0.64376744E-05 121.48 24 4 8 0.31966142E-05 60.83 25 4 10 0.19292484E-05 59.93 26 4 12 0.11447011E-05 61.22 27 5 14 0.68325228E-06 61.98 28 6 15 0.33823255E-07 31.73 CALCULATION OF TDDFT FORCES CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.69 SECONDS NFI GEMAX CNORM ETOT(2) DETOT TCPU 1 0.005235 0.000180 -0.05468396 0.000 31.040 2 0.002947 0.000066 -0.07050880 -0.1582E-01 31.030 3 0.002179 0.000054 -0.07483662 -0.4328E-02 31.150 4 0.001356 0.000048 -0.07961625 -0.4780E-02 31.260 5 0.000891 0.000039 -0.08384163 -0.4225E-02 31.440 6 0.000573 0.000029 -0.08702725 -0.3186E-02 31.590 7 0.000406 0.000019 -0.08884610 -0.1819E-02 31.750 8 0.000295 0.000012 -0.08971217 -0.8661E-03 31.840 9 0.000207 0.000008 -0.09004412 -0.3319E-03 31.980 10 0.000138 0.000006 -0.09018884 -0.1447E-03 32.130 11 0.000089 0.000004 -0.09026089 -0.7204E-04 31.240 12 0.000060 0.000002 -0.09029047 -0.2958E-04 32.060 13 0.000043 0.000002 -0.09030121 -0.1074E-04 32.060 14 0.000024 0.000001 -0.09030523 -0.4020E-05 32.050 15 0.000015 0.000001 -0.09030695 -0.1722E-05 32.050 16 0.000010 0.000000 -0.09030774 -0.7894E-06 29.800 ======== 2nd Order Perturbation Energy -0.09030774 ========= ======== Equad(2) Hartree 0.01946088 ========= ======== Equad(2) XC -0.00267736 ========= ======== Equad(2) (H-e) 0.02259456 ========= ======== Elin(2) -0.07877570 ========= ======== Eind(2) -0.05091012 ========= TIME FOR TDDFT FORCE CALCULATION [s] 603.350 DENSITY WRITTEN TO FILE ./DENSITY_ES RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 C 11.6504 10.7489 10.7542 0.248E-02 -0.109E-01 -0.460E-02 2 C 12.6371 13.1432 11.7365 -0.311E-01 -0.350E-02 0.388E-01 3 C 14.3560 13.4136 13.6677 0.269E-01 0.219E-01 -0.295E-01 4 C 17.0868 13.4915 13.5834 -0.161E-01 -0.171E-01 0.118E-02 5 C 18.4774 13.4007 15.8610 0.129E-02 0.329E-02 -0.878E-03 6 C 21.0991 13.3500 15.8624 -0.294E-03 -0.721E-03 -0.430E-02 7 C 22.4153 13.4314 13.5618 -0.927E-03 0.290E-02 0.580E-02 8 C 21.0793 13.5293 11.2700 -0.706E-02 -0.412E-03 0.131E-03 9 C 18.4650 13.5805 11.2915 0.634E-02 0.490E-02 0.558E-02 10 O 24.9976 13.3886 13.4172 0.102E-02 -0.527E-03 -0.247E-03 11 O 11.7864 8.6434 11.7174 0.204E-02 0.120E-01 -0.949E-02 12 O 10.6414 11.0731 8.3689 0.400E-02 0.151E-02 0.172E-02 13 H 13.1388 14.2810 10.0557 0.918E-02 -0.987E-02 0.181E-03 14 H 13.7472 12.5235 15.4590 0.308E-03 -0.776E-03 -0.400E-02 15 H 17.4514 13.3424 17.6537 0.339E-03 0.320E-03 -0.376E-03 16 H 22.1374 13.2373 17.6490 -0.258E-03 -0.838E-03 -0.238E-03 17 H 22.1372 13.5363 9.4974 -0.223E-03 -0.267E-02 0.107E-03 18 H 17.4378 13.6151 9.5015 0.207E-02 0.569E-03 0.910E-03 19 H 10.1647 9.3451 7.8468 0.874E-03 0.116E-03 0.624E-03 20 H 25.6877 13.2771 15.1374 -0.976E-03 -0.138E-03 -0.165E-02 **************************************************************** *** TOTAL STEP NR. 2 GEOMETRY STEP NR. 1 *** *** GNMAX= 7.104666E-02 ETOT= -103.652308 *** *** GNORM= 1.943851E-02 DETOT= 0.000E+00 *** *** CNSTR= 4.880699E-02 TCPU= 4905.42 *** <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 