Re: [Wien] WIen2k install using Oneapi
Thank you, all problems have been solved. The key is to find the location of the omp_lib.mod. In the most recent ONEAPI, you should add the flag -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 to the compiler options. Best wishes! Xiayuyang - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期二, 2024年 5 月 28日 上午 4:53:15 主题: Re: [Wien] WIen2k install using Oneapi Seems to be a problem with the most recent ONEAPI. The include path for the compiler should be automatically set properly when you source the compilervars.sh files. Try to define an additional include path: O Compiler options:-O -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(IFORTROOT)/linux/compiler/include/intel64 Please check, if in your oneapi the IFORTROOT variable is set and the filestructure is still identical to mine. I do have a omp_lib.mod in the include path. Am 27.05.2024 um 20:19 schrieb 夏宇阳: > mstar.f90(57): error #7002: Error in opening the compiled module file. Check > INCLUDE paths. [OMP_LIB] > USE OMP_LIB > ^ > > sumpara.F(4): error #7002: Error in opening the compiled module file. Check > INCLUDE paths. [OMP_LIB] >use omp_lib > --^ > sumpara.F(407): error #6363: The intrinsic data types of the arguments must > be the same. [MAX] >BUFSIZE=MAX(NKKVL/OMP_GET_NUM_THREADS()+1, 1000) > -^ > Three errors still exists in compile.msg. > > It seems that we need omp_lib.module. What is that? And how can we get it? > > Best wishes! > -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WIen2k install using Oneapi
mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] USE OMP_LIB ^ sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] use omp_lib --^ sumpara.F(407): error #6363: The intrinsic data types of the arguments must be the same. [MAX] BUFSIZE=MAX(NKKVL/OMP_GET_NUM_THREADS()+1, 1000) -^ Three errors still exists in compile.msg. It seems that we need omp_lib.module. What is that? And how can we get it? Best wishes! - 原始邮件 - 发件人: "Nestoklon Mikhail" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期一, 2024年 5 月 27日 下午 6:16:24 主题: Re: [Wien] WIen2k install using Oneapi For mstar I have no idea why the error occurs, did you forget to add -qopenmp flag in compiler options? For reformat, add int to definition of function in reformat.c (line 3 of file SRC_reformat/reformat.c should be "int main(argc,argv)") M. On Mon, 27 May 2024 at 10:06, 夏宇阳 < [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] > wrote: Thank you, sir. But some error still exists. SRC_mstar/compile.msg:mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_reformat/compile.msg:reformat.c:3:1: error: type specifier missing, defaults to 'int'; ISO C99 and later do not support implicit int [-Wimplicit-int] SRC_reformat/compile.msg:1 warning and 1 error generated. SRC_sumpara/compile.msg:sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" < [ mailto:nestok...@gmail.com | nestok...@gmail.com ] > 收件人: "A Mailing list for WIEN2k users" < [ mailto:wien@zeus.theochem.tuwien.ac.at | wien@zeus.theochem.tuwien.ac.at ] > 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06 主题: Re: [Wien] WIen2k install using Oneapi Dear Xiayuyang, From the errors it is clear that you did not recompile libxc with a new compiler. Note that fftw and elpa (if you use it) should be also recompiled. Sincerely yours, Mikhail On Mon, 27 May 2024 at 07:36, 夏宇阳 < [ mailto: [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] | [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] ] > wrote: Dear all, When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only "icx". I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx". And it came out errors after complie. SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_X] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_C] SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not have a type, and must have an explicit type. [XC_POLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not have a type, and must have an explicit type. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_C] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_X] SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not have a type, and must have
Re: [Wien] WIen2k install using Oneapi