4 3 2 1 89.28463 -7.153682E-01 **************************************************************** 1 1.995E-03 3.010E-04 -103.755730 2.105E-02 16.85 2 7.237E-04 1.017E-04 -103.778403 -2.267E-02 16.94 3 6.245E-04 4.451E-05 -103.780175 -1.773E-03 17.05 4 5.168E-04 1.943E-05 -103.780599 -4.233E-04 17.19 5 3.306E-04 8.903E-06 -103.780712 -1.131E-04 17.31 6 1.349E-04 5.614E-06 -103.780748 -3.642E-05 17.51 7 8.658E-05 4.053E-06 -103.780766 -1.756E-05 17.67 8 6.776E-05 2.654E-06 -103.780777 -1.149E-05 17.84 9 4.926E-05 1.815E-06 -103.780783 -5.439E-06 16.98 10 3.723E-05 1.351E-06 -103.780786 -2.877E-06 18.13 11 3.062E-05 1.046E-06 -103.780787 -1.936E-06 18.09 12 2.695E-05 7.961E-07 -103.780789 -1.254E-06 18.11 13 2.140E-05 6.205E-07 -103.780790 -8.713E-07 18.58 14 1.694E-05 4.905E-07 -103.780790 -5.315E-07 18.53 15 1.442E-05 3.750E-07 -103.780790 -3.441E-07 18.57 16 1.044E-05 2.850E-07 -103.780791 -1.969E-07 18.59 17 7.003E-06 2.220E-07 -103.780791 -1.025E-07 18.61 ================================================================ == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == ================================================================ ITER STATES SUBSPACE RESIDUAL TCPU 1 0 6 0.61855159E-01 180.17 2 0 12 0.18654326E-01 182.03 3 0 18 0.14070947E-01 185.31 4 0 24 0.15805698E-01 187.47 5 0 30 0.11460779E-01 190.02 6 0 36 0.65209569E-02 194.09 7 0 42 0.41167525E-02 197.57 8 0 48 0.28131464E-02 199.79 9 0 54 0.15046933E-02 205.33 10 0 60 0.10325976E-02 210.62 11 0 12 0.49725899E-03 182.79 12 0 18 0.32322861E-03 183.92 13 0 24 0.17202439E-03 186.87 14 0 30 0.10020281E-03 190.46 15 1 36 0.76762782E-04 193.75 16 1 41 0.73018935E-04 164.40 17 1 46 0.75326668E-04 167.83 18 1 51 0.72985291E-04 172.04 19 1 56 0.64309087E-04 174.12 20 1 60 0.32107812E-04 150.97 21 3 11 0.21806121E-04 151.90 22 3 14 0.15162291E-04 92.05 23 3 17 0.11221452E-04 92.87 24 3 20 0.77928215E-05 94.30 25 3 23 0.58479337E-05 94.86 26 3 26 0.37866923E-05 96.26 27 4 29 0.25144504E-05 97.10 28 4 31 0.17240118E-05 66.94 29 4 33 0.15106159E-05 66.81 30 4 35 0.14101091E-05 68.45 31 4 37 0.15457747E-05 69.28 32 4 39 0.17121339E-05 69.78 33 4 41 0.18967175E-05 71.35 34 4 43 0.18784465E-05 72.33 35 4 45 0.14330958E-05 72.91 36 4 47 0.77835031E-06 74.21 37 4 49 0.66184749E-06 75.45 38 4 51 0.50486178E-06 76.56 39 4 53 0.37784034E-06 77.56 40 4 55 0.15509136E-06 78.02 41 5 57 0.12467853E-06 79.79 42 6 58 0.77864705E-07 48.05 CALCULATION OF TDDFT FORCES CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.82 SECONDS NFI GEMAX CNORM ETOT(2) DETOT TCPU 1 0.005471 0.000188 -0.05914258 0.000 30.910 2 0.003042 0.000070 -0.07718000 -0.1804E-01 31.000 3 0.002262 0.000057 -0.08201772 -0.4838E-02 31.170 4 0.001437 0.000051 -0.08730019 -0.5282E-02 31.250 5 0.000942 0.000041 -0.09197207 -0.4672E-02 31.430 6 0.000607 0.000031 -0.09560650 -0.3634E-02 31.540 7 0.000462 0.000020 -0.09771662 -0.2110E-02 31.730 8 0.000331 0.000013 -0.09871243 -0.9958E-03 31.820 9 0.000243 0.000009 -0.09909040 -0.3780E-03 31.939 10 0.000151 0.000006 -0.09925633 -0.1659E-03 32.100 11 0.000097 0.000004 -0.09933847 -0.8213E-04 32.101 12 0.000059 0.000003 -0.09937346 -0.3499E-04 32.120 13 0.000040 0.000002 -0.09938623 -0.1278E-04 32.140 14 0.000033 0.000001 -0.09939090 -0.4666E-05 31.180 15 0.000020 0.000001 -0.09939289 -0.1987E-05 32.150 16 0.000011 0.000000 -0.09939375 -0.8660E-06 32.040 17 0.000007 0.000000 -0.09939422 -0.4674E-06 29.780 ======== 2nd Order Perturbation Energy -0.09939422 ========= ======== Equad(2) Hartree 0.02272447 ========= ======== Equad(2) XC -0.00285876 ========= ======== Equad(2) (H-e) 0.02469979 ========= ======== Elin(2) -0.08914098 ========= ======== Eind(2) -0.05481874 ========= TIME FOR TDDFT FORCE CALCULATION [s] 635.810 DENSITY WRITTEN TO FILE ./DENSITY_ES RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 C 11.6406 10.7539 10.7639 0.877E-03 -0.577E-02 -0.222E-02 2 C 12.6640 13.1523 11.7068 -0.270E-01 0.711E-02 0.233E-01 3 C 14.3399 13.3841 13.6872 0.189E-01 0.114E-01 -0.156E-01 4 C 17.0931 13.5110 13.5816 -0.979E-02 -0.141E-01 -0.110E-02 5 C 18.4768 13.3993 15.8614 0.194E-03 0.234E-02 -0.321E-03 6 C 21.0992 13.3503 15.8642 -0.429E-03 -0.528E-03 -0.302E-02 7 C 22.4156 13.4302 13.5594 -0.689E-03 0.277E-02 0.367E-02 8 C 21.0823 13.5295 11.2700 -0.491E-02 -0.265E-03 0.120E-02 9 C 18.4624 13.5784 11.2891 0.440E-02 0.316E-02 0.429E-02 10 O 24.9972 13.3888 13.4173 0.305E-03 -0.236E-03 -0.289E-03 11 O 11.7856 8.6384 11.7214 0.330E-02 0.509E-02 -0.796E-02 12 O 10.6397 11.0724 8.3682 0.427E-02 0.876E-03 0.619E-03 13 H 13.1350 14.2851 10.0556 0.518E-02 -0.143E-01 0.737E-02 14 H 13.7471 12.5238 15.4607 0.342E-02 0.446E-02 -0.984E-02 15 H 17.4512 13.3422 17.6539 0.464E-03 0.472E-03 -0.309E-03 16 H 22.1375 13.2377 17.6491 -0.611E-03 -0.810E-03 -0.652E-03 17 H 22.1373 13.5374 9.4973 -0.590E-03 -0.255E-02 0.431E-03 18 H 17.4369 13.6149 9.5011 0.240E-02 0.854E-03 0.152E-02 19 H 10.1643 9.3451 7.8466 0.853E-03 0.473E-03 0.437E-03 20 H 25.6881 13.2771 15.1381 -0.779E-03 -0.137E-03 -0.145E-02 **************************************************************** *** TOTAL STEP NR. 19 GEOMETRY STEP NR. 2 *** *** GNMAX= 2.266178E-01 [2.97E-02] ETOT= -103.656046 *** *** GNORM= 4.817647E-02 DETOT= -3.739E-03 *** *** CNSTR= 2.380569E-01 TCPU= 6786.92 *** <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 4 3 2 1 93.69283 3.692832E+00 **************************************************************** 1 1.817E-03 2.840E-04 -103.755783 2.501E-02 16.90 2 8.321E-04 9.334E-05 -103.775003 -1.922E-02 16.99 3 6.943E-04 4.757E-05 -103.776581 -1.579E-03 16.72 4 5.890E-04 2.106E-05 -103.777043 -4.613E-04 17.26 5 4.203E-04 1.043E-05 -103.777166 -1.236E-04 17.43 6 2.320E-04 6.660E-06 -103.777213 -4.675E-05 17.54 7 1.354E-04 4.970E-06 -103.777237 -2.383E-05 17.70 8 1.018E-04 3.270E-06 -103.777254 -1.730E-05 17.15 9 5.779E-05 2.066E-06 -103.777263 -8.338E-06 17.69 10 3.548E-05 1.410E-06 -103.777266 -3.320E-06 18.08 11 2.771E-05 1.041E-06 -103.777268 -1.696E-06 18.05 12 2.242E-05 