This is my compiler options. Current settings: M OpenMP switch: -qopenmp O Compiler options:-O -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include L Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS):-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core F FFTW options:-DFFTW3 -I/home/xiayuyang/fftw-3.3.10/include FFTW-LIBS: -L/home/xiayuyang/fftw-3.3.10/lib -lfftw3 FFTW-PLIBS: -lfftw3_mpi X LIBX options:-DLIBXC -I/home/xiayuyang/libxc-6.2.2/include LIBXC-LIBS: -L/home/xiayuyang/libxc-6.2.2/lib -lxcf03 -lxc And the 195 lines of modules.f is: inw%grid%len = (/( sqrt(sum( inw%grid%Cart(:,i)**2 )), i=1,3 )/) Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期一, 2024年 5 月 27日 下午 6:16:24 主题: Re: [Wien] WIen2k install using Oneapi For mstar I have no idea why the error occurs, did you forget to add -qopenmp flag in compiler options? For reformat, add int to definition of function in reformat.c (line 3 of file SRC_reformat/reformat.c should be "int main(argc,argv)") M. On Mon, 27 May 2024 at 10:06, 夏宇阳 < [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] > wrote: Thank you, sir. But some error still exists. SRC_mstar/compile.msg:mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_reformat/compile.msg:reformat.c:3:1: error: type specifier missing, defaults to 'int'; ISO C99 and later do not support implicit int [-Wimplicit-int] SRC_reformat/compile.msg:1 warning and 1 error generated. SRC_sumpara/compile.msg:sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" < [ mailto:nestok...@gmail.com | nestok...@gmail.com ] > 收件人: "A Mailing list for WIEN2k users" < [ mailto:wien@zeus.theochem.tuwien.ac.at | wien@zeus.theochem.tuwien.ac.at ] > 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06 主题: Re: [Wien] WIen2k install using Oneapi Dear Xiayuyang, From the errors it is clear that you did not recompile libxc with a new compiler. Note that fftw and elpa (if you use it) should be also recompiled. Sincerely yours, Mikhail On Mon, 27 May 2024 at 07:36, 夏宇阳 < [ mailto: [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] | [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] ] > wrote: Dear all, When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only "icx". I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx". And it came out errors after complie. SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_X] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_C] SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not have a type, and must have an explicit type. [XC_POLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not have a type, and must have an explicit type. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_C] SRC_lapw0/compile.msg:libxc_mod.F(38
Re: [Wien] WIen2k install using Oneapi
Thank you, sir. But some error still exists. SRC_mstar/compile.msg:mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_reformat/compile.msg:reformat.c:3:1: error: type specifier missing, defaults to 'int'; ISO C99 and later do not support implicit int [-Wimplicit-int] SRC_reformat/compile.msg:1 warning and 1 error generated. SRC_sumpara/compile.msg:sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06 主题: Re: [Wien] WIen2k install using Oneapi Dear Xiayuyang, From the errors it is clear that you did not recompile libxc with a new compiler. Note that fftw and elpa (if you use it) should be also recompiled. Sincerely yours, Mikhail On Mon, 27 May 2024 at 07:36, 夏宇阳 < [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] > wrote: Dear all, When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only "icx". I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx". And it came out errors after complie. SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_X] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_C] SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not have a type, and must have an explicit type. [XC_POLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not have a type, and must have an explicit type. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_C] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_X] SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS] SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not have a type, and must have an explicit type. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not have a type, and must have an explicit type. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not have a type, and must have an explicit type. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not have a type, and must have an explicit type. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only