7.643E-07 -103.777268 -9.508E-07 18.57 13 1.847E-05 5.428E-07 -103.777269 -5.853E-07 18.58 14 1.422E-05 3.893E-07 -103.777269 -3.323E-07 18.54 15 1.179E-05 2.920E-07 -103.777270 -1.618E-07 18.56 16 1.005E-05 2.224E-07 -103.777270 -9.495E-08 18.53 17 6.981E-06 1.709E-07 -103.777270 -5.434E-08 18.57 ================================================================ == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == ================================================================ ITER STATES SUBSPACE RESIDUAL TCPU 1 0 6 0.53212113E-01 179.78 2 0 12 0.15219347E-01 181.71 3 0 18 0.13191375E-01 185.23 4 0 24 0.12883032E-01 187.61 5 0 30 0.99309032E-02 189.80 6 0 36 0.83102883E-02 193.76 7 0 42 0.57550594E-02 197.75 8 0 48 0.39504193E-02 200.46 9 0 54 0.20270142E-02 205.89 10 0 60 0.97485181E-03 210.20 11 0 12 0.47714715E-03 182.40 12 0 18 0.31975626E-03 185.09 13 0 24 0.17830922E-03 187.27 14 1 30 0.11078200E-03 190.21 15 1 35 0.79664513E-04 162.51 16 1 40 0.44544397E-04 164.31 17 1 45 0.24150073E-04 167.29 18 1 50 0.13007314E-04 171.25 19 1 55 0.89339597E-05 174.08 20 2 60 0.47946302E-05 180.96 21 2 10 0.25754450E-05 121.80 22 2 14 0.15954401E-05 122.49 23 3 18 0.13673724E-05 124.05 24 3 21 0.11934358E-05 93.96 25 4 24 0.86750763E-06 95.05 26 5 26 0.55836303E-06 65.44 27 5 27 0.33940104E-06 34.74 28 5 28 0.18960732E-06 35.04 29 5 29 0.12243462E-06 35.24 30 6 30 0.81841845E-07 35.54 CALCULATION OF TDDFT FORCES CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.85 SECONDS NFI GEMAX CNORM ETOT(2) DETOT TCPU 1 0.005720 0.000191 -0.06224392 0.000 30.951 2 0.003203 0.000073 -0.08157577 -0.1933E-01 31.000 3 0.002344 0.000058 -0.08667674 -0.5101E-02 31.180 4 0.001527 0.000052 -0.09213548 -0.5459E-02 31.270 5 0.001014 0.000042 -0.09699337 -0.4858E-02 31.391 6 0.000651 0.000032 -0.10088146 -0.3888E-02 31.600 7 0.000484 0.000021 -0.10314984 -0.2268E-02 31.670 8 0.000350 0.000014 -0.10424410 -0.1094E-02 31.811 9 0.000243 0.000010 -0.10467405 -0.4300E-03 31.939 10 0.000164 0.000007 -0.10486801 -0.1940E-03 32.049 11 0.000108 0.000004 -0.10496387 -0.9586E-04 31.551 12 0.000069 0.000003 -0.10500447 -0.4059E-04 32.061 13 0.000050 0.000002 -0.10501961 -0.1515E-04 32.029 14 0.000030 0.000001 -0.10502521 -0.5600E-05 32.029 15 0.000020 0.000001 -0.10502751 -0.2298E-05 32.041 16 0.000012 0.000001 -0.10502851 -0.9997E-06 32.020 17 0.000009 0.000000 -0.10502903 -0.5155E-06 29.721 ======== 2nd Order Perturbation Energy -0.10502903 ========= ======== Equad(2) Hartree 0.02513425 ========= ======== Equad(2) XC -0.00307979 ========= ======== Equad(2) (H-e) 0.02536155 ========= ======== Elin(2) -0.09484311 ========= ======== Eind(2) -0.05760192 ========= TIME FOR TDDFT FORCE CALCULATION [s] 635.760 DENSITY WRITTEN TO FILE ./DENSITY_ES RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 C 11.6618 10.7585 10.7485 0.571E-02 0.939E-02 -0.898E-02 2 C 12.6530 13.1368 11.7104 -0.347E-01 -0.382E-02 0.255E-01 3 C 14.3311 13.4176 13.6931 0.202E-01 0.165E-01 -0.164E-01 4 C 17.1061 