[Wien] WIen2k install using Oneapi
Dear all, When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only "icx". I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx". And it came out errors after complie. SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_X] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_C] SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not have a type, and must have an explicit type. [XC_POLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not have a type, and must have an explicit type. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_C] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_X] SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS] SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not have a type, and must have an explicit type. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not have a type, and must have an explicit type. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not have a type, and must have an explicit type. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not have a type, and must have an explicit type. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_X] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_C] SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not have a type, and must have an explicit type. [XC_POLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not have a type, and must have an explicit type. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_C] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_X]
[Wien] ERROR Iin using LDA
Dear all, I cannot use the Vxc option LDA to calculate any struct(i have tried different materials). Everything is fine when doing init, but there is an error in scf. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7c1f5223960 in ??? #1 0x7c1f5222ac5 in ??? #2 0x7c1f4e4251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x7c1f4fa1082 in ??? at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394 #4 0x58fced8efc47 in ??? #5 0x58fced88680e in ??? #6 0x7c1f4e29d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0x7c1f4e29e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x58fced886834 in ??? #9 0x in ??? Segmentation fault (core dumped) grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. My system is Ubuntu 22.04. And the complier is gfortran. i followed the step on the pdf files provided by Gavin Abo to install wien2k. And Other options have no problem. Is there anyone have the same problem? How can i solve it? Looking forward to your reply. Best wishes! Yuyang. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in 2X2X2 supercel MgO following guide
The error looks similar to the error when i do LDA scf before. - 原始邮件 - 发件人: "夏宇阳" 收件人: "wien" 发送时间: 星期四, 2024年 5 月 02日 下午 8:21:35 主题: error in 2X2X2 supercel MgO following guide Dear all, When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first Mg as Mg1.And then i face an error when i do x nn. Fortran runtime error: Bad value during integer read Error termination. Backtrace: #0 0xb3c5d623960 in ??? #1 0xb3c5d6244d9 in ??? #2 0xb3c5d62510f in ??? #3 0xb3c5d8753a7 in ??? #4 0xb3c5d879ae5 in ??? #5 0xb3c5d87ae55 in ??? #6 0x583a57ce8bad in ??? #7 0x583a57ce726e in ??? #8 0xb3c5d229d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #9 0xb3c5d229e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #10 0x583a57ce7294 in ??? #11 0x in ??? Also, i cant use xcrysden to view the struct and setrmt for it. How can i fix it? Looking forward to your reply. With regards! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in 2X2X2 supercel MgO following guide
Dear all, When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first Mg as Mg1.And then i face an error when i do x nn. Fortran runtime error: Bad value during integer read Error termination. Backtrace: #0 0xb3c5d623960 in ??? #1 0xb3c5d6244d9 in ??? #2 0xb3c5d62510f in ??? #3 0xb3c5d8753a7 in ??? #4 0xb3c5d879ae5 in ??? #5 0xb3c5d87ae55 in ??? #6 0x583a57ce8bad in ??? #7 0x583a57ce726e in ??? #8 0xb3c5d229d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #9 0xb3c5d229e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #10 0x583a57ce7294 in ??? #11 0x in ??? Also, i cant use xcrysden to view the struct and setrmt for it. How can i fix it? Looking forward to your reply. With regards! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in x wplot -wf
No, i use the latest version,WIEN2k 23.2. - 原始邮件 - 发件人: "Gavin Abo" 收件人: "wien" 发送时间: 星期一, 2024年 4 月 29日 下午 2:23:25 主题: Re: [Wien] error in x wplot -wf What WIEN2k version? If you're using a version older than WIEN2k 23.2, MAT_TOL could be set as 1e-10_DPk. It may need relaxed to 1e-8_DPk or 1e-6_DPk. Refer to [1]. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19093.html On 4/28/2024 9:14 PM, 夏宇阳 wrote: > Dear all, > > When i use 'x wplot -wf 1' in wien2wannier, an error came out: > > Local rotation matrix not orthogonal > > i use the template, case.inwplot. what should i edit it? > > Looking for your reply. > > With regards! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in x wplot -wf
Dear all, When i use 'x wplot -wf 1' in wien2wannier, an error came out: Local rotation matrix not orthogonal i use the template, case.inwplot. what should i edit it? Looking for your reply. With regards! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in exercise 6(MgO surface slab)
PBE has no problem. The version is 23.2. The compiler are gfortran and OpenBLAS - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期二, 2024年 4 月 23日 下午 6:11:26 主题: Re: [Wien] error in exercise 6(MgO surface slab) Try PBE instead of LDA. Which version are you using ? Which compiler ? My present version runs fine with LDA and I cannot remember that there were problems related to LDA. Peter Blaha Am 23.04.2024 um 11:35 schrieb 夏宇阳: > It doesnt work with Si. > Same error came out. > > - 原始邮件 - > 发件人: "Rubel, Oleg" > 收件人: "A Mailing list for WIEN2k users" > 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59 > 主题: Re: [Wien] error in exercise 6(MgO surface slab) > > I see that the error occurs in the SCF cycle _before_ Wannier-related > commands are called. This means that you cannot run GaAs with XC=LDA. You can > test if Si runs with LDA (using identical initialization parameters). > > Oleg > >> On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: >> >> Caution: External email. >> >> run_lapw >> >> 发自我的手机 > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in exercise 6(MgO surface slab)
It doesnt work with Si. Same error came out. - 原始邮件 - 发件人: "Rubel, Oleg" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59 主题: Re: [Wien] error in exercise 6(MgO surface slab) I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters). Oleg > On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > run_lapw > > 发自我的手机 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Question of bad E(TOP) with no error
Thanks, so i need to use -nohdlo in init_lapw and change all of the 0.30 of d to a higher number in file in1. Is that right? - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期三, 2024年 4 月 10日 下午 3:06:30 主题: Re: [Wien] Question of bad E(TOP) with no error Hi, The use of HDLOs gives you the ultimate solution for the total energy with virtually "exact" (for the given DFT functional) result. However, HDLOs have not been implemented for all "properties". For instance, you cannot use HDLOs for optics or for wien2wanner (you can use, however, one HELO (a LO at higher energy). Am 10.04.2024 um 08:32 schrieb 夏宇阳: > Dear Prof.Blaha, > Thanks for your reply. It really helps me a lot. > > Actually,i did the initialization with -nodstart before, and there was an > error in the lapw2 calculation later.Now I know the reason. > > After plot the DOS and bandstructure of KFe2As2 slabs, i tried to use > wien2wannier for it. > > I followed the guide step by step and when i do > > x wannier90 -up > > An error came out. After check the file generated by "x w2w -up", i found > that all of the data in "*.mmnup" and the data at the bottom of "*.amnup" are > "NaN". > > The possible reason for this is in the "*.outputwfup", the LO COEFFICIENT of > Fe and As is NaN and "***" > > ATPAR > >ATOMIC PARAMETERS FOR Fe1 > > ENERGY