13.4937 13.5830 -0.316E-02 -0.175E-01 0.847E-03 5 C 18.4761 13.3969 15.8619 -0.174E-02 0.383E-02 -0.137E-02 6 C 21.0995 13.3508 15.8673 -0.584E-03 -0.219E-03 -0.171E-03 7 C 22.4163 13.4279 13.5553 -0.276E-03 0.237E-02 0.588E-03 8 C 21.0874 13.5298 11.2695 0.521E-03 -0.212E-03 0.217E-02 9 C 18.4578 13.5750 11.2850 -0.231E-02 0.475E-02 0.170E-02 10 O 24.9966 13.3892 13.4175 -0.612E-03 -0.105E-03 -0.928E-03 11 O 11.7835 8.6307 11.7287 0.251E-02 -0.519E-02 -0.156E-02 12 O 10.6363 11.0714 8.3671 0.279E-02 0.389E-03 0.105E-02 13 H 13.1287 14.2945 10.0532 0.690E-02 -0.108E-01 0.293E-02 14 H 13.7459 12.5228 15.4658 0.237E-02 0.263E-02 -0.714E-02 15 H 17.4509 13.3419 17.6541 0.697E-03 0.369E-03 -0.201E-03 16 H 22.1378 13.2383 17.6494 -0.100E-02 -0.112E-02 -0.123E-02 17 H 22.1375 13.5395 9.4972 -0.124E-02 -0.264E-02 0.110E-02 18 H 17.4351 13.6143 9.5001 0.315E-02 0.652E-03 0.240E-02 19 H 10.1636 9.3449 7.8461 0.100E-02 0.118E-02 0.256E-03 20 H 25.6888 13.2772 15.1394 -0.337E-03 -0.192E-03 -0.720E-03 **************************************************************** *** TOTAL STEP NR. 36 GEOMETRY STEP NR. 3 *** *** GNMAX= 2.583672E-02 [3.36E-02] ETOT= -103.655485 *** *** GNORM= 5.391426E-03 DETOT= 5.612E-04 *** *** CNSTR= 4.230660E-02 TCPU= 5687.54 *** <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 4 3 2 1 90.66217 6.621723E-01 **************************************************************** 1 6.745E-04 9.396E-05 -103.774537 2.733E-03 16.91 2 3.103E-04 3.086E-05 -103.776656 -2.119E-03 17.01 3 1.870E-04 1.531E-05 -103.776827 -1.712E-04 17.09 4 1.799E-04 6.698E-06 -103.776875 -4.816E-05 17.12 5 1.215E-04 3.259E-06 -103.776888 -1.302E-05 17.42 6 7.146E-05 2.145E-06 -103.776893 -4.792E-06 17.56 7 4.337E-05 1.608E-06 -103.776895 -2.643E-06 17.65 8 3.271E-05 1.049E-06 -103.776897 -1.927E-06 17.81 9 2.092E-05 6.686E-07 -103.776898 -9.165E-07 18.00 10 1.352E-05 4.867E-07 -103.776899 -3.998E-07 18.58 11 1.039E-05 3.805E-07 -103.776899 -2.277E-07 18.60 12 8.936E-06 2.830E-07 -103.776899 -1.434E-07 18.57 ================================================================ == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == ================================================================ ITER STATES SUBSPACE RESIDUAL TCPU 1 0 6 0.55805011E-01 180.60 2 0 12 0.16216090E-01 182.11 3 0 18 0.84962718E-02 185.72 4 0 24 0.63852902E-02 187.84 5 0 30 0.24237971E-02 190.98 6 0 36 0.10713351E-02 193.22 7 0 42 0.43692802E-03 197.04 8 0 48 0.24069714E-03 200.09 9 0 54 0.14943673E-03 205.73 10 0 60 0.85575789E-04 209.76 11 0 12 0.39937183E-04 182.86 12 0 18 0.30582278E-04 184.98 13 1 24 0.22253447E-04 186.99 14 1 29 0.17025326E-04 159.32 15 1 34 0.13695245E-04 161.66 16 1 39 0.76432301E-05 163.99 17 1 44 0.36059790E-05 167.39 18 1 49 0.21553948E-05 170.48 19 2 54 0.15758902E-05 174.07 20 2 58 0.13210766E-05 144.04 21 2 60 0.84447917E-06 92.36 22 3 10 0.52020696E-06 121.76 23 5 13 0.28080948E-06 91.08 24 6 14 0.71977567E-07 31.36 CALCULATION OF TDDFT FORCES CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.88 SECONDS NFI GEMAX CNORM ETOT(2) DETOT TCPU 1 0.005927 0.000189 -0.06456388 0.000 30.811 2 0.003224 0.000074 -0.08485061 -0.2029E-01 30.350 3 0.002397 0.000060 -0.09019485 -0.5344E-02 30.900 4 0.001564 0.000053 -0.09586910 -0.5674E-02 31.189 5 0.001020 0.000043 -0.10095397 -0.5085E-02 31.311 6 0.000659 0.000033 -0.10502950 -0.4076E-02 31.529 7 0.000509 0.000022 -0.10743039 -0.2401E-02 31.740 8 0.000373 0.000015 -0.10859957 -0.1169E-02 31.781 9 0.000260 0.000010 -0.10906129 -0.4617E-03 31.969 10 0.000171 0.000007 -0.10926866 -0.2074E-03 32.080 11 0.000114 0.000005 -0.10937204 -0.1034E-03 31.201 12 0.000068 0.000003 -0.10941617 -0.4413E-04 32.039 13 0.000049 0.000002 -0.10943301 -0.1684E-04 32.070 14 0.000030 0.000001 -0.10943934 -0.6335E-05 31.570 15 0.000019 0.000001 -0.10944196 -0.2615E-05 32.090 16 0.000011 0.000001 -0.10944309 -0.1134E-05 32.080 17 0.000010 0.000000 -0.10944366 -0.5723E-06 29.830 ======== 2nd Order Perturbation Energy -0.10944366 ========= ======== Equad(2) Hartree 0.02690996 ========= ======== Equad(2) XC -0.00318543 ========= ======== Equad(2) (H-e) 0.02601187 ========= ======== Elin(2) -0.09948514 ========= ======== Eind(2) -0.05969493 ========= TIME FOR TDDFT FORCE CALCULATION [s] 633.631 DENSITY WRITTEN TO FILE ./DENSITY_ES RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 C 11.6677 10.7532 10.7461 0.677E-02 0.549E-02 -0.832E-02 2 C 12.6594 13.1327 11.7072 -0.341E-01 -0.445E-02 0.261E-01 3 C 14.3234 13.4263 13.6969 0.185E-01 0.167E-01 -0.173E-01 4 C 17.1092 13.4925 13.5839 -0.181E-02 -0.181E-01 0.960E-03 5 C 18.4770 13.3946 15.8628 -0.122E-02 0.388E-02 -0.104E-02 6 C 21.0998 13.3510 15.8677 -0.111E-02 0.885E-04 -0.840E-04 7 C 22.4165 13.4264 13.5546 -0.108E-03 0.208E-02 0.675E-03 8 C 21.0875 13.5299 11.2683 0.233E-03 -0.685E-04 0.188E-02 9 C 18.4587 13.5720 11.2837 -0.180E-02 0.482E-02 0.128E-02 10 O 24.9969 13.3893 13.4180 -0.825E-03 -0.212E-03 -0.638E-03 11 O 11.7820 8.6329 11.7301 0.212E-02 -0.196E-02 -0.230E-02 12 O 10.6346 11.0711 8.3665 0.217E-02 0.100E-02 0.716E-03 13 H 13.1243 14.3010 10.0516 0.654E-02 -0.989E-02 0.238E-02 14 H 13.7446 12.5215 15.4699 0.222E-02 0.256E-02 -0.597E-02 15 H 17.4505 13.3417 17.6543 0.628E-03 0.380E-03 -0.221E-03 16 H 22.1384 13.2390 17.6501 -0.991E-03 -0.124E-02 -0.112E-02 17 H 22.1382 13.5411 9.4965 -0.126E-02 -0.264E-02 0.118E-02 18 H 17.4333 13.6139 9.4988 0.285E-02 0.704E-03 0.194E-02 19 H 10.1630 9.3442 7.8459 0.119E-02 0.121E-02 0.483E-03 20 H 25.6891 13.2774 15.1399 -0.335E-03 -0.192E-03 -0.748E-03 **************************************************************** *** TOTAL STEP NR. 48 GEOMETRY STEP NR. 4 *** *** GNMAX= 1.357891E-02 [8.71E-03] ETOT= -103.655964 *** *** GNORM= 3.931473E-03 DETOT= -4.790E-04 *** *** CNSTR= 3.023866E-02 TCPU= 5068.51 *** <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 4 3 2 1 90.48029 4.802858E-01 **************************************************************** 1 1.158E-03 1.771E-04 -103.767538 9.361E-03 