PARAMETERS ARE 0.02 0.02 0.05 0.02 0.02 0.02 > > L U(R) U'(R) DU/DEDU'/DE NORM-U' > 0 -0.551142E+00 0.124267E+00 0.109667E+00 0.340139E+00 > 1 0.640043E+00 0.161089E+00 -0.789075E-01 -0.334058E+00 > 2 0.186063E+00 -0.174896E+00 -0.572407E+00 -0.542898E+00 > 3 0.825200E+00 0.874714E+00 -0.593096E-01 -0.306556E+00 > 4 0.950759E+00 0.151315E+01 -0.398060E-01 -0.274852E+00 > 5 0.105105E+01 0.218939E+01 -0.301429E-01 -0.254103E+00 > LO COEFFICIENT: l,A,B,C 0 0.86181 4.33109 0.0 > 0.0 > LO COEFFICIENT: l,A,B,C 0 0.06758 0.0 0.99586 > 0.0 > LO COEFFICIENT: l,A,B,C 1 0.74147 6.01428 0.0 > 0.0 > LO COEFFICIENT: l,A,B,C 1 0.10317 0.0 0.98454 > 0.0 > LO COEFFICIENT: l,A,B,C 2 0.97213 0.31600 0.0 > 0.0 > LO COEFFICIENT: l,A,B,C 2 0.0 > 0.0 > number of rad. functions per L: 3 3 3 2 2 2 > > ATPAR > >ATOMIC PARAMETERS FOR As2 > > ENERGY PARAMETERS ARE 0.42 0.02 0.02 0.02 0.02 0.02 > > L U(R) U'(R) DU/DEDU'/DE NORM-U' > 0 -0.229133E+00 0.708995E+00 0.212786E+00 0.312661E+00 > 1 0.523646E+00 -0.223201E+00 -0.137651E+00 -0.366257E+00 > 2 -0.722238E+00 -0.403473E+00 0.544474E-01 0.338522E+00 > 3 0.867710E+00 0.895087E+00 -0.617087E-01 -0.320081E+00 > 4 0.101233E+01 0.163812E+01 -0.401997E-01 -0.284836E+00 > 5 0.112453E+01 0.241620E+01 -0.300851E-01 -0.262492E+00 > LO COEFFICIENT: l,A,B,C 0 0.97291 1.04766 0.0 > 0.0 > LO COEFFICIENT: l,A,B,C 0 1.87772 0.0-0.92893 > 0.0 > LO COEFFICIENT: l,A,B,C 1 0.88419 3.36358 0.0 > 0.0 > LO COEFFICIENT: l,A,B,C 1 NaN 0.0 NaN > 0.0 > LO COEFFICIENT: l,A,B,C 2 0.44520 5.90551 0.0 > 0.0 > LO COEFFICIENT: l,A,B,C 2 0.09624 0.0 0.97840 > 0.0 > number of rad. functions per L: 3 3 3 2 2 2 > > What cause it? And What should i do next? > > Looking forward to your reply. > > With redards. > > Yuyang Xia > - 原始邮件 - > 发件人: "Peter Blaha" > 收件人: "wien" > 发送时间: 星期三, 2024年 4 月 10日 下午 1:26:52 > 主题: Re: [Wien] Question of bad E(TOP) with no error > > Hi, > > The "crazy" E-top is NOT a problem. > > > While for very low lying semicore states we expect to find E-top AND E-bottom > (STOP in the corresponding line of case.in1), this is not necessary for > higher states. (CONT in in1). We simply do not search for E-top much above > EF, since this could lead to an E-parameter (expansion energy of the radial > wavefunction) which is higher than EF and thus in the unoccupied region. > Obviously, during scf we are interested on an accurate description of the > OCCUPIED states below EF. > > > Just one fu
Re: [Wien] Question of bad E(TOP) with no error
Dear Prof.Blaha, Thanks for your reply. It really helps me a lot. Actually,i did the initialization with -nodstart before, and there was an error in the lapw2 calculation later.Now I know the reason. After plot the DOS and bandstructure of KFe2As2 slabs, i tried to use wien2wannier for it. I followed the guide step by step and when i do x wannier90 -up An error came out. After check the file generated by "x w2w -up", i found that all of the data in "*.mmnup" and the data at the bottom of "*.amnup" are "NaN". The possible reason for this is in the "*.outputwfup", the LO COEFFICIENT of Fe and As is NaN and "***" ATPAR ATOMIC PARAMETERS FOR Fe1 ENERGY PARAMETERS ARE 0.02 0.02 0.05 0.02 0.02 0.02 L U(R) U'(R) DU/DEDU'/DE NORM-U' 0 -0.551142E+00 0.124267E+00 0.109667E+00 0.340139E+00 1 0.640043E+00 0.161089E+00 -0.789075E-01 -0.334058E+00 2 0.186063E+00 -0.174896E+00 -0.572407E+00 -0.542898E+00 3 0.825200E+00 0.874714E+00 -0.593096E-01 -0.306556E+00 4 0.950759E+00 0.151315E+01 -0.398060E-01 -0.274852E+00 5 0.105105E+01 0.218939E+01 -0.301429E-01 -0.254103E+00 LO COEFFICIENT: l,A,B,C 0 0.86181 4.33109 0.0 0.0 LO COEFFICIENT: l,A,B,C 0 0.06758 0.0 0.99586 0.0 LO COEFFICIENT: l,A,B,C 1 0.74147 6.01428 0.0 0.0 LO COEFFICIENT: l,A,B,C 1 0.10317 0.0 0.98454 0.0 LO COEFFICIENT: l,A,B,C 2 0.97213 0.31600 0.0 0.0 LO COEFFICIENT: l,A,B,C 2 0.0 0.0 number of rad. functions per L: 3 3 3 2 2 2 ATPAR ATOMIC PARAMETERS FOR As2 ENERGY PARAMETERS ARE 0.42 0.02 0.02 0.02 0.02 0.02 L U(R) U'(R) DU/DEDU'/DE NORM-U' 0 -0.229133E+00 0.708995E+00 0.212786E+00 0.312661E+00 1 0.523646E+00 -0.223201E+00 -0.137651E+00 -0.366257E+00 2 -0.722238E+00 -0.403473E+00 0.544474E-01 0.338522E+00 3 0.867710E+00 0.895087E+00 -0.617087E-01 -0.320081E+00 4 0.101233E+01 0.163812E+01 -0.401997E-01 -0.284836E+00 5 0.112453E+01 0.241620E+01 -0.300851E-01 -0.262492E+00 LO COEFFICIENT: l,A,B,C 0 0.97291 1.04766 0.0 0.0 LO COEFFICIENT: l,A,B,C 0 1.87772 0.0-0.92893 0.0 LO COEFFICIENT: l,A,B,C 1 0.88419 3.36358 0.0 0.0 LO COEFFICIENT: l,A,B,C 1 NaN 0.0 NaN 0.0 LO COEFFICIENT: l,A,B,C 2 0.44520 5.90551 0.0 0.0 LO COEFFICIENT: l,A,B,C 2 0.09624 0.0 0.97840 0.0 number of rad. functions per L: 3 3 3 2 2 2 What cause it? And What should i do next? Looking forward to your reply. With redards. Yuyang Xia - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期三, 2024年 4 月 10日 下午 1:26:52 主题: Re: [Wien] Question of bad E(TOP) with no error Hi, The "crazy" E-top is NOT a problem. While for very low lying semicore states we expect to find E-top AND E-bottom (STOP in the corresponding line of case.in1), this is not necessary for higher states. (CONT in in1). We simply do not search for E-top much above EF, since this could lead to an E-parameter (expansion energy of the radial wavefunction) which is higher than EF and thus in the unoccupied region. Obviously, during scf we are interested on an accurate description of the OCCUPIED states below EF. Just one further remark (provided you did not have RMTs above 2.3 in the original setup with -prec 1): init_lapw -perc 1 -ecut -7.0 -sp runsp_lapw -i 1000 -fc 3 -p save_lapw unrelaxed runsp_lapw -i 1000 -min -fc 1 -p save_lapw relaxed init_lapw -prec 2 -ecut -7.0 -sp-nodstart<- this would save a lot of cpu time runsp_lapw -i 1000 -cc 0.0001 -p -nodstart will not produce a new density, but you would continue with the already converged one (from the previous runsp_lapw). Only if you had large spheres (above 2.3), prec 2 will reduce these spheres automatically and you must start over with dstart since the radial mesh has been changed. I am doing a project about KFe2As2 surface. After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc 0.0001. There is no error in the process, but when i check the scf1up and scf1dn, i found that E(TOP) is not good. ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0004: OVERALL ENERGY PARAMETER IS0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)=0.0158 APW+lo :E2_0004: E( 2)= -2.3962 E(BOTTOM)= -2.455 E(TOP)= -2.337 0 1 120 LOCAL ORBITAL :E0_0004: E( 0)=0.4158 APW+lo :E0_0004: E( 0)=
[Wien] Question of bad E(TOP) with no error
Dear all, I am doing a project about KFe2As2 surface. After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc 0.0001. There is no error in the process, but when i check the scf1up and scf1dn, i found that E(TOP) is not good. ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0004: OVERALL ENERGY PARAMETER IS0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)=0.0158 APW+lo :E2_0004: E( 2)= -2.3962 E(BOTTOM)= -2.455 E(TOP)= -2.337 0 1 120 LOCAL ORBITAL :E0_0004: E( 0)=0.4158 APW+lo :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.495 E(TOP)= -520.000 3 -1 175 LOCAL ORBITAL :E1_0004: E( 1)=0.0158 APW+lo :E1_0004: E( 1)=0.0158 LOCAL ORBITAL(SECDER) ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As2 :e__0005: OVERALL ENERGY PARAMETER IS0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0005: E( 2)=0.0158 APW+lo :E2_0005: E( 2)= -2.4026 E(BOTTOM)= -2.462 E(TOP)= -2.344 0 1 124 LOCAL ORBITAL :E0_0005: E( 0)=0.4158 APW+lo :E0_0005: E( 0)= -0.8200 E(BOTTOM)= -1.506 E(TOP)= -520.000 3 -1 175 LOCAL ORBITAL :E1_0005: E( 1)=0.0158 APW+lo :E1_0005: E( 1)=0.0158 LOCAL ORBITAL(SECDER) Is there any influence to the results? if is,what should i do? The structure is 1X1X1 supercell with 25 vacuum in z(for less time),rmt reduced 3%. init_lapw -perc 1 -ecut -7.0 -sp runsp_lapw -i 1000 -fc 3 -p save_lapw unrelaxed runsp_lapw -i 1000 -min -fc 1 -p save_lapw relaxed init_lapw -prec 2 -ecut -7.0 -sp runsp_lapw -i 1000 -cc 0.0001 -p in outputst,the As is As RHFS FOR SPIN 1 R-MT= 2.12000 R*V= -3.20524 V= -1.51191 FOR SPIN 2 R-MT= 2.12000 R*V= -2.68025 V= -1.26427 TOTAL CHARGE FOR SPIN1 : 18.0108162 TOTAL CHARGE FOR SPIN1 INSIDE SPHERE:15.842689296044156 TOTAL CHARGE FOR SPIN2 : 15.0108740 TOTAL CHARGE FOR SPIN2 INSIDE SPHERE:14.639384914097263 TOTAL CHARGE in sigma FOR SPIN1 : 0. TOTAL CHARGE in sigma FOR SPIN1 INSIDE SPHERE: 0. TOTAL CHARGE in sigma FOR SPIN2 : 0. TOTAL CHARGE in sigma FOR SPIN2 INSIDE SPHERE: 0. E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-861.070611 -861.062271 1.00 1.001. T 2S-109.198830 -109.195361 1.00 1.001. T 2P*-97.557529-97.550205 1.00 1.001. T 2P -94.870103-94.863015 2.00 2.001. T 3S -13.958022-13.947526 1.00 1.001. T 3P*-10.047612-10.035593 1.00 1.000. T 3P -9.678540 -9.666373 2.00 2.000. T 3D* -2.998617 -2.979436 2.00 2.000.9965 F 3D -2.945248 -2.925727 3.00 3.000.9963 F 4S -1.117588 -0.948715 1.00 1.000.6527 F 4P* -0.448722 -0.278655 1.00 0.000.4165 F 4P -0.428475 -0.258969 2.00 0.000.3984 F TOTAL CORE-CHARGE: 18.00 TOTAL CORE-CHARGE INSIDE SPHERE: 17.999236 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000764 TOTAL ENERGY (RYD):-4521.980893 SUM OF EI:-2.6347206E+03 NUC:-1.0916132E+04 COUL:-7.0407530E+03 V-XC SPIN 1:-1.1047898E+02 E-XC SPIN 1:-8.4909182E+01 V-XC SPIN 2:-1.0750097E+02 E-XC SPIN 2:-8.2641601E+01 In addition, in the bulk calulation, the As still has a bad E(TOP). Looking forward to your reply. With regards! Yuyang Xia ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in exercise 6(MgO surface slab)
Dear Oleg, i just follow the guide step by step. And the error is: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x817bc823960 in ??? #1 0x817bc822ac5 in ??? #2 0x817bc44251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x817bc5a1082 in ??? at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394 #4 0x57975d1a3c47 in ??? #5 0x57975d13a80e in ??? #6 0x817bc429d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0x817bc429e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x57975d13a834 in ??? #9 0x in ??? Segmentation fault (core dumped) > stop error This wont happen when use PBE and WC With regards! Yuyang Xia - 原始邮件 - 发件人: "Rubel, Oleg" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期二, 2024年 4 月 09日 下午 3:21:30 主题: Re: [Wien] error in exercise 6(MgO surface slab) Dear Yuyang, I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 -numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested with Wannier 3.X for the workshop. Please be more specific about your steps leading to the error message and the message itself. Thank you Oleg > On Apr 8, 2024, at 11:48 PM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > Dear Prof.Blaha, > It is on my home computer with wien2k_23. > > And there is another error existing when i do the scf of GaAs following the > guide of "wien2k + w2wannier+wannier90". > > I can't use LDA for initialization, and it will lead an error in scf > calculation. But I can use PBE and WC.They perform well. > > Looking forward to your reply. > > With regards! > > Yuyang Xia > > > > > > > > > 发自我的手机 > > > 原始邮件 > 发件人： Peter Blaha > 日期： 2024年4月9日周二 凌晨4:07 > 收件人： wien@zeus.theochem.tuwien.ac.at > 主 题： Re: [Wien] error in exercise 6(MgO surface slab) > Hi, > > Where does this happen and with which version of WIEN2k. > > It is on the workshop nodes or on your home computer with WIEN2k_23. > > I'm aware of this problem and I think I fixed in on the workshop nodes. > Of course it will still happen when using WIEN2k_23 and only the next > release will have fixed it. > > Peter Blaha > > Am 08.04.2024 um 16:43 schrieb 夏宇阳: > > Dear all, > > I am doing the latest exercise 6(MgO surface slab),and there is a error > > when do "init_lapw -prec 1n" > > > > STOP KGEN ENDS > > NUMK: 1000 > > basic k-mesh: 12, 12, 2 = 288, kfactor = .1000 > >NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for > > delta-K) > > At line 243 of file main.f (unit = 5, file = 'stdin') > > Fortran runtime error: Bad integer for item 1 in list input > > > > what should i do? > > Looking forward to your reply. > > > > With regards! > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in exercise 6(MgO surface slab)
Dear all, I am doing the latest exercise 6(MgO surface slab),and there is a error when do "init_lapw -prec 1n" STOP KGEN ENDS NUMK: 1000 basic k-mesh: 12, 12, 2 = 288, kfactor = .1000 NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K) At line 243 of file main.f (unit = 5, file = 'stdin') Fortran runtime error: Bad integer for item 1 in list input what should i do? Looking forward to your reply. With regards! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] how to choose the band indices in init_w2w of a parallel spin-polarized calculation
Dear all, i am doing the MLWF calculation of KFe2As2. and i wonder know how to set band indices. Here are the band data(They have two parts): spin up: TEMP.-SMEARING WITH0.00200 Ry -S / Kb = -1.23098122 -(T*S)/2 = -0.00061549 Chem Pot = 0.21595875 Bandranges (emin - emax) and occupancy: :BAN00138: 1380.1062260.203958 0.8232 :BAN00139: 1390.100.204162 0.8040 :BAN00140: 1400.1109640.207976 0.99987160 :BAN00141: 1410.1246190.222401 0.94618996 :BAN00142: 1420.1246200.224598 0.92998833 :BAN00143: 1430.1280980.237002 0.49531848 :BAN00144: 1440.1280980.244802 0.36415663 :BAN00145: 1450.1399460.256809 0.31798703 :BAN00146: 1460.1399540.268867 0.26439317 :BAN00147: 1470.1410060.275217 0.20029264 :BAN00148: 1480.1411940.280018 0.15643532 :BAN00149: 1490.2442340.323306 0.0001 :BAN00150: 1500.2466710.323513 0. :BAN00151: 1510.2586180.361356 0. :BAN00152: 1520.2586560.363918 0. :BAN00153: 1530.2702970.388945 0. Energy to separate low and high energystates: -0.22906 :NOE : NUMBER OF ELECTRONS = 277.000 spin down: TEMP.-SMEARING WITH0.00200 Ry -S / Kb = -1.23098122 -(T*S)/2 = -0.00061549 Chem Pot = 0.21595875 Bandranges (emin - emax) and occupancy: :BAN00128: 1280.1059870.189245 0.9992 :BAN00129: 1290.1063500.200158 0.8569 :BAN00130: 1300.1079010.202819 0.4998 :BAN00131: 1310.1145250.214050 0.99489891 :BAN00132: 1320.1146060.233903 0.93938606 :BAN00133: 1330.1869730.246794 0.28420547 :BAN00134: 1340.1870520.259525 0.27635539 :BAN00135: 1350.1942970.277080 0.21643727 :BAN00136: 1360.1943700.278194 0.21300873 :BAN00137: 1370.1972380.280269 0.12860379 :BAN00138: 1380.1972400.282380 0.12735150 :BAN00139: 1390.2039940.282578 0.07262851 :BAN00140: 1400.2039950.283249 0.07261446 :BAN00141: 1410.2443300.285107 0.0002 :BAN00142: 1420.2443350.288372 0.0002 :BAN00143: 1430.2454030.298816 0.0001 Energy to separate low and high energystates: -0.22073 :NOE : NUMBER OF ELECTRONS = 277.000 Looking for your reply With regards! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in lapw1
Dear prof.Blaha, Thank you very much ,sir. i forget it is a spin-polarized calculation. But when i use "lapw1 -h", it doesnt give me help information,but creates a blank "-h" and "fort.12" file for me. is there anything wrong? With regards - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43 主题: Re: [Wien] error in lapw1 It is missing the spherical potential, case.vsp Why ?? We don't know what you have done before. Did you run the scf cycle before ?? Is this a spin-polarized calculation ? Then you need to add -up or -dn switches. PS: x lapw1 -hdoes not harm. All our scripts have a -h (help) switch which just gives you some information. Am 30.03.2024 um 15:36 schrieb 夏宇阳: > Dear all, > there is a error when i do lapw1. > it said: > 'INILPW' - can't open unit: 18 > 'INILPW' -filename: 001relaxed.vsp > 'INILPW' - status: old form: formatted > 'LAPW1' - INILPW aborted unsuccessfully. > i think maybe the reason i wrongly used "lapw1 -h" to get help > what should i do now? > with regards > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in lapw1
Dear all, there is a error when i do lapw1. it said: 'INILPW' - can't open unit: 18 'INILPW' -filename: 001relaxed.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. i think maybe the reason i wrongly used "lapw1 -h" to get help what should i do now? with regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in bandstructure using x spaghetti
Hi, I am facing a error in the bandstructure with the commandline x spaghetti.My compiler is gfortran and openblas in Ubuntu.Program input is: "" At line 37 of file inview.f (unit = 5, file = 'TiC_2.insp') Fortran runtime error: Bad real number in item 2 of list input Error termination. Backtrace: #0 0x14c33ec23960 in ??? #1 0x14c33ec244d9 in ??? #2 0x14c33ec2510f in ??? #3 0x14c33ee701b6 in ??? #4 0x14c33ee715fd in ??? #5 0x14c33ee722aa in ??? #6 0x55d306f3fc93 in ??? #7 0x55d306f43ef2 in ??? #8 0x55d306f3731e in ??? #9 0x14c33e829d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #10 0x14c33e829e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #11 0x55d306f37344 in ??? #12 0x in ??? 0.083u 0.015s 0:00.09 100.0%0+0k 0+16io 0pf+0w error: command /home/xyy/wien2k/spaghetti spaghetti.def failed Could you help me to solve it? Thank you very much! Best wishes! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