17.44 2 6.214E-04 5.832E-05 -103.775147 -7.609E-03 16.94 3 2.395E-04 2.850E-05 -103.775765 -6.186E-04 17.08 4 2.741E-04 1.193E-05 -103.775937 -1.712E-04 17.22 5 2.098E-04 5.982E-06 -103.775980 -4.335E-05 17.41 6 1.326E-04 4.011E-06 -103.775997 -1.708E-05 17.55 7 8.920E-05 3.022E-06 -103.776007 -9.447E-06 17.67 8 6.928E-05 1.981E-06 -103.776014 -7.005E-06 17.83 9 4.864E-05 1.288E-06 -103.776017 -3.424E-06 17.95 10 3.282E-05 9.627E-07 -103.776019 -1.539E-06 18.13 11 2.578E-05 7.557E-07 -103.776019 -9.449E-07 18.10 12 2.309E-05 5.630E-07 -103.776020 -5.956E-07 18.55 13 1.976E-05 4.163E-07 -103.776020 -3.702E-07 18.53 14 1.559E-05 3.132E-07 -103.776021 -2.122E-07 17.69 15 1.224E-05 2.463E-07 -103.776021 -1.174E-07 18.30 16 9.084E-06 1.976E-07 -103.776021 -7.511E-08 18.55 ================================================================ == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == ================================================================ ITER STATES SUBSPACE RESIDUAL TCPU 1 0 6 0.73166540E-01 180.59 2 0 12 0.23292397E-01 181.82 3 0 18 0.16667562E-01 184.85 4 0 24 0.18075932E-01 187.86 5 0 30 0.13843294E-01 190.32 6 0 36 0.80491824E-02 192.77 7 0 42 0.49563494E-02 197.81 8 0 48 0.25813378E-02 201.71 9 0 54 0.15218802E-02 205.45 10 0 60 0.13080354E-02 211.13 11 0 12 0.71706911E-03 182.19 12 0 18 0.56062007E-03 185.33 13 1 24 0.36272163E-03 187.79 14 1 29 0.23804531E-03 158.68 15 1 34 0.20682713E-03 160.66 16 1 39 0.11438582E-03 163.94 17 1 44 0.52510467E-04 167.77 18 2 49 0.24238646E-04 171.21 19 3 53 0.15117664E-04 141.03 20 3 56 0.77191296E-05 111.76 21 3 59 0.49871935E-05 112.93 22 3 60 0.26536049E-05 62.59 23 3 9 0.12085671E-05 90.67 24 4 12 0.74456268E-06 91.89 25 6 14 0.56630715E-07 62.05 CALCULATION OF TDDFT FORCES CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.72 SECONDS NFI GEMAX CNORM ETOT(2) DETOT TCPU 1 0.006306 0.000199 -0.06945289 0.000 30.869 2 0.003395 0.000078 -0.09208320 -0.2263E-01 30.980 3 0.002495 0.000062 -0.09792400 -0.5841E-02 30.781 4 0.001611 0.000055 -0.10404900 -0.6125E-02 31.209 5 0.001066 0.000045 -0.10956901 -0.5520E-02 31.371 6 0.000695 0.000034 -0.11407994 -0.4511E-02 31.469 7 0.000557 0.000023 -0.11679726 -0.2717E-02 31.660 8 0.000412 0.000016 -0.11813779 -0.1341E-02 31.189 9 0.000291 0.000011 -0.11867025 -0.5325E-03 31.580 10 0.000191 0.000007 -0.11891172 -0.2415E-03 32.000 11 0.000127 0.000005 -0.11903306 -0.1213E-03 31.971 12 0.000081 0.000003 -0.11908586 -0.5280E-04 32.000 13 0.000057 0.000002 -0.11910664 -0.2077E-04 31.980 14 0.000031 0.000001 -0.11911460 -0.7964E-05 32.000 15 0.000021 0.000001 -0.11911797 -0.3370E-05 32.020 16 0.000012 0.000001 -0.11911940 -0.1431E-05 32.010 17 0.000010 0.000000 -0.11912015 -0.7520E-06 30.980 18 0.000009 0.000000 -0.11912057 -0.4143E-06 29.760 ======== 2nd Order Perturbation Energy -0.11912057 ========= ======== Equad(2) Hartree 0.03064877 ========= ======== Equad(2) XC -0.00341526 ========= ======== Equad(2) (H-e) 0.02788215 ========= ======== Elin(2) -0.11023690 ========= ======== Eind(2) -0.06399933 ========= TIME FOR TDDFT FORCE CALCULATION [s] 663.898 DENSITY WRITTEN TO FILE ./DENSITY_ES RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 C 11.6783 10.7459 10.7411 0.849E-02 0.135E-02 -0.803E-02 2 C 12.6732 13.1250 11.6990 -0.332E-01 -0.562E-02 0.258E-01 3 C 14.3087 13.4431 13.7062 0.159E-01 0.169E-01 -0.173E-01 4 C 17.1142 13.4916 13.5855 0.212E-03 -0.192E-01 0.101E-02 5 C 18.4784 13.3897 15.8641 -0.441E-03 0.398E-02 -0.363E-03 6 C 21.1011 13.3510 15.8683 -0.171E-02 0.666E-03 0.181E-03 7 C 22.4168 13.4236 13.5532 -0.134E-03 0.146E-02 0.655E-03 8 C 21.0881 13.5301 11.2661 -0.125E-03 0.276E-03 0.146E-02 9 C 18.4600 13.5659 11.2815 -0.815E-03 0.468E-02 0.613E-03 10 O 24.9977 13.3896 13.4188 -0.880E-03 -0.523E-04 -0.505E-03 11 O 11.7792 8.6342 11.7338 0.140E-02 0.124E-02 -0.260E-02 12 O 10.6314 11.0698 8.3654 0.140E-02 0.196E-02 0.404E-03 13 H 13.1156 14.3140 10.0486 0.565E-02 -0.833E-02 0.161E-02 14 H 13.7418 12.5184 15.4777 0.202E-02 0.260E-02 -0.399E-02 15 H 17.4497 13.3412 17.6546 0.488E-03 0.426E-03 -0.201E-03 16 H 22.1396 13.2405 17.6514 -0.107E-02 -0.145E-02 -0.963E-03 17 H 22.1397 13.5446 9.4952 -0.128E-02 -0.258E-02 0.125E-02 18 H 17.4297 13.6130 9.4963 0.224E-02 0.789E-03 0.102E-02 19 H 10.1615 9.3428 7.8453 0.152E-02 0.129E-02 0.777E-03 20 H 25.6896 13.2776 15.1409 -0.262E-03 -0.193E-03 -0.708E-03 **************************************************************** *** TOTAL STEP NR. 64 GEOMETRY STEP NR. 5 *** *** GNMAX= 1.562385E-02 [1.68E-02] ETOT= -103.656989 *** *** GNORM= 3.676367E-03 DETOT= -1.025E-03 *** *** CNSTR= 2.143856E-02 TCPU= 5192.77 *** <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 4 3 2 1 90.35173 3.517344E-01 **************************************************************** 1 1.259E-03 1.916E-04 -103.764879 1.114E-02 16.91 2 6.739E-04 6.295E-05 -103.773789 -8.910E-03 16.97 3 3.211E-04 3.099E-05 -103.774516 -7.267E-04 17.13 4 3.759E-04 1.288E-05 -103.774717 -2.015E-04 17.27 5 2.677E-04 6.484E-06 -103.774768 -5.031E-05 17.39 6 1.551E-04 4.305E-06 -103.774788 -1.993E-05 17.57 7 9.271E-05 3.228E-06 -103.774798 -1.082E-05 17.67 8 7.298E-05 2.119E-06 -103.774806 -7.835E-06 17.80 9 5.173E-05 1.371E-06 -103.774810 -3.897E-06 17.93 10 3.545E-05 1.022E-06 -103.774812 -1.710E-06 18.10 11 2.790E-05 8.052E-07 -103.774813 -1.062E-06 18.12 12 2.522E-05 6.059E-07 -103.774814 -6.811E-07 18.55 13 2.162E-05 4.513E-07 -103.774814 -4.308E-07 17.80 14 1.703E-05 3.409E-07 -103.774814 -2.556E-07 18.58 15 1.365E-05 2.689E-07 -103.774814 -1.418E-07 18.57 16 1.032E-05 2.172E-07 -103.774815 -9.106E-08 18.55 17 7.543E-06 1.754E-07 -103.774815 -5.790E-08 18.59 ================================================================ == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == ================================================================ ITER STATES SUBSPACE RESIDUAL TCPU 1 0 6 0.30490830E-01 179.52 2 0 12 0.83961221E-02 182.55 3 0 18 0.64015640E-02 184.85 4 0 24 0.46011058E-02 187.47